Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF34 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:.248,-.0069,-.8457;.1302,-.8749,.2548;-.9785,-.0383,-1.563;.4891,1.2866,-.3923;1.3434,-.4038,-1.7287;-2.3894,.477,-.6592;2.5729,-.717,-1.1337;1.9461,-2.0433,1.5486;-1.1754,3.1061,.297;-2.112,.0815,2.7741;3.4924,-.9927,-.6716;3.9793,-.1837,-.4517;-2.9766,.8441,.0389;-2.6517,1.8244,.1887;3.2718,-1.4856,.22;-2.7607,.2965,.8997;-2.1356,3.1831,.3652;-2.3924,3.7077,-.4037;2.8974,-2.1782,1.453;2.9984,-3.1288,1.3199;-2.3726,-.5167,2.0626;-1.5466,-.9334,1.7806;1.1149,-1.1514,-2.2954; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141375/Gau-33072.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141375/" 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/ CONF34 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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4066 1.4212 1.3917 1.4619 1.753 1.4013 0.9655 0.9833 1.0654 0.9656 0.9657 0.9654 0.9695 1.0424 1.0436 1.0428 1.4641 1.463 1.4711 0.9656 0.9652 0.9672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.996 109.4629 111.5763 109.5449 109.6211 108.6208 115.3306 117.4957 112.7973 106.4854 163.0225 108.4197 108.1048 107.8706 105.4625 105.4493 108.0772 105.5502 104.5719 108.327 105.6255 104.7378 108.8587 108.1381 104.556 103.4773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 8 1 1 1 8 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 178.4178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.2889 177.5412 176.0078 178.3295 179.3511 179.011 181.1079 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 60.6344 -58.5142 -177.6099 -46.6374 77.8186 -166.2207 -41.7647 74.1157 -161.4283 9.4101 -80.2835 36.5261 152.8608 -90.3295 56.4859 -57.7484 -9.2633 102.2726 107.4454 -141.0186 -38.6774 72.3688 73.07 -175.8838 124.359 14.3396 12.8495 -97.1699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 671.2362830018 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 38 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00169 0.00220 0.00310 0.00463 0.00720 0.00943 0.01216 0.01362 0.02841 0.02902 0.03066 0.03156 0.03894 0.04148 0.04360 0.04823 0.05135 0.05383 0.05914 0.06401 0.06511 0.06839 0.07353 0.08789 0.08839 0.10106 0.10675 0.11043 0.11483 0.11684 0.12434 0.13090 0.14077 0.15187 0.15275 0.15719 0.16064 0.16343 0.16664 0.18080 0.21426 0.25680 0.32046 0.35288 0.35706 0.38947 0.40155 0.41345 0.42592 0.42954 0.46801 0.49006 0.53227 0.53511 0.54190 0.54264 0.54364 0.54436 0.54692 0.57753 0.62418 0.79762 -4.29706311e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.72277 2.68635 2.66833 2.73233 3.46770 2.73217 1.82559 1.85491 1.99041 1.83754 1.83867 1.82734 1.83450 1.95550 1.95831 1.95806 2.84785 2.85092 2.85404 1.82737 1.82693 1.83996 1.87247 1.88363 1.95222 1.92083 1.94497 1.88893 2.06390 1.99856 1.96846 1.92105 2.64977 1.90017 1.83703 1.89290 1.82141 1.82384 1.86776 1.75336 1.84452 1.93932 1.77786 1.84635 1.95721 1.94105 1.84227 1.75890 3.04014 2.98911 2.97247 2.99308 3.13239 3.15758 3.11744 3.18931 1.05988 -0.98521 -3.08087 -1.01788 1.19710 -3.11389 -0.89892 1.05492 -3.01329 0.21918 -1.46278 0.54670 2.60815 -1.66555 0.88378 -1.07486 0.02165 1.96298 2.01816 -2.32370 -0.59221 1.33165 1.29730 -3.06202 2.45821 0.53014 0.56670 -1.36136 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00008 -0.00008 0.00002 0.00005 0.00030 -0.00027 0.00002 0.00001 0.00012 -0.00003 -0.00001 -0.00000 -0.00001 -0.00009 -0.00011 0.00007 0.00028 0.00022 -0.00030 -0.00000 -0.00001 0.00002 0.00002 -0.00006 0.00000 0.00011 -0.00005 -0.00002 0.00007 -0.00001 -0.00015 -0.00014 -0.00036 -0.00003 -0.00006 0.00004 0.00014 0.00005 0.00006 0.00014 -0.00005 -0.00017 0.00001 -0.00006 0.00003 0.00004 0.00001 -0.00017 0.00019 0.00003 -0.00001 -0.00016 -0.00003 0.00006 -0.00001 -0.00002 -0.00040 -0.00041 -0.00042 0.00006 -0.00027 0.00007 -0.00027 -0.00002 -0.00035 0.00037 0.00049 0.00053 0.00078 0.00083 -0.00033 -0.00048 -0.00027 -0.00033 -0.00033 -0.00039 -0.00007 -0.00010 0.00005 0.00003 0.00063 0.00072 0.00048 0.00056 -0.00005 0.00002 -0.00004 0.00002 0.00007 -0.00026 -0.00001 -0.00002 0.00009 0.00001 0.00000 -0.00000 0.00001 -0.00003 -0.00001 0.00003 0.00008 0.00016 -0.00007 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00000 -0.00004 -0.00002 0.00003 -0.00003 0.00010 0.00005 -0.00001 -0.00001 0.00002 0.00006 -0.00006 -0.00002 -0.00002 0.00003 -0.00002 0.00002 -0.00002 -0.00003 0.00002 -0.00002 -0.00004 0.00001 0.00008 -0.00010 0.00010 -0.00005 0.00017 -0.00009 -0.00006 0.00002 0.00001 -0.00003 -0.00005 -0.00005 0.00005 0.00017 0.00007 0.00019 0.00012 0.00023 -0.00000 -0.00005 -0.00008 -0.00014 -0.00018 -0.00012 -0.00015 -0.00001 -0.00002 0.00001 -0.00000 0.00009 0.00011 0.00011 0.00012 0.00019 0.00013 0.00017 0.00010 0.00002 -0.00006 -0.00002 0.00007 0.00037 -0.00052 0.00002 -0.00001 0.00021 -0.00002 -0.00001 -0.00000 -0.00000 -0.00012 -0.00012 0.00010 0.00036 0.00038 -0.00037 0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00000 0.00006 -0.00007 0.00002 0.00005 0.00009 -0.00010 -0.00015 -0.00037 -0.00001 -0.00000 -0.00002 0.00013 0.00003 0.00010 0.00011 -0.00004 -0.00019 -0.00002 -0.00004 0.00001 -0.00000 0.00002 -0.00009 0.00009 0.00014 -0.00006 0.00001 -0.00012 0.00000 0.00000 -0.00002 -0.00043 -0.00045 -0.00047 0.00012 -0.00011 0.00015 -0.00008 0.00010 -0.00012 0.00037 0.00044 0.00045 0.00064 0.00065 -0.00046 -0.00062 -0.00028 -0.00035 -0.00032 -0.00039 0.00002 0.00001 0.00016 0.00015 0.00082 0.00084 0.00065 0.00066 2.72279 2.68630 2.66831 2.73240 3.46808 2.73165 1.82560 1.85490 1.99062 1.83752 1.83866 1.82734 1.83450 1.95538 1.95819 1.95816 2.84821 2.85130 2.85367 1.82738 1.82693 1.83997 1.87249 1.88361 1.95222 1.92089 1.94490 1.88895 2.06395 1.99864 1.96837 1.92090 2.64940 1.90016 1.83702 1.89287 1.82154 1.82387 1.86786 1.75347 1.84449 1.93912 1.77784 1.84630 1.95722 1.94105 1.84229 1.75881 3.04023 2.98925 2.97242 2.99309 3.13227 3.15758 3.11744 3.18929 1.05944 -0.98567 -3.08134 -1.01776 1.19699 -3.11375 -0.89899 1.05502 -3.01341 0.21954 -1.46234 0.54715 2.60879 -1.66490 0.88333 -1.07548 0.02137 1.96263 2.01784 -2.32409 -0.59219 1.33166 1.29746 -3.06187 2.45904 0.53098 0.56735 -1.36070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001534 0.000436 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.079584e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4408 1.4216 1.412 1.4459 1.835 1.4458 0.9661 0.9816 1.0533 0.9724 0.973 0.967 0.9708 1.0348 1.0363 1.0362 1.507 1.5086 1.5103 0.967 0.9668 0.9737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.2847 107.9238 111.8537 110.0555 111.4385 108.228 118.2529 114.5088 112.7847 110.0683 151.8209 108.8718 105.254 108.455 104.3592 104.4983 107.015 100.46 105.6834 111.1146 101.8638 105.7878 112.1396 111.2141 105.5544 100.7777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 8 1 1 1 8 1 1 -1 -1 -1 -1 -2 -2 -2 174.1871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.2634 170.3102 171.4906 179.473 180.9161 178.6159 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 60.7266 -56.4486 -176.521 -58.32 68.5888 -178.413 -51.5042 60.4423 -172.6489 12.5578 -83.8114 31.3238 149.4361 -95.4288 50.6369 -61.5848 1.2403 112.4703 115.632 -133.138 -33.9314 76.2978 74.3301 -175.4407 140.8451 30.3749 32.4698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0206442562 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:.248,-.0069,-.8457;.1302,-.8749,.2548;-.9785,-.0383,-1.563;.4891,1.2866,-.3923;1.3434,-.4038,-1.7286;-2.3894,.477,-.6592;2.5729,-.717,-1.1337;1.9461,-2.0433,1.5486;-1.1754,3.1061,.297;-2.112,.0815,2.7741;3.4924,-.9927,-.6716;3.9793,-.1837,-.4517;-2.9767,.8441,.0389;-2.6517,1.8245,.1887;3.2718,-1.4856,.22;-2.7607,.2965,.8997;-2.1356,3.1831,.3652;-2.3924,3.7077,-.4037;2.8974,-2.1783,1.453;2.9984,-3.1288,1.3199;-2.3726,-.5167,2.0626;-1.5466,-.9334,1.7806;1.1149,-1.1514,-2.2954; 0.000000 1.406565 0.000000 1.421217 2.287683 0.000000 1.391679 2.284656 2.297827 0.000000 1.461855 2.372285 2.356310 2.317971 0.000000 2.687875 3.001887 1.752992 3.002094 3.981586 0.000000 2.447910 2.814168 3.641052 2.984267 1.401321 5.125889 0.000000 3.572516 2.517216 4.717524 4.120359 3.713655 5.479256 3.057208 0.000000 3.608677 