Gaussian 16 GINC-CIBELES2-300 LAMSABHI Optimization 6Agua-BF3 CONF47 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0796,.4934,-.0058;.0648,.8971,.8798;1.2286,1.4345,-1.0137;2.2559,.332,.7096;.7386,-.8116,-.6457;.6867,-1.6369,-.0215;-.0517,-.8386,-1.3328;-1.3791,3.1446,-.9221;-2.6955,1.4062,-1.2207;1.722,-.9391,2.9945;-1.1042,-.9722,-2.3046;-1.8531,-.3464,-2.0979;.6291,-2.8047,.8788;1.4266,-3.3228,.7205;-.7608,-.6947,-3.1614;.7539,-2.41,1.775;-3.0817,.6729,-1.7488;-3.6673,.2102,-1.1409;-1.9261,2.6689,-.289;-1.2905,2.1433,.2131;.9961,-1.5238,3.2377;.2322,-.9377,3.2736; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212320/Gau-6624.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212320/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF4 #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 6Agua-BF3 CONF47 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4061 1.387 1.3861 1.493 1.036 1.0476 1.4756 1.4388 0.9625 0.9827 1.7477 0.9632 0.9975 0.964 1.6341 0.9641 0.9872 1.7273 0.9625 0.9656 0.9635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 109.9056 108.7141 110.855 111.2822 107.8251 108.254 116.7135 118.4194 109.6886 110.546 108.2351 105.7218 107.0296 103.444 105.0277 106.5452 104.9709 107.0067 104.8675 103.7125 100.004 101.7326 103.7483 103.4405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 9 12 16 6 7 9 12 16 13 11 19 17