4.189861 3.658691 2.560575 4.771493 3.049643 5.541884 6.150261 0.000000 4.322082 3.505587 4.484400 4.271341 5.696486 3.467148 6.152766 4.741756 4.020144 0.000000 3.395304 3.489455 4.657713 3.780512 2.466240 6.062601 1.065383 2.902392 6.286976 6.665992 0.000000 3.756241 3.974002 5.082954 3.787676 2.937243 6.406244 1.651573 3.404849 6.160703 6.897823 0.969495 0.000000 3.450353 3.557238 2.708740 3.520445 4.831567 0.983341 5.882947 5.903297 2.903115 2.968264 6.762144 7.048578 0.000000 3.582208 3.876874 3.055828 3.239149 4.960076 1.613484 5.958545 6.160225 1.958073 3.164453 6.813691 6.957997 1.043629 0.000000 3.530697 3.200614 4.831050 3.975315 2.947263 6.055903 1.706403 1.957973 6.392758 6.161538 1.042381 1.626871 6.671087 6.785721 0.000000 3.491533 3.185206 3.058327 3.634701 4.923643 1.612662 5.797335 5.296172 3.281797 1.995118 6.575105 6.890922 1.042789 1.688773 6.326873 0.000000 4.162150 4.649016 3.928627 3.325615 5.417847 2.904567 6.294975 6.736096 0.965693 3.927292 7.084179 7.028118 2.506961 1.464050 7.145469 3.001447 0.000000 4.578773 5.272344 4.168417 3.763689 5.711046 3.240771 6.690642 7.463741 1.527797 4.829800 7.536298 7.466199 2.955965 1.991199 7.709924 3.670247 0.965603 0.000000 4.125338 3.285120 5.357112 4.605424 3.960643 6.281892 2.988608 0.965613 6.771142 5.652058 2.504698 2.962527 6.755646 6.957970 1.462962 6.200411 7.433601 8.128603 0.000000 4.690501 3.800128 5.803262 5.359430 4.411134 6.778399 3.466703 1.529097 7.572374 6.207794 2.961939 3.574129 7.288731 7.598578 1.996152 6.713915 8.192024 8.875218 0.965167 0.000000 3.947822 3.108096 3.913704 4.179425 5.309834 2.897546 5.891836 4.609264 4.204169 0.965410 6.488430 6.839503 2.512322 3.011693 6.016057 1.471126 4.077460 4.891684 5.559240 6.018469 0.000000 3.313079 2.267857 3.507663 3.714048 4.576817 2.941475 5.050750 3.672101 4.319326 1.528647 5.604278 6.006735 2.870193 3.370668 5.094844 1.939800 4.392722 5.198731 4.626681 5.068418 0.967165 0.000000 2.040327 2.747607 2.481473 3.155440 0.965484 4.196286 1.914084 4.032643 5.485627 6.134536 2.883416 3.541238 5.115811 5.404980 3.330296 5.227378 6.035860 6.284116 4.275766 4.530736 5.617567 4.872856 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:-.2854,-.6858,-.404;-.5207,.7009,-.391;.7165,-.952,-1.3761;.1626,-1.0919,.8495;-1.498,-1.4337,-.7312;2.2631,-.1777,-1.0907;-2.678,-1.0765,-.0652;-2.5738,1.9493,.359;2.5447,-1.147,1.7871;2.0836,2.7228,.8003;-3.5793,-.7727,.4149;-3.5971,-1.1574,1.3047;3.0044,.3183,-.6766;3.2056,-.1784,.2189;-3.5592,.2646,.5152;2.615,1.2576,-.4452;3.4246,-.9072,1.4696;3.8454,-1.7506,1.2598;-3.4761,1.7217,.6168;-4.0332,2.1143,-.0665;1.9694,2.5442,-.1416;1.0266,2.352,-.24;-1.7017,-1.4218,-1.6749; 1.2027367 0.4686033 0.4052265 -24.65517 -24.64499 -24.64477 -19.18781 -19.18684 -19.16041 -19.16031 -19.15853 -19.13538 -6.85867 -1.20776 -1.16459 -1.15859 -1.09277 -1.09096 -1.05063 -1.04800 -1.04301 -1.02046 -0.59381 -0.58569 -0.58346 -0.58005 -0.57645 -0.56016 -0.55913 -0.55716 -0.53666 -0.50965 -0.50484 -0.45771 -0.44853 -0.43348 -0.42979 -0.42166 -0.41804 -0.41471 -0.40913 -0.39563 -0.39174 -0.37498 -0.37053 -0.35647 -0.35598 -0.35224 -0.33580 -0.01170 0.00858 0.01872 0.02646 0.05453 0.07367 0.07641 0.08969 0.10466 0.11337 0.12090 0.13186 0.13389 0.13684 0.14082 0.15025 0.15729 0.15852 0.16643 0.17614 0.17886 0.18208 0.18365 0.19210 0.19753 0.19841 0.20838 0.21383 0.21931 0.22744 0.23906 0.23998 0.25029 0.26174 0.27080 0.27883 0.28063 0.28301 0.29134 0.29617 0.30525 0.31693 0.33419 0.33709 0.34067 0.35503 0.36023 0.37487 0.39456 0.40318 0.41868 0.44299 0.45471 0.46462 0.47886 0.48195 0.48723 0.49152 0.49911 0.50421 0.50751 0.52823 0.54089 0.54659 0.55891 0.57801 0.58423 0.59780 0.60935 0.62445 0.65703 0.66265 0.66955 0.75563 0.87821 0.90971 0.91721 0.92525 0.93341 0.95412 0.96049 0.97599 0.98262 0.99337 1.00715 1.01312 1.01425 1.02099 1.03475 1.04958 1.06028 1.08185 1.11262 1.15104 1.15738 1.19725 1.21172 1.22866 1.24047 1.27057 1.27431 1.30461 1.30894 1.33018 1.34387 1.35007 1.36401 1.39021 1.39790 1.41713 1.41864 1.42775 1.43946 1.44454 1.45582 1.46282 1.46867 1.48533 1.53666 1.55563 1.56517 1.57794 1.59141 1.60070 1.62923 1.63378 1.64856 1.65811 1.67645 1.68083 1.72623 1.74679 1.80694 1.81277 1.83089 1.85425 1.93371 1.95111 1.95833 1.97634 1.98954 1.99841 2.01452 2.02894 2.03597 2.05974 2.08186 2.14219 2.21417 2.22819 2.26155 2.30920 2.31892 2.33071 2.35193 2.41055 2.45566 2.56569 2.58332 2.58793 2.61226 2.62190 2.65183 2.67574 2.67710 2.73352 2.78212 2.78378 2.81758 2.88448 3.09055 3.11093 3.13265 3.14327 3.14950 3.16868 3.17697 3.17798 3.24057 3.26436 3.27257 3.27806 3.28129 3.29461 3.30057 3.30436 3.46578 3.48509 3.50030 3.62398 3.67073 3.67397 3.77062 3.79402 3.79866 3.81131 3.82459 3.82914 3.83488 3.84831 3.85775 3.85963 3.86945 3.87967 3.89168 3.91015 3.92133 3.96252 3.96354 4.09961 4.23999 4.25069 4.38164 4.65561 4.66250 4.93444 4.94141 4.96099 5.00998 5.11100 5.15904 5.25269 5.32637 5.35493 5.39517 5.52574 5.57825 5.58140 5.59246 5.67424 5.68435 5.78470 5.83744 6.28879 6.30363 6.38542 6.41236 6.46107 6.50234 6.53757 6.59314 6.61016 14.56463 49.83915 49.84677 49.87181 49.88204 49.89649 49.93868 66.82690 66.83811 66.84511 1-A. -3.3674 2.0097 2.4091 4.6024 -9.5541 -44.9855 -54.2745 -10.4461 7.4632 -2.1647 26.7173 -8.7142 -18.0031 -10.4461 7.4632 -2.1647 -65.5107 15.7820 0.2731 -0.2918 -17.9726 21.7249 -15.0638 -11.4724 18.5395 14.9361 -1566.0625 -631.6744 -281.3549 -240.7165 27.3311 -95.6914 8.6552 2.6752 -6.7042 -277.7677 -370.8413 -138.0836 -86.8113 79.1856 28.4324 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:.1551,-.1391,-.9126;-.0069,-1.1038,.1453;-1.0879,-.0495,-1.5965;.4738,1.1035,-.3224;1.2281,-.5012,-1.8115;-2.5629,.4944,-.65;2.519,-.6464,-1.1769;1.4833,-1.5743,1.302;-.692,2.5339,.1643;-1.9564,-.3656,2.7343;3.4075,-.7946,-.6309;3.8499,.0613,-.5128;-2.9847,.8864,.1449;-2.466,1.7697,.3019;3.1029,-1.1368,.297;-2.7301,.244,.917;-1.5236,2.9331,.4738;-1.7242,3.6398,-.1549;2.4203,-1.5987,1.5606;2.6137,-2.5243,1.7617;-2.1981,-.7778,1.8937;-1.3555,-1.0154,1.4676;1.0269,-1.2865,-2.3371; 0.000000 1.440828 0.000000 1.421558 2.305199 0.000000 1.412020 2.306949 2.321924 0.000000 1.445886 2.391133 2.369373 2.315517 0.000000 2.803177 3.117669 1.835030 3.114421 4.088017 0.000000 2.432144 2.887522 3.679948 2.824086 1.445804 5.234973 0.000000 2.954335 1.944243 4.163807 3.290640 3.303138 4.945866 2.842295 0.000000 3.003697 3.701715 3.151393 1.908395 4.099127 2.884995 4.714234 4.785722 0.000000 4.220160 3.323950 4.428398 4.172276 5.551979 3.544237 5.950314 3.917136 4.075661 0.000000 3.329693 3.515136 4.657855 3.507799 2.495925 6.107964 1.053282 2.836640 5.340131 6.346676 0.000000 3.721743 4.082363 5.056500 3.538433 2.979459 6.428856 1.647201 3.401393 5.215407 6.666274 0.970778 0.000000 3.468161 3.581613 2.739763 3.496624 4.847737 0.981578 5.864081 5.230347 2.823343 3.054525 6.654872 6.915533 0.000000 3.462472 3.785343 2.968612 3.078302 4.823913 1.594344 5.733690 5.270629 1.936544 3.276626 6.476407 6.593397 1.036293 0.000000 3.338869 3.113730 4.725502 3.509295 2.892202 5.971545 1.659442 1.955686 5.281390 5.668554 1.034805 1.627649 6.416818 6.281814 0.000000 3.437841 3.134971 3.016794 3.541172 4.864965 1.595735 5.721102 4.605136 3.156634 2.067118 6.414440 6.736051 1.036159 1.666116 6.026259 0.000000 3.765387 4.324866 3.656727 2.823247 4.958724 2.879273 5.646268 5.481158 0.972982 4.022247 6.279444 6.172059 2.536097 1.507017 6.164398 2.980457 0.000000 4.287865 5.053811 4.011700 3.360357 5.348691 3.292702 6.117289 6.292632 1.546115 4.944211 6.798888 6.633549 3.043000 2.063040 6.805999 3.700313 0.967005 0.000000 3.657611 2.853003 4.967382 3.825774 3.741278 5.839570 2.900075 0.972385 5.358552 4.696170 2.534496 3.016308 6.115062 6.066865 1.508640 5.507904 6.105080 6.896507 0.000000 4.345764 3.390920 5.577109 4.699346 4.333701 6.459599 3.488684 1.546520 6.250160 5.147016 3.057222 3.658838 6.751950 6.809791 2.076046 6.077301 6.968388 7.777348 0.966772 0.000000 3.717572 2.822104 3.734217 3.948301 5.054069 2.867411 5.629984 3.812737 4.028199 0.966988 6.147850 6.563013 2.538981 3.015857 5.547895 1.510292 4.030046 4.892487 4.702621 5.120641 0.000000 2.952088 1.890721 3.223875 3.322630 4.206151 2.867375 4.705424 2.897967 3.838782 1.545325 5.209405 5.672461 2.832086 3.217000 4.611105 1.943958 4.075051 4.943618 3.821710 4.256462 0.973663 0.000000 2.026262 2.695245 2.559429 3.174381 0.966058 4.347878 1.995537 3.678899 4.879226 5.955458 2.969876 3.621354 5.193663 5.338973 3.357194 5.200641 5.675420 6.049642 4.151066 4.566259 5.344005 4.497179 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:-.3007,-.6478,-.5524;-.4483,.7808,-.6679;.7849,-1.029,-1.3873;-.0032,-.9464,.7952;-1.5149,-1.3452,-.9129;2.4428,-.328,-1.0307;-2.6722,-.9798,-.1272;-1.8669,1.7158,.2775;1.7,-1.1766,1.6247;1.8924,2.7657,.6087;-3.4775,-.6133,.4443;-3.504,-1.0883,1.2904;3.0717,.1555,-.4526;2.9921,-.3176,.466;-3.2488,.3783,.6323;2.6539,1.0977,-.3456;2.6499,-1.0137,1.7581;3.0613,-1.8877,1.8025;-2.6943,1.773,.7851;-3.2363,2.4323,.3311;1.8481,2.373,-.2738;.9438,2.0221,-.3584;-1.7191,-1.2785,-1.8547; 1.1738301 0.5487512 0.4843703 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.83D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 -1.32483485e+00 7.90681998e-01 9.47811864e-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 0.005228809 -0.003057831 -0.004625143 -0.001283176 -0.005660535 0.008178467 -0.007066652 -0.000517741 -0.004235789 0.001157354 0.008287213 0.003409529 0.001018458 -0.000073344 -0.002235281 0.000345327 0.000286779 -0.000402892 -0.001073240 0.000165586 0.000317982 -0.003732639 0.001705207 0.000483897 0.003683843 -0.000548787 0.000523273 -0.000215135 0.001387845 0.002447613 0.002004579 0.000051024 0.001389716 0.000632473 0.000597003 -0.000730259 0.000470406 -0.000448852 0.000081803 -0.001649557 -0.002722017 -0.000262842 0.000474306 0.001595384 -0.002219155 -0.000884129 0.001625893 -0.002126410 -0.000319798 0.001181960 0.000901424 -0.001471552 0.002072302 -0.001339426 0.000641934 -0.000175989 0.001243014 0.001160609 -0.002882688 0.000247484 -0.000708302 -0.001268412 0.000694653 0.003059775 -0.001631745 -0.001797371 -0.001473690 0.000031744 0.000055713 0.008287213 0.002499634 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.018732009557 -784.018732747048 -0.000000737491 -784.018732749730 -0.000000002682 -784.018732754729 -0.000000004999 -784.018732754894 -0.000000000165 -784.018732754917 -0.000000000023 -784.018732755 6 7.814120881981e+02 -3.231287626903e+03 9.724657410857e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT12139.500S Wed Jun 28 15:01:55 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 1.075078 -0.501124 -0.482691 -0.456631 -0.830019 0.386118 0.596695 0.344666 0.342668 0.329590 -0.651441 0.365652 -0.666966 0.547360 0.543310 0.538479 -0.615711 0.336961 -0.617498 0.340443 -0.607912 0.344040 0.338932 1.00000 -24.65883 -24.65853 -24.65618 -19.19707 -19.19595 -19.15366 -19.15303 -19.15262 -19.14009 -6.87086 -1.21217 -1.16974 -1.16784 -1.09999 -1.09851 -1.04175 -1.04051 -1.03689 -1.02589 -0.59850 -0.59491 -0.58562 -0.58416 -0.58151 -0.56153 -0.55661 -0.55357 -0.53827 -0.51539 -0.50927 -0.45868 -0.44986 -0.43734 -0.43251 -0.42800 -0.41721 -0.41619 -0.41055 -0.40066 -0.39959 -0.38495 -0.37742 -0.35254 -0.35168 -0.34902 -0.34171 -0.01091 0.01248 0.02056 0.02581 0.06242 0.07139 0.07823 0.09379 0.10644 0.11747 0.12201 0.13472 0.13855 0.13995 0.14109 0.15392 0.16164 0.16675 0.17053 0.17343 0.17565 0.18352 0.19091 0.19370 0.19870 0.20772 0.21269 0.21856 0.22768 0.23302 0.24380 0.24750 0.26039 0.26424 0.26980 0.27726 0.28081 0.28190 0.28651 0.29323 0.30794 0.31237 0.33188 0.33589 0.34611 0.34864 0.36117 0.37253 0.39021 0.41540 0.43034 0.45956 0.46340 0.47687 0.47975 0.48745 0.49154 0.49734 0.50556 0.50941 0.52231 0.53205 0.53765 0.54974 0.56580 0.56829 0.60371 0.61465 0.61918 0.63455 0.64398 0.66164 0.68814 0.75963 0.88716 0.92466 0.92733 0.93673 0.94397 0.95265 0.96224 0.97117 0.99428 1.00154 1.00759 1.01196 1.03134 1.04786 1.05128 1.06938 1.07593 1.10226 1.10380 1.16974 1.17546 1.19192 1.20873 1.21541 1.25011 1.25647 1.28342 1.29206 1.31166 1.33237 1.34639 1.35323 1.36771 1.37084 1.37436 1.40411 1.40998 1.42019 1.42986 1.43440 1.44632 1.45511 1.46833 1.48945 1.50702 1.54367 1.56740 1.57910 1.58698 1.59890 1.61898 1.62865 1.65136 1.65821 1.71091 1.72147 1.72479 1.74306 1.79459 1.80725 1.82410 1.85698 1.93113 1.94220 1.98422 1.99457 1.99937 2.00521 2.01370 2.04564 2.13155 2.13969 2.16938 2.19512 2.20069 2.21383 2.26209 2.29522 2.33605 2.34389 2.36812 2.41360 2.44433 2.56930 2.59047 2.60125 2.62807 2.66833 2.67578 2.68253 2.71352 2.73638 2.76855 2.78549 2.80697 2.87809 3.10363 3.11081 3.11656 3.12535 3.13283 3.13829 3.16009 3.19307 3.21279 3.25631 3.26237 3.27934 3.28085 3.29585 3.31108 3.32037 3.45262 3.47443 3.50790 3.64470 3.67762 3.68758 3.76881 3.78284 3.80227 3.80744 3.81629 3.82707 3.83568 3.83876 3.84547 3.85430 3.86162 3.88351 3.89063 3.90508 3.91062 3.93908 3.95504 4.08101 4.20579 4.22249 4.35943 4.63849 4.66187 4.94786 4.95101 4.95843 5.01691 5.10333 5.15846 5.25423 5.33241 5.34647 5.38290 5.52166 5.59527 5.59744 5.60997 5.63440 5.65601 5.71568 5.76454 6.30025 6.30795 6.38406 6.42137 6.48837 6.53368 6.59681 6.61374 6.64137 14.53246 49.83251 49.84330 49.87242 49.88146 49.89943 49.94418 66.81794 66.83495 66.84217 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 1.061212 -0.515603 -0.449878 -0.468607 -0.763491 0.368569 0.545559 0.345947 0.351713 0.332839 -0.566386 0.364120 -0.555313 0.505372 0.514606 0.508995 -0.651400 0.341548 -0.651259 0.345630 -0.642263 0.345429 0.332661 1.00000 -1.47747827e+00 3.76001150e-01 8.66944636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7554 0.9557 2.2036 4.4578 -18.1325 -43.9136 -55.9110 -7.1871 3.6331 -2.4471 21.1865 -4.5946 -16.5920 -7.1871 3.6331 -2.4471 -58.7562 18.6036 -10.4098 -4.4313 -12.7140 31.6307 -16.1213 -17.7012 25.6697 6.8039 -1377.1251 -547.6819 -353.4417 -128.1190 -29.7557 -91.8745 2.5876 -3.3019 -10.5192 -218.3310 -290.6541 -145.6215 -52.5909 65.8859 18.7328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0187328 4.058E-9 1.969E-5 7.387894,1.222081,-8.609975,-12.741442,-1.6875826,-3.852261 C01 [X(B1F3H13O6)] 1.6098063 -0.2287877 0.657337 0.000023392 0.000010385 0.000024880 0.000002653 0.000007937 -0.000015811 -0.000006386 0.000014718 -0.000031719 -0.000003528 0.000004123 0.000015333 0.000027730 0.000023906 0.000003600 -0.000008390 -0.000026793 0.000011074 -0.000032311 0.000039937 -0.000024600 0.000010274 -0.000008425 -0.000012534 -0.000013606 -0.000007838 0.000026608 -0.000009434 -0.000034686 -0.000010266 0.000024217 0.000009139 0.000018446 -0.000000226 0.000026546 0.000010302 0.000018519 0.000031249 -0.000003171 -0.000027937 -0.000034579 0.000010378 0.000015002 0.000018281 -0.000022970 -0.000002878 -0.000044210 0.000013803 -0.000002889 0.000002956 0.000036037 -0.000018431 -0.000004048 0.000035141 -0.000010199 -0.000001619 -0.000005653 0.000008386 -0.000009658 -0.000025277 0.000002489 -0.000024632 -0.000023848 0.000001526 -0.000023240 -0.000014898 0.000002029 0.000030551 -0.000014856 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:.1551,-.1391,-.9126;-.0069,-1.1038,.1453;-1.0879,-.0495,-1.5965;.4738,1.1035,-.3224;1.2281,-.5012,-1.8115;-2.5629,.4944,-.65;2.519,-.6464,-1.1769;1.4833,-1.5743,1.302;-.692,2.5339,.1644;-1.9564,-.3656,2.7343;3.4075,-.7946,-.6309;3.8499,.0613,-.5128;-2.9847,.8864,.1449;-2.466,1.7697,.3019;3.1029,-1.1368,.297;-2.7301,.244,.917;-1.5236,2.9331,.4738;-1.7242,3.6398,-.1549;2.4203,-1.5987,1.5606;2.6137,-2.5243,1.7617;-2.1981,-.7778,1.8937;-1.3555,-1.0154,1.4676;1.0269,-1.2865,-2.3371; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF34 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:.1551,-.1391,-.9126;-.0069,-1.1038,.1453;-1.0879,-.0495,-1.5965;.4738,1.1035,-.3224;1.2281,-.5012,-1.8115;-2.5629,.4944,-.65;2.519,-.6464,-1.1769;1.4833,-1.5743,1.302;-.692,2.5339,.1643;-1.9564,-.3656,2.7343;3.4075,-.7946,-.6309;3.8499,.0613,-.5128;-2.9847,.8864,.1449;-2.466,1.7697,.3019;3.1029,-1.1368,.297;-2.7301,.244,.917;-1.5236,2.9331,.4738;-1.7242,3.6398,-.1549;2.4203,-1.5987,1.5606;2.6137,-2.5243,1.7617;-2.1981,-.7778,1.8937;-1.3555,-1.0154,1.4676;1.0269,-1.2865,-2.3371; Optimization basicity/ CONF34 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/CONF34/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4408 1.4216 1.412 1.4459 1.835 1.4458 0.9661 0.9816 1.0533 0.9724 0.973 0.967 0.9708 1.0348 1.0363 1.0362 1.507 1.5086 1.5103 0.967 0.9668 0.9737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 3 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 3 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 107.2847 107.9238 111.8537 110.0555 111.4385 108.228 118.2529 114.5088 112.7847 110.0683 151.8209 108.8718 105.254 108.455 104.3592 104.4983 107.015 100.46 105.6834 111.1146 101.8638 105.7878 112.1396 111.2141 105.5544 100.7777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 8 1 1 1 8 1 1 1 -1 -1 -1 -1 -2 -2 -2 -2 174.1871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.2634 170.3102 171.4906 179.473 180.9161 178.6159 182.7337 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 4 5 2 2 3 3 4 4 1 1 1 23 23 3 3 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 60.7266 -56.4486 -176.521 -58.32 68.5888 -178.413 -51.5042 60.4423 -172.6489 12.5578 -83.8114 31.3238 149.4361 -95.4288 50.6369 -61.5848 1.2403 112.4703 115.632 -133.138 -33.9314 76.2978 74.3301 -175.4407 140.8451 30.3749 32.4698 -78.0005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00113 0.00142 0.00169 0.00198 0.00294 0.00650 0.00681 0.00765 0.00967 0.01038 0.01282 0.01971 0.02025 0.02240 0.02405 0.02477 0.02540 0.02571 0.02677 0.03392 0.03402 0.03652 0.03732 0.04255 0.04362 0.04651 0.04947 0.05098 0.05210 0.05522 0.06470 0.06909 0.07778 0.08251 0.08518 0.08784 0.08879 0.09396 0.09822 0.10183 0.13879 0.15808 0.18209 0.23099 0.26485 0.28099 0.30651 0.32059 0.34323 0.35051 0.37669 0.38648 0.45242 0.48382 0.49148 0.49206 0.50821 0.52133 0.52158 0.52180 0.52198 0.59199 0.78578 Angle between quadratic step and forces= 57.36 degrees. 1 2 0.00053417 0.00000086 0.00000018 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.72277 2.68635 2.66833 2.73233 3.46770 2.73217 1.82559 1.85491 1.99041 1.83754 1.83867 1.82734 1.83450 1.95550 1.95831 1.95806 2.84785 2.85092 2.85404 1.82737 1.82693 1.83996 1.87247 1.88363 1.95222 1.92083 1.94497 1.88893 2.06390 1.99856 1.96846 1.92105 2.64977 1.90017 1.83703 1.89290 1.82141 1.82384 1.86776 1.75336 1.84452 1.93932 1.77786 1.84635 1.95721 1.94105 1.84227 1.75890 3.04014 2.98911 2.97247 2.99308 3.13239 3.15758 3.11744 3.18931 1.05988 -0.98521 -3.08087 -1.01788 1.19710 -3.11389 -0.89892 1.05492 -3.01329 0.21918 -1.46278 0.54670 2.60815 -1.66555 0.88378 -1.07486 0.02165 1.96298 2.01816 -2.32370 -0.59221 1.33165 1.29730 -3.06202 2.45821 0.53014 0.56670 -1.36136 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 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 -0.00015 0.00005 -0.00009 0.00017 0.00054 -0.00214 0.00002 -0.00002 0.00078 -0.00003 -0.00002 0.00001 -0.00000 -0.00044 -0.00035 0.00032 0.00112 0.00157 -0.00117 0.00000 -0.00000 -0.00001 0.00008 0.00006 -0.00000 0.00009 -0.00022 0.00000 -0.00072 0.00027 -0.00003 0.00031 0.00008 0.00005 -0.00004 -0.00013 0.00025 -0.00001 0.00023 -0.00030 -0.00004 -0.00022 -0.00019 -0.00007 -0.00020 -0.00020 0.00008 0.00012 0.00022 0.00016 -0.00031 0.00010 -0.00008 -0.00006 -0.00010 0.00006 -0.00090 -0.00107 -0.00099 -0.00023 0.00041 -0.00018 0.00046 -0.00016 0.00048 0.00198 0.00033 0.00025 -0.00011 -0.00019 -0.00149 -0.00184 -0.00011 -0.00041 -0.00019 -0.00049 0.00012 -0.00012 0.00029 0.00005 0.00073 0.00062 0.00036 0.00025 -0.00015 0.00005 -0.00009 0.00017 0.00054 -0.00214 0.00002 -0.00002 0.00078 -0.00003 -0.00002 0.00001 -0.00000 -0.00044 -0.00035 0.00032 0.00112 0.00157 -0.00117 0.00000 -0.00000 -0.00001 0.00008 0.00006 -0.00000 0.00009 -0.00022 0.00000 -0.00072 0.00027 -0.00003 0.00031 0.00008 0.00005 -0.00004 -0.00013 0.00025 -0.00001 0.00023 -0.00030 -0.00004 -0.00022 -0.00019 -0.00007 -0.00020 -0.00020 0.00008 0.00012 0.00022 0.00016 -0.00031 0.00010 -0.00008 -0.00006 -0.00010 0.00006 -0.00090 -0.00107 -0.00099 -0.00023 0.00041 -0.00018 0.00046 -0.00016 0.00048 0.00198 0.00033 0.00025 -0.00011 -0.00019 -0.00149 -0.00184 -0.00011 -0.00041 -0.00019 -0.00049 0.00012 -0.00012 0.00029 0.00005 0.00073 0.00062 0.00036 0.00025 2.72261 2.68641 2.66825 2.73249 3.46825 2.73003 1.82560 1.85489 1.99119 1.83751 1.83865 1.82735 1.83450 1.95506 1.95796 1.95838 2.84897 2.85249 2.85286 1.82738 1.82693 1.83995 1.87255 1.88369 1.95221 1.92092 1.94475 1.88893 2.06318 1.99882 1.96843 1.92137 2.64986 1.90022 1.83698 1.89277 1.82167 1.82383 1.86800 1.75305 1.84448 1.93909 1.77767 1.84627 1.95700 1.94085 1.84235 1.75902 3.04036 2.98927 2.97217 2.99318 3.13231 3.15752 3.11734 3.18937 1.05897 -0.98629 -3.08186 -1.01810 1.19751 -3.11407 -0.89845 1.05476 -3.01281 0.22116 -1.46245 0.54696 2.60804 -1.66574 0.88229 -1.07670 0.02153 1.96256 2.01797 -2.32419 -0.59210 1.33153 1.29760 -3.06196 2.45894 0.53076 0.56706 -1.36112 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001807 0.000534 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.274568e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 693.4027853549 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) -0.0224214656 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.440828 0.000000 1.421558 2.305199 0.000000 1.412020 2.306949 2.321924 0.000000 1.445886 2.391133 2.369373 2.315517 0.000000 2.803177 3.117669 1.835030 3.114421 4.088017 0.000000 2.432144 2.887522 3.679948 2.824086 1.445804 5.234973 0.000000 2.954335 1.944243 4.163807 3.290640 3.303138 4.945866 2.842295 0.000000 3.003697 3.701715 3.151393 1.908395 4.099127 2.884995 4.714234 4.785722 0.000000 4.220160 3.323950 4.428398 4.172276 5.551979 3.544237 5.950314 3.917136 4.075661 0.000000 3.329693 3.515136 4.657855 3.507799 2.495925 6.107964 1.053282 2.836640 5.340131 6.346676 0.000000 3.721743 4.082363 5.056500 3.538433 2.979459 6.428856 1.647201 3.401393 5.215407 6.666274 0.970778 0.000000 3.468161 3.581613 2.739763 3.496624 4.847737 0.981578 5.864081 5.230347 2.823343 3.054525 6.654872 6.915533 0.000000 3.462472 3.785343 2.968612 3.078302 4.823913 1.594344 5.733690 5.270629 1.936544 3.276626 6.476407 6.593397 1.036293 0.000000 3.338869 3.113730 4.725502 3.509295 2.892202 5.971545 1.659442 1.955686 5.281390 5.668554 1.034805 1.627649 6.416818 6.281814 0.000000 3.437841 3.134971 3.016794 3.541172 4.864965 1.595735 5.721102 4.605136 3.156634 2.067118 6.414440 6.736051 1.036159 1.666116 6.026259 0.000000 3.765387 4.324866 3.656727 2.823247 4.958724 2.879273 5.646268 5.481158 0.972982 4.022247 6.279444 6.172059 2.536097 1.507017 6.164398 2.980457 0.000000 4.287865 5.053811 4.011700 3.360357 5.348691 3.292702 6.117289 6.292632 1.546115 4.944211 6.798888 6.633549 3.043000 2.063040 6.805999 3.700313 0.967005 0.000000 3.657611 2.853003 4.967382 3.825774 3.741278 5.839570 2.900075 0.972385 5.358552 4.696170 2.534496 3.016308 6.115062 6.066865 1.508640 5.507904 6.105080 6.896507 0.000000 4.345764 3.390920 5.577109 4.699346 4.333701 6.459599 3.488684 1.546520 6.250160 5.147016 3.057222 3.658838 6.751950 6.809791 2.076046 6.077301 6.968388 7.777348 0.966772 0.000000 3.717572 2.822104 3.734217 3.948301 5.054069 2.867411 5.629984 3.812737 4.028199 0.966988 6.147850 6.563013 2.538981 3.015857 5.547895 1.510292 4.030046 4.892487 4.702621 5.120641 0.000000 2.952088 1.890721 3.223875 3.322630 4.206151 2.867375 4.705424 2.897967 3.838782 1.545325 5.209405 5.672461 2.832086 3.217000 4.611105 1.943958 4.075051 4.943618 3.821710 4.256462 0.973663 0.000000 2.026262 2.695245 2.559429 3.174381 0.966058 4.347878 1.995537 3.678899 4.879226 5.955458 2.969876 3.621354 5.193663 5.338973 3.357194 5.200641 5.675420 6.049642 4.151066 4.566259 5.344005 4.497179 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:-.3007,-.6478,-.5524;-.4483,.7808,-.6679;.7849,-1.029,-1.3873;-.0032,-.9464,.7952;-1.5149,-1.3452,-.9129;2.4428,-.328,-1.0307;-2.6722,-.9798,-.1272;-1.8669,1.7158,.2775;1.7,-1.1766,1.6247;1.8924,2.7657,.6087;-3.4775,-.6133,.4443;-3.504,-1.0883,1.2904;3.0717,.1555,-.4526;2.9921,-.3176,.466;-3.2488,.3783,.6323;2.6539,1.0977,-.3456;2.6499,-1.0137,1.7581;3.0613,-1.8877,1.8025;-2.6943,1.773,.7851;-3.2363,2.4323,.3311;1.8481,2.373,-.2738;.9438,2.0221,-.3584;-1.7191,-1.2785,-1.8547; 1.1738301 0.5487512 0.4843703 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.83D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018732754911 -784.018732755 1 7.814120877231e+02 -3.231287652586e+03 9.724657672434e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.87D+01 1.00D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.66D+00 1.56D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.88D-02 1.57D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.62D-05 6.52D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.02D-07 2.56D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.19D-10 8.78D-07. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 9.48D-14 2.79D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 9.71D-17 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.058 -0.977 81.115 -1.451 -0.218 76.107 75.144 -1.159 76.452 -1.251 -0.214 73.808 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3160.800S Wed Jun 28 15:08:31 2023 -24.65883 -24.65853 -24.65618 -19.19707 -19.19595 -19.15366 -19.15303 -19.15262 -19.14009 -6.87086 -1.21217 -1.16974 -1.16784 -1.09999 -1.09851 -1.04175 -1.04051 -1.03689 -1.02589 -0.59850 -0.59491 -0.58562 -0.58416 -0.58151 -0.56153 -0.55661 -0.55357 -0.53827 -0.51539 -0.50927 -0.45868 -0.44986 -0.43734 -0.43251 -0.42800 -0.41721 -0.41619 -0.41055 -0.40066 -0.39959 -0.38495 -0.37742 -0.35254 -0.35168 -0.34902 -0.34171 -0.01091 0.01248 0.02056 0.02581 0.06242 0.07139 0.07823 0.09379 0.10644 0.11747 0.12201 0.13472 0.13855 0.13995 0.14109 0.15392 0.16164 0.16675 0.17053 0.17343 0.17565 0.18352 0.19091 0.19370 0.19870 0.20772 0.21269 0.21856 0.22768 0.23302 0.24380 0.24750 0.26039 0.26424 0.26980 0.27726 0.28081 0.28190 0.28651 0.29323 0.30794 0.31237 0.33188 0.33589 0.34611 0.34864 0.36117 0.37253 0.39021 0.41540 0.43034 0.45956 0.46340 0.47687 0.47975 0.48745 0.49154 0.49734 0.50556 0.50941 0.52231 0.53205 0.53765 0.54974 0.56580 0.56829 0.60371 0.61465 0.61918 0.63455 0.64398 0.66164 0.68814 0.75963 0.88716 0.92466 0.92733 0.93673 0.94397 0.95265 0.96224 0.97117 0.99428 1.00154 1.00759 1.01196 1.03134 1.04786 1.05128 1.06938 1.07593 1.10226 1.10380 1.16974 1.17546 1.19192 1.20873 1.21541 1.25011 1.25647 1.28342 1.29206 1.31166 1.33237 1.34639 1.35323 1.36771 1.37084 1.37436 1.40411 1.40998 1.42019 1.42986 1.43440 1.44632 1.45511 1.46833 1.48945 1.50702 1.54367 1.56740 1.57910 1.58698 1.59890 1.61898 1.62865 1.65136 1.65821 1.71091 1.72147 1.72479 1.74306 1.79459 1.80725 1.82410 1.85698 1.93113 1.94220 1.98422 1.99457 1.99937 2.00521 2.01370 2.04564 2.13155 2.13969 2.16938 2.19512 2.20069 2.21383 2.26209 2.29522 2.33605 2.34389 2.36812 2.41360 2.44433 2.56930 2.59047 2.60125 2.62807 2.66833 2.67578 2.68253 2.71352 2.73638 2.76855 2.78549 2.80697 2.87809 3.10363 3.11081 3.11656 3.12535 3.13283 3.13829 3.16009 3.19307 3.21279 3.25631 3.26237 3.27934 3.28085 3.29585 3.31108 3.32037 3.45262 3.47443 3.50790 3.64470 3.67762 3.68758 3.76881 3.78284 3.80227 3.80744 3.81629 3.82707 3.83568 3.83876 3.84547 3.85430 3.86162 3.88351 3.89063 3.90508 3.91062 3.93908 3.95504 4.08101 4.20579 4.22249 4.35943 4.63849 4.66187 4.94786 4.95101 4.95843 5.01691 5.10333 5.15846 5.25423 5.33241 5.34647 5.38290 5.52166 5.59527 5.59744 5.60997 5.63440 5.65601 5.71568 5.76454 6.30025 6.30795 6.38406 6.42137 6.48837 6.53368 6.59681 6.61374 6.64137 14.53246 49.83251 49.84330 49.87242 49.88146 49.89943 49.94418 66.81794 66.83495 66.84217 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 1.061212 -0.515604 -0.449878 -0.468607 -0.763491 0.368569 0.545559 0.345947 0.351713 0.332839 -0.566386 0.364120 -0.555313 0.505372 0.514606 0.508995 -0.651400 0.341548 -0.651259 0.345630 -0.642263 0.345429 0.332661 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 1.061212 -0.515604 -0.449878 -0.468607 -0.430830 0.857899 0.827622 0.041861 0.040318 0.036005 1.00000 -1.47747808e+00 3.76001061e-01 8.66944346e-01 7.90583043e+01 -9.77200188e-01 8.11149941e+01 -1.45144962e+00 -2.18055006e-01 7.61071115e+01 -0.0010 -0.0007 0.0011 4.1099 13.1407 20.7136 27.7565 38.0972 50.8095 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 -784.0187328 1.368E-9 1.968E-5 0.1726455 0.1909265 -783.8278063 -783.8268621 -783.892932 7.3878936,1.2220809,-8.6099745,-12.7414415,-1.6875826,-3.8522612 C01 [X(B1F3H13O6)] 1.609806 -0.2287878 0.6573367 2.4085145 -0.0631783 -0.115658 -0.103194 2.2860857 -0.0463148 -0.1461952 0.0250404 2.3174829 -0.7923372 -0.0138198 0.1252692 -0.0133034 -0.9010577 0.387034 0.1316315 0.378334 -1.1675827 -1.3613294 0.1438497 -0.1895969 0.1194165 -0.6065279 -0.0060859 -0.2010174 -0.0129571 -0.7805286 -0.6704594 -0.0469132 -0.0121329 -0.0093363 -1.2435017 -0.2780765 -0.0043601 -0.3094369 -0.7113188 -1.5954337 0.2499348 0.0786315 0.2345093 -0.7911673 -0.0535341 0.1007102 -0.0735172 -1.1877469 0.6359529 -0.0844551 -0.102021 -0.1079692 0.4356557 0.1096222 -0.1842406 0.1260087 0.6050571 1.5391412 -0.1272018 0.6051454 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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:.1551,-.1391,-.9126;-.0069,-1.1038,.1453;-1.0879,-.0495,-1.5965;.4738,1.1035,-.3224;1.2281,-.5012,-1.8115;-2.5629,.4944,-.65;2.519,-.6464,-1.1769;1.4833,-1.5743,1.302;-.692,2.5339,.1644;-1.9564,-.3656,2.7343;3.4075,-.7946,-.6309;3.8499,.0613,-.5128;-2.9847,.8864,.1449;-2.466,1.7697,.3019;3.1029,-1.1368,.297;-2.7301,.244,.917;-1.5236,2.9331,.4738;-1.7242,3.6398,-.1549;2.4203,-1.5987,1.5606;2.6137,-2.5243,1.7617;-2.1981,-.7778,1.8937;-1.3555,-1.0154,1.4676;1.0269,-1.2865,-2.3371; 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:.1551,-.1391,-.9126;-.0069,-1.1038,.1453;-1.0879,-.0495,-1.5965;.4738,1.1035,-.3224;1.2281,-.5012,-1.8115;-2.5629,.4944,-.65;2.519,-.6464,-1.1769;1.4833,-1.5743,1.302;-.692,2.5339,.1643;-1.9564,-.3656,2.7343;3.4075,-.7946,-.6309;3.8499,.0613,-.5128;-2.9847,.8864,.1449;-2.466,1.7697,.3019;3.1029,-1.1368,.297;-2.7301,.244,.917;-1.5236,2.9331,.4738;-1.7242,3.6398,-.1549;2.4203,-1.5987,1.5606;2.6137,-2.5243,1.7617;-2.1981,-.7778,1.8937;-1.3555,-1.0154,1.4676;1.0269,-1.2865,-2.3371; 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/ CONF34 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 46 693.4027853549 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) -0.0224214656 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.440828 0.000000 1.421558 2.305199 0.000000 1.412020 2.306949 2.321924 0.000000 1.445886 2.391133 2.369373 2.315517 0.000000 2.803177 3.117669 1.835030 3.114421 4.088017 0.000000 2.432144 2.887522 3.679948 2.824086 1.445804 5.234973 0.000000 2.954335 1.944243 4.163807 3.290640 3.303138 4.945866 2.842295 0.000000 3.003697 3.701715 3.151393 1.908395 4.099127 2.884995 4.714234 4.785722 0.000000 4.220160 3.323950 4.428398 4.172276 5.551979 3.544237 5.950314 3.917136 4.075661 0.000000 3.329693 3.515136 4.657855 3.507799 2.495925 6.107964 1.053282 2.836640 5.340131 6.346676 0.000000 3.721743 4.082363 5.056500 3.538433 2.979459 6.428856 1.647201 3.401393 5.215407 6.666274 0.970778 0.000000 3.468161 3.581613 2.739763 3.496624 4.847737 0.981578 5.864081 5.230347 2.823343 3.054525 6.654872 6.915533 0.000000 3.462472 3.785343 2.968612 3.078302 4.823913 1.594344 5.733690 5.270629 1.936544 3.276626 6.476407 6.593397 1.036293 0.000000 3.338869 3.113730 4.725502 3.509295 2.892202 5.971545 1.659442 1.955686 5.281390 5.668554 1.034805 1.627649 6.416818 6.281814 0.000000 3.437841 3.134971 3.016794 3.541172 4.864965 1.595735 5.721102 4.605136 3.156634 2.067118 6.414440 6.736051 1.036159 1.666116 6.026259 0.000000 3.765387 4.324866 3.656727 2.823247 4.958724 2.879273 5.646268 5.481158 0.972982 4.022247 6.279444 6.172059 2.536097 1.507017 6.164398 2.980457 0.000000 4.287865 5.053811 4.011700 3.360357 5.348691 3.292702 6.117289 6.292632 1.546115 4.944211 6.798888 6.633549 3.043000 2.063040 6.805999 3.700313 0.967005 0.000000 3.657611 2.853003 4.967382 3.825774 3.741278 5.839570 2.900075 0.972385 5.358552 4.696170 2.534496 3.016308 6.115062 6.066865 1.508640 5.507904 6.105080 6.896507 0.000000 4.345764 3.390920 5.577109 4.699346 4.333701 6.459599 3.488684 1.546520 6.250160 5.147016 3.057222 3.658838 6.751950 6.809791 2.076046 6.077301 6.968388 7.777348 0.966772 0.000000 3.717572 2.822104 3.734217 3.948301 5.054069 2.867411 5.629984 3.812737 4.028199 0.966988 6.147850 6.563013 2.538981 3.015857 5.547895 1.510292 4.030046 4.892487 4.702621 5.120641 0.000000 2.952088 1.890721 3.223875 3.322630 4.206151 2.867375 4.705424 2.897967 3.838782 1.545325 5.209405 5.672461 2.832086 3.217000 4.611105 1.943958 4.075051 4.943618 3.821710 4.256462 0.973663 0.000000 2.026262 2.695245 2.559429 3.174381 0.966058 4.347878 1.995537 3.678899 4.879226 5.955458 2.969876 3.621354 5.193663 5.338973 3.357194 5.200641 5.675420 6.049642 4.151066 4.566259 5.344005 4.497179 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:-.3007,-.6478,-.5524;-.4483,.7808,-.6679;.7849,-1.029,-1.3873;-.0032,-.9464,.7952;-1.5149,-1.3452,-.9129;2.4428,-.328,-1.0307;-2.6722,-.9798,-.1272;-1.8669,1.7158,.2775;1.7,-1.1766,1.6247;1.8924,2.7657,.6087;-3.4775,-.6133,.4443;-3.504,-1.0883,1.2904;3.0717,.1555,-.4526;2.9921,-.3176,.466;-3.2488,.3783,.6323;2.6539,1.0977,-.3456;2.6499,-1.0137,1.7581;3.0613,-1.8877,1.8025;-2.6943,1.773,.7851;-3.2363,2.4323,.3311;1.8481,2.373,-.2738;.9438,2.0221,-.3584;-1.7191,-1.2785,-1.8547; 1.1738301 0.5487512 0.4843703 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.83D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018732754905 -784.018732755 1 7.814120875466e+02 -3.231287650264e+03 9.724657650979e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT55.200S Wed Jun 28 15:08:39 2023 -24.65883 -24.65853 -24.65618 -19.19707 -19.19595 -19.15366 -19.15303 -19.15262 -19.14009 -6.87086 -1.21217 -1.16974 -1.16784 -1.09999 -1.09851 -1.04175 -1.04051 -1.03689 -1.02589 -0.59850 -0.59491 -0.58562 -0.58416 -0.58151 -0.56153 -0.55661 -0.55357 -0.53827 -0.51539 -0.50927 -0.45868 -0.44986 -0.43734 -0.43251 -0.42800 -0.41721 -0.41619 -0.41055 -0.40066 -0.39959 -0.38495 -0.37742 -0.35254 -0.35168 -0.34902 -0.34171 -0.01091 0.01248 0.02056 0.02581 0.06242 0.07139 0.07823 0.09379 0.10644 0.11747 0.12201 0.13472 0.13855 0.13995 0.14109 0.15392 0.16164 0.16675 0.17053 0.17343 0.17565 0.18352 0.19091 0.19370 0.19870 0.20772 0.21269 0.21856 0.22768 0.23302 0.24380 0.24750 0.26039 0.26424 0.26980 0.27726 0.28081 0.28190 0.28651 0.29323 0.30794 0.31237 0.33188 0.33589 0.34611 0.34864 0.36117 0.37253 0.39021 0.41540 0.43034 0.45956 0.46340 0.47687 0.47975 0.48745 0.49154 0.49734 0.50556 0.50941 0.52231 0.53205 0.53765 0.54974 0.56580 0.56829 0.60371 0.61465 0.61918 0.63455 0.64398 0.66164 0.68814 0.75963 0.88716 0.92466 0.92733 0.93673 0.94397 0.95265 0.96224 0.97117 0.99428 1.00154 1.00759 1.01196 1.03134 1.04786 1.05128 1.06938 1.07593 1.10226 1.10380 1.16974 1.17546 1.19192 1.20873 1.21541 1.25011 1.25647 1.28342 1.29206 1.31166 1.33237 1.34639 1.35323 1.36771 1.37084 1.37436 1.40411 1.40998 1.42019 1.42986 1.43440 1.44632 1.45511 1.46833 1.48945 1.50702 1.54367 1.56740 1.57910 1.58698 1.59890 1.61898 1.62865 1.65136 1.65821 1.71091 1.72147 1.72479 1.74306 1.79459 1.80725 1.82410 1.85698 1.93113 1.94220 1.98422 1.99457 1.99937 2.00521 2.01370 2.04564 2.13155 2.13969 2.16938 2.19512 2.20069 2.21383 2.26209 2.29522 2.33605 2.34389 2.36812 2.41360 2.44433 2.56930 2.59047 2.60125 2.62807 2.66833 2.67578 2.68253 2.71352 2.73638 2.76855 2.78549 2.80697 2.87809 3.10363 3.11081 3.11656 3.12535 3.13283 3.13829 3.16009 3.19307 3.21279 3.25631 3.26237 3.27934 3.28085 3.29585 3.31108 3.32037 3.45262 3.47443 3.50790 3.64470 3.67762 3.68758 3.76881 3.78284 3.80227 3.80744 3.81629 3.82707 3.83568 3.83876 3.84547 3.85430 3.86162 3.88351 3.89063 3.90508 3.91062 3.93908 3.95504 4.08101 4.20579 4.22249 4.35943 4.63849 4.66187 4.94786 4.95101 4.95843 5.01691 5.10333 5.15846 5.25423 5.33241 5.34647 5.38290 5.52166 5.59527 5.59744 5.60997 5.63440 5.65601 5.71568 5.76454 6.30025 6.30795 6.38406 6.42137 6.48837 6.53368 6.59681 6.61374 6.64137 14.53246 49.83251 49.84330 49.87242 49.88146 49.89943 49.94418 66.81794 66.83495 66.84217 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 1.061212 -0.515603 -0.449878 -0.468607 -0.763491 0.368569 0.545559 0.345947 0.351713 0.332839 -0.566386 0.364120 -0.555313 0.505372 0.514606 0.508995 -0.651400 0.341548 -0.651259 0.345630 -0.642263 0.345429 0.332661 1.00000 -3.7554 0.9557 2.2036 4.4578 -18.1325 -43.9136 -55.9110 -7.1871 3.6331 -2.4471 21.1865 -4.5946 -16.5920 -7.1871 3.6331 -2.4471 -58.7562 18.6036 -10.4098 -4.4313 -12.7140 31.6307 -16.1213 -17.7012 25.6697 6.8039 -1377.1251 -547.6819 -353.4417 -128.1190 -29.7557 -91.8745 2.5876 -3.3019 -10.5192 -218.3311 -290.6541 -145.6215 -52.5909 65.8859 18.7328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF34 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0187328 RMSD=1.438e-09 Dipole=1.6098063,-0.2287876,0.6573371 Quadrupole=7.3878942,1.2220809,-8.6099751,-12.7414416,-1.6875827,-3.8522612 PG=C01 [X(B1F3H13O6)] 0 0.1551099533 -0.1390862288 -0.9125603828 0 -0.00693122 -1.1038135878 0.1452810242 0 -1.0878674499 -0.0494677567 -1.5965211216 0 0.4737654326 1.10349185 -0.3224255268 0 1.2280766139 -0.501235623 -1.811546545 0 -2.5628965228 0.4944213044 -0.6500488254 0 2.5190109637 -0.6464428609 -1.1769191259 0 1.4832863953 -1.5742712678 1.3020017829 0 -0.6919573593 2.5339151972 0.1643503947 0 -1.956410002 -0.3656198697 2.7343442515 0 3.4074615258 -0.7946397327 -0.6309370505 0 3.8498872391 0.0613438716 -0.5127820679 0 -2.9846817584 0.8864015105 0.1448998795 0 -2.4660187559 1.7697191687 0.3018762044 0 3.1029273391 -1.1368263995 0.2969580128 0 -2.7301345234 0.2440100937 0.9170168796 0 -1.5235828946 2.9330524786 0.4738364525 0 -1.7242152473 3.6397935679 -0.1549415605 0 2.4203388495 -1.598662725 1.5605934039 0 2.613694526 -2.5243033268 1.7617188841 0 -2.1980918268 -0.7778006066 1.8936520623 0 -1.3554545543 -1.0153942473 1.4675866211 0 1.0268608205 -1.2864515543 -2.3371100762 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:.1551,-.1391,-.9126;-.0069,-1.1038,.1453;-1.0879,-.0495,-1.5965;.4738,1.1035,-.3224;1.2281,-.5012,-1.8115;-2.5629,.4944,-.65;2.519,-.6464,-1.1769;1.4833,-1.5743,1.302;-.692,2.5339,.1643;-1.9564,-.3656,2.7343;3.4075,-.7946,-.6309;3.8499,.0613,-.5128;-2.9847,.8864,.1449;-2.466,1.7697,.3019;3.1029,-1.1368,.297;-2.7301,.244,.917;-1.5236,2.9331,.4738;-1.7242,3.6398,-.1549;2.4203,-1.5987,1.5606;2.6137,-2.5243,1.7617;-2.1981,-.7778,1.8937;-1.3555,-1.0154,1.4676;1.0269,-1.2865,-2.3371; 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/ CONF34 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 46 693.4027853549 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) -0.0224214656 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.440828 0.000000 1.421558 2.305199 0.000000 1.412020 2.306949 2.321924 0.000000 1.445886 2.391133 2.369373 2.315517 0.000000 2.803177 3.117669 1.835030 3.114421 4.088017 0.000000 2.432144 2.887522 3.679948 2.824086 1.445804 5.234973 0.000000 2.954335 1.944243 4.163807 3.290640 3.303138 4.945866 2.842295 0.000000 3.003697 3.701715 3.151393 1.908395 4.099127 2.884995 4.714234 4.785722 0.000000 4.220160 3.323950 4.428398 4.172276 5.551979 3.544237 5.950314 3.917136 4.075661 0.000000 3.329693 3.515136 4.657855 3.507799 2.495925 6.107964 1.053282 2.836640 5.340131 6.346676 0.000000 3.721743 4.082363 5.056500 3.538433 2.979459 6.428856 1.647201 3.401393 5.215407 6.666274 0.970778 0.000000 3.468161 3.581613 2.739763 3.496624 4.847737 0.981578 5.864081 5.230347 2.823343 3.054525 6.654872 6.915533 0.000000 3.462472 3.785343 2.968612 3.078302 4.823913 1.594344 5.733690 5.270629 1.936544 3.276626 6.476407 6.593397 1.036293 0.000000 3.338869 3.113730 4.725502 3.509295 2.892202 5.971545 1.659442 1.955686 5.281390 5.668554 1.034805 1.627649 6.416818 6.281814 0.000000 3.437841 3.134971 3.016794 3.541172 4.864965 1.595735 5.721102 4.605136 3.156634 2.067118 6.414440 6.736051 1.036159 1.666116 6.026259 0.000000 3.765387 4.324866 3.656727 2.823247 4.958724 2.879273 5.646268 5.481158 0.972982 4.022247 6.279444 6.172059 2.536097 1.507017 6.164398 2.980457 0.000000 4.287865 5.053811 4.011700 3.360357 5.348691 3.292702 6.117289 6.292632 1.546115 4.944211 6.798888 6.633549 3.043000 2.063040 6.805999 3.700313 0.967005 0.000000 3.657611 2.853003 4.967382 3.825774 3.741278 5.839570 2.900075 0.972385 5.358552 4.696170 2.534496 3.016308 6.115062 6.066865 1.508640 5.507904 6.105080 6.896507 0.000000 4.345764 3.390920 5.577109 4.699346 4.333701 6.459599 3.488684 1.546520 6.250160 5.147016 3.057222 3.658838 6.751950 6.809791 2.076046 6.077301 6.968388 7.777348 0.966772 0.000000 3.717572 2.822104 3.734217 3.948301 5.054069 2.867411 5.629984 3.812737 4.028199 0.966988 6.147850 6.563013 2.538981 3.015857 5.547895 1.510292 4.030046 4.892487 4.702621 5.120641 0.000000 2.952088 1.890721 3.223875 3.322630 4.206151 2.867375 4.705424 2.897967 3.838782 1.545325 5.209405 5.672461 2.832086 3.217000 4.611105 1.943958 4.075051 4.943618 3.821710 4.256462 0.973663 0.000000 2.026262 2.695245 2.559429 3.174381 0.966058 4.347878 1.995537 3.678899 4.879226 5.955458 2.969876 3.621354 5.193663 5.338973 3.357194 5.200641 5.675420 6.049642 4.151066 4.566259 5.344005 4.497179 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:-.3007,-.6478,-.5524;-.4483,.7808,-.6679;.7849,-1.029,-1.3873;-.0032,-.9464,.7952;-1.5149,-1.3452,-.9129;2.4428,-.328,-1.0307;-2.6722,-.9798,-.1272;-1.8669,1.7158,.2775;1.7,-1.1766,1.6247;1.8924,2.7657,.6087;-3.4775,-.6133,.4443;-3.504,-1.0883,1.2904;3.0717,.1555,-.4526;2.9921,-.3176,.466;-3.2488,.3783,.6323;2.6539,1.0977,-.3456;2.6499,-1.0137,1.7581;3.0613,-1.8877,1.8025;-2.6943,1.773,.7851;-3.2363,2.4323,.3311;1.8481,2.373,-.2738;.9438,2.0221,-.3584;-1.7191,-1.2785,-1.8547; 1.1738301 0.5487512 0.4843703 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.83D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 308 308 308 308 308 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.018732754904 -784.018732755 1 7.814120875466e+02 -3.231287650264e+03 9.724657650979e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1017.600S Wed Jun 28 15:11:04 2023 -24.65883 -24.65853 -24.65618 -19.19707 -19.19595 -19.15366 -19.15303 -19.15262 -19.14009 -6.87086 -1.21217 -1.16974 -1.16784 -1.09999 -1.09851 -1.04175 -1.04051 -1.03689 -1.02589 -0.59850 -0.59491 -0.58562 -0.58416 -0.58151 -0.56153 -0.55661 -0.55357 -0.53827 -0.51539 -0.50927 -0.45868 -0.44986 -0.43734 -0.43251 -0.42800 -0.41721 -0.41619 -0.41055 -0.40066 -0.39959 -0.38495 -0.37742 -0.35254 -0.35168 -0.34902 -0.34171 -0.01091 0.01248 0.02056 0.02581 0.06242 0.07139 0.07823 0.09379 0.10644 0.11747 0.12201 0.13472 0.13855 0.13995 0.14109 0.15392 0.16164 0.16675 0.17053 0.17343 0.17565 0.18352 0.19091 0.19370 0.19870 0.20772 0.21269 0.21856 0.22768 0.23302 0.24380 0.24750 0.26039 0.26424 0.26980 0.27726 0.28081 0.28190 0.28651 0.29323 0.30794 0.31237 0.33188 0.33589 0.34611 0.34864 0.36117 0.37253 0.39021 0.41540 0.43034 0.45956 0.46340 0.47687 0.47975 0.48745 0.49154 0.49734 0.50556 0.50941 0.52231 0.53205 0.53765 0.54974 0.56580 0.56829 0.60371 0.61465 0.61918 0.63455 0.64398 0.66164 0.68814 0.75963 0.88716 0.92466 0.92733 0.93673 0.94397 0.95265 0.96224 0.97117 0.99428 1.00154 1.00759 1.01196 1.03134 1.04786 1.05128 1.06938 1.07593 1.10226 1.10380 1.16974 1.17546 1.19192 1.20873 1.21541 1.25011 1.25647 1.28342 1.29206 1.31166 1.33237 1.34639 1.35323 1.36771 1.37084 1.37436 1.40411 1.40998 1.42019 1.42986 1.43440 1.44632 1.45511 1.46833 1.48945 1.50702 1.54367 1.56740 1.57910 1.58698 1.59890 1.61898 1.62865 1.65136 1.65821 1.71091 1.72147 1.72479 1.74306 1.79459 1.80725 1.82410 1.85698 1.93113 1.94220 1.98422 1.99457 1.99937 2.00521 2.01370 2.04564 2.13155 2.13969 2.16938 2.19512 2.20069 2.21383 2.26209 2.29522 2.33605 2.34389 2.36812 2.41360 2.44433 2.56930 2.59047 2.60125 2.62807 2.66833 2.67578 2.68253 2.71352 2.73638 2.76855 2.78549 2.80697 2.87809 3.10363 3.11081 3.11656 3.12535 3.13283 3.13829 3.16009 3.19307 3.21279 3.25631 3.26237 3.27934 3.28085 3.29585 3.31108 3.32037 3.45262 3.47443 3.50790 3.64470 3.67762 3.68758 3.76881 3.78284 3.80227 3.80744 3.81629 3.82707 3.83568 3.83876 3.84547 3.85430 3.86162 3.88351 3.89063 3.90508 3.91062 3.93908 3.95504 4.08101 4.20579 4.22249 4.35943 4.63849 4.66187 4.94786 4.95101 4.95843 5.01691 5.10333 5.15846 5.25423 5.33241 5.34647 5.38290 5.52166 5.59527 5.59744 5.60997 5.63440 5.65601 5.71568 5.76454 6.30025 6.30795 6.38406 6.42137 6.48837 6.53368 6.59681 6.61374 6.64137 14.53246 49.83251 49.84330 49.87242 49.88146 49.89943 49.94418 66.81794 66.83495 66.84217 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 1.061212 -0.515603 -0.449878 -0.468607 -0.763491 0.368569 0.545559 0.345947 0.351713 0.332839 -0.566386 0.364120 -0.555313 0.505372 0.514606 0.508995 -0.651400 0.341548 -0.651259 0.345630 -0.642263 0.345429 0.332661 1.00000 -3.7554 0.9557 2.2036 4.4578 -18.1325 -43.9136 -55.9110 -7.1871 3.6331 -2.4471 21.1865 -4.5946 -16.5920 -7.1871 3.6331 -2.4471 -58.7562 18.6036 -10.4098 -4.4313 -12.7140 31.6307 -16.1213 -17.7012 25.6697 6.8039 -1377.1251 -547.6819 -353.4417 -128.1190 -29.7557 -91.8745 2.5876 -3.3019 -10.5192 -218.3311 -290.6541 -145.6215 -52.5909 65.8859 18.7328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF34 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0187328 RMSD=1.438e-09 Dipole=1.6098063,-0.2287876,0.6573371 Quadrupole=7.3878942,1.2220809,-8.6099751,-12.7414416,-1.6875827,-3.8522612 PG=C01 [X(B1F3H13O6)] 0 0.1551099533 -0.1390862288 -0.9125603828 0 -0.00693122 -1.1038135878 0.1452810242 0 -1.0878674499 -0.0494677567 -1.5965211216 0 0.4737654326 1.10349185 -0.3224255268 0 1.2280766139 -0.501235623 -1.811546545 0 -2.5628965228 0.4944213044 -0.6500488254 0 2.5190109637 -0.6464428609 -1.1769191259 0 1.4832863953 -1.5742712678 1.3020017829 0 -0.6919573593 2.5339151972 0.1643503947 0 -1.956410002 -0.3656198697 2.7343442515 0 3.4074615258 -0.7946397327 -0.6309370505 0 3.8498872391 0.0613438716 -0.5127820679 0 -2.9846817584 0.8864015105 0.1448998795 0 -2.4660187559 1.7697191687 0.3018762044 0 3.1029273391 -1.1368263995 0.2969580128 0 -2.7301345234 0.2440100937 0.9170168796 0 -1.5235828946 2.9330524786 0.4738364525 0 -1.7242152473 3.6397935679 -0.1549415605 0 2.4203388495 -1.598662725 1.5605934039 0 2.613694526 -2.5243033268 1.7617188841 0 -2.1980918268 -0.7778006066 1.8936520623 0 -1.3554545543 -1.0153942473 1.4675866211 0 1.0268608205 -1.2864515543 -2.3371100762 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:.1551,-.1391,-.9126;-.0069,-1.1038,.1453;-1.0879,-.0495,-1.5965;.4738,1.1035,-.3224;1.2281,-.5012,-1.8115;-2.5629,.4944,-.65;2.519,-.6464,-1.1769;1.4833,-1.5743,1.302;-.692,2.5339,.1643;-1.9564,-.3656,2.7343;3.4075,-.7946,-.6309;3.8499,.0613,-.5128;-2.9847,.8864,.1449;-2.466,1.7697,.3019;3.1029,-1.1368,.297;-2.7301,.244,.917;-1.5236,2.9331,.4738;-1.7242,3.6398,-.1549;2.4203,-1.5987,1.5606;2.6137,-2.5243,1.7617;-2.1981,-.7778,1.8937;-1.3555,-1.0154,1.4676;1.0269,-1.2865,-2.3371; 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/ CONF34 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 46 693.4027853549 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) -0.0224214656 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.440828 0.000000 1.421558 2.305199 0.000000 1.412020 2.306949 2.321924 0.000000 1.445886 2.391133 2.369373 2.315517 0.000000 2.803177 3.117669 1.835030 3.114421 4.088017 0.000000 2.432144 2.887522 3.679948 2.824086 1.445804 5.234973 0.000000 2.954335 1.944243 4.163807 3.290640 3.303138 4.945866 2.842295 0.000000 3.003697 3.701715 3.151393 1.908395 4.099127 2.884995 4.714234 4.785722 0.000000 4.220160 3.323950 4.428398 4.172276 5.551979 3.544237 5.950314 3.917136 4.075661 0.000000 3.329693 3.515136 4.657855 3.507799 2.495925 6.107964 1.053282 2.836640 5.340131 6.346676 0.000000 3.721743 4.082363 5.056500 3.538433 2.979459 6.428856 1.647201 3.401393 5.215407 6.666274 0.970778 0.000000 3.468161 3.581613 2.739763 3.496624 4.847737 0.981578 5.864081 5.230347 2.823343 3.054525 6.654872 6.915533 0.000000 3.462472 3.785343 2.968612 3.078302 4.823913 1.594344 5.733690 5.270629 1.936544 3.276626 6.476407 6.593397 1.036293 0.000000 3.338869 3.113730 4.725502 3.509295 2.892202 5.971545 1.659442 1.955686 5.281390 5.668554 1.034805 1.627649 6.416818 6.281814 0.000000 3.437841 3.134971 3.016794 3.541172 4.864965 1.595735 5.721102 4.605136 3.156634 2.067118 6.414440 6.736051 1.036159 1.666116 6.026259 0.000000 3.765387 4.324866 3.656727 2.823247 4.958724 2.879273 5.646268 5.481158 0.972982 4.022247 6.279444 6.172059 2.536097 1.507017 6.164398 2.980457 0.000000 4.287865 5.053811 4.011700 3.360357 5.348691 3.292702 6.117289 6.292632 1.546115 4.944211 6.798888 6.633549 3.043000 2.063040 6.805999 3.700313 0.967005 0.000000 3.657611 2.853003 4.967382 3.825774 3.741278 5.839570 2.900075 0.972385 5.358552 4.696170 2.534496 3.016308 6.115062 6.066865 1.508640 5.507904 6.105080 6.896507 0.000000 4.345764 3.390920 5.577109 4.699346 4.333701 6.459599 3.488684 1.546520 6.250160 5.147016 3.057222 3.658838 6.751950 6.809791 2.076046 6.077301 6.968388 7.777348 0.966772 0.000000 3.717572 2.822104 3.734217 3.948301 5.054069 2.867411 5.629984 3.812737 4.028199 0.966988 6.147850 6.563013 2.538981 3.015857 5.547895 1.510292 4.030046 4.892487 4.702621 5.120641 0.000000 2.952088 1.890721 3.223875 3.322630 4.206151 2.867375 4.705424 2.897967 3.838782 1.545325 5.209405 5.672461 2.832086 3.217000 4.611105 1.943958 4.075051 4.943618 3.821710 4.256462 0.973663 0.000000 2.026262 2.695245 2.559429 3.174381 0.966058 4.347878 1.995537 3.678899 4.879226 5.955458 2.969876 3.621354 5.193663 5.338973 3.357194 5.200641 5.675420 6.049642 4.151066 4.566259 5.344005 4.497179 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:-.3007,-.6478,-.5524;-.4483,.7808,-.6679;.7849,-1.029,-1.3873;-.0032,-.9464,.7952;-1.5149,-1.3452,-.9129;2.4428,-.328,-1.0307;-2.6722,-.9798,-.1272;-1.8669,1.7158,.2775;1.7,-1.1766,1.6247;1.8924,2.7657,.6087;-3.4775,-.6133,.4443;-3.504,-1.0883,1.2904;3.0717,.1555,-.4526;2.9921,-.3176,.466;-3.2488,.3783,.6323;2.6539,1.0977,-.3456;2.6499,-1.0137,1.7581;3.0613,-1.8877,1.8025;-2.6943,1.773,.7851;-3.2363,2.4323,.3311;1.8481,2.373,-.2738;.9438,2.0221,-.3584;-1.7191,-1.2785,-1.8547; 1.1738301 0.5487512 0.4843703 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= 5.21D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 567 567 567 567 567 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.023647618569 -784.057014739820 -0.033367121251 -784.057160823317 -0.000146083496 -784.057307244451 -0.000146421134 -784.057314580377 -0.000007335926 -784.057315359242 -0.000000778864 -784.057315378381 -0.000000019139 -784.057315385913 -0.000000007533 -784.057315385954 -0.000000000040 -784.057315386 9 7.812993837405e+02 -3.231532069002e+03 9.727843050112e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1032.800S Wed Jun 28 15:13:13 2023 -24.65703 -24.65657 -24.65424 -19.19647 -19.19532 -19.15343 -19.15273 -19.15235 -19.13829 -6.86075 -1.20847 -1.16671 -1.16506 -1.09877 -1.09735 -1.04057 -1.03933 -1.03566 -1.02330 -0.59628 -0.59282 -0.58448 -0.58247 -0.58022 -0.55989 -0.55530 -0.55209 -0.53547 -0.51253 -0.50632 -0.45767 -0.44954 -0.43644 -0.43200 -0.42687 -0.41700 -0.41587 -0.41037 -0.40008 -0.39877 -0.38419 -0.37635 -0.35274 -0.35187 -0.34915 -0.34114 -0.01167 0.01215 0.01966 0.02508 0.06077 0.06878 0.07676 0.09120 0.10418 0.11579 0.11887 0.13213 0.13404 0.13726 0.13908 0.15070 0.15789 0.16105 0.16905 0.17003 0.17153 0.17801 0.18731 0.18930 0.19450 0.20119 0.20675 0.21317 0.22439 0.22971 0.23579 0.23972 0.25173 0.25647 0.26139 0.26868 0.27165 0.27333 0.28089 0.28497 0.29612 0.30172 0.32068 0.32125 0.33254 0.33894 0.34784 0.36402 0.36957 0.39118 0.39787 0.40617 0.42960 0.44004 0.45546 0.46068 0.46698 0.47313 0.48233 0.49037 0.49192 0.49589 0.50410 0.51626 0.52291 0.53029 0.53297 0.54267 0.55037 0.55740 0.57616 0.59818 0.60399 0.61637 0.62403 0.63777 0.64681 0.65934 0.66979 0.68001 0.69144 0.70387 0.71170 0.71427 0.73015 0.73822 0.77167 0.78423 0.79173 0.79483 0.80980 0.81686 0.82746 0.84091 0.84875 0.85493 0.86390 0.88845 0.89735 0.90565 0.91794 0.91988 0.93747 0.94491 0.95260 0.95647 0.97314 0.99734 0.99948 1.00863 1.01628 1.03172 1.03636 1.04913 1.05215 1.05821 1.07205 1.07381 1.09040 1.09782 1.11316 1.12193 1.12848 1.13604 1.14916 1.15859 1.17069 1.18200 1.19935 1.20236 1.21325 1.21804 1.22254 1.23715 1.24657 1.25454 1.26908 1.28576 1.28781 1.30034 1.30615 1.31824 1.32626 1.34145 1.34849 1.36066 1.36800 1.39070 1.39471 1.40761 1.41831 1.42508 1.44261 1.45411 1.46554 1.47608 1.48016 1.49592 1.51285 1.52515 1.53368 1.54651 1.55671 1.55915 1.56953 1.58355 1.60642 1.60950 1.62149 1.63789 1.64317 1.66224 1.67084 1.68210 1.69873 1.72054 1.73017 1.74511 1.76188 1.77091 1.78508 1.81329 1.82001 1.83429 1.85435 1.89895 1.91965 1.93735 1.97094 1.97737 2.02054 2.02716 2.06816 2.14250 2.15463 2.20605 2.22513 2.24512 2.26531 2.26629 2.28572 2.31551 2.31947 2.35630 2.48463 2.53925 2.59542 2.66604 2.70535 2.72324 2.73132 2.73952 2.74608 2.75423 2.76520 2.78285 2.79874 2.82560 2.84101 2.89872 2.92505 2.93350 2.99855 3.01962 3.04581 3.11041 3.12500 3.14428 3.15015 3.16528 3.19609 3.20366 3.27293 3.28475 3.29473 3.31637 3.34118 3.34862 3.36163 3.37016 3.37766 3.39548 3.41414 3.41986 3.42692 3.44233 3.45724 3.46738 3.48028 3.49255 3.52300 3.52693 3.54771 3.55549 3.62240 3.70333 3.71515 3.72356 3.75168 3.77466 3.84196 3.86385 3.90933 3.99643 4.00853 4.01857 4.03924 4.07842 4.09830 4.09904 4.13000 4.13647 4.14652 4.15267 4.18405 4.22105 4.25451 4.29121 4.30145 4.30871 4.31198 4.33245 4.36935 4.53417 4.57564 4.59719 4.59994 4.64086 4.65068 4.65325 4.66093 4.70822 4.72234 4.73583 4.76193 4.77364 4.77621 4.79751 4.81879 4.82733 4.85005 4.85265 4.88800 4.90205 4.92488 4.93325 4.96886 4.98508 4.99618 5.02270 5.03126 5.05379 5.06693 5.07091 5.08743 5.09574 5.10628 5.11360 5.13875 5.14904 5.16240 5.17880 5.19018 5.21303 5.21638 5.24329 5.26611 5.28215 5.28365 5.28416 5.29007 5.32336 5.36432 5.38037 5.39311 5.40067 5.41196 5.41740 5.43363 5.46227 5.46927 5.50182 5.51368 5.56549 5.57418 5.58766 5.59250 5.60203 5.62550 5.62861 5.64290 5.68984 5.72207 5.73557 5.73750 5.73953 5.78070 5.83696 5.85358 5.90599 5.93000 5.93946 6.14931 6.42776 6.43339 6.48368 6.52250 6.58933 6.60097 6.64145 6.64437 6.64982 6.66167 6.66885 6.69395 6.69816 6.70442 6.72132 6.75651 6.76880 6.79337 6.80537 6.85543 6.86121 6.92201 6.93939 6.97896 6.98584 6.99144 7.01292 7.02219 7.05537 7.06857 7.08601 7.11133 7.12598 7.15437 7.20830 7.31759 7.34970 7.37769 7.44660 7.46250 7.67273 8.04469 8.05929 14.35433 14.35974 14.37128 14.38480 14.38538 14.38766 14.39092 14.39741 14.39872 14.40287 14.42101 14.43181 14.44217 14.44850 14.45536 14.46829 14.47187 14.53423 14.65650 14.65987 14.66539 14.67372 14.81476 14.82437 14.90845 14.94232 14.96431 15.04637 15.04768 15.04836 16.01603 19.33863 19.34519 19.35286 19.37168 19.39549 19.40438 19.40849 19.42203 19.50512 19.52582 19.54247 19.58011 19.59151 19.61920 19.64653 49.95267 49.95772 50.00402 50.02601 50.04191 50.16291 66.98169 67.05465 67.06137 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 1.381695 -0.563676 -0.467063 -0.502533 -1.037924 0.363972 0.687476 0.413710 0.414348 0.298118 -0.662937 0.304056 -0.660023 0.622673 0.637445 0.623562 -0.733882 0.305993 -0.726622 0.307220 -0.724803 0.412638 0.306556 1.00000 -3.6469 1.0398 2.2167 4.3926 -16.7648 -43.6669 -55.2805 -6.7151 3.3582 -2.3822 21.8059 -5.0962 -16.7098 -6.7151 3.3582 -2.3822 -57.1927 18.9757 -9.7443 -4.0442 -11.7483 31.9873 -15.4530 -17.0126 24.9334 6.1022 -1347.4470 -546.3253 -350.6735 -123.5135 -30.5699 -87.9255 2.1035 -2.6864 -9.5525 -216.2495 -286.1829 -144.7083 -52.0116 62.9513 18.3239 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF34 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0573154 RMSD=7.172e-09 Dipole=1.5676119,-0.2262309,0.691349 Quadrupole=7.986597,0.8077727,-8.7943698,-12.7432702,-1.8484593,-3.655565 PG=C01 [X(B1F3H13O6)] 0 0.1551099533 -0.1390862288 -0.9125603828 0 -0.00693122 -1.1038135878 0.1452810242 0 -1.0878674499 -0.0494677567 -1.5965211216 0 0.4737654326 1.10349185 -0.3224255268 0 1.2280766139 -0.501235623 -1.811546545 0 -2.5628965228 0.4944213044 -0.6500488254 0 2.5190109637 -0.6464428609 -1.1769191259 0 1.4832863953 -1.5742712678 1.3020017829 0 -0.6919573593 2.5339151972 0.1643503947 0 -1.956410002 -0.3656198697 2.7343442515 0 3.4074615258 -0.7946397327 -0.6309370505 0 3.8498872391 0.0613438716 -0.5127820679 0 -2.9846817584 0.8864015105 0.1448998795 0 -2.4660187559 1.7697191687 0.3018762044 0 3.1029273391 -1.1368263995 0.2969580128 0 -2.7301345234 0.2440100937 0.9170168796 0 -1.5235828946 2.9330524786 0.4738364525 0 -1.7242152473 3.6397935679 -0.1549415605 0 2.4203388495 -1.598662725 1.5605934039 0 2.613694526 -2.5243033268 1.7617188841 0 -2.1980918268 -0.7778006066 1.8936520623 0 -1.3554545543 -1.0153942473 1.4675866211 0 1.0268608205 -1.2864515543 -2.3371100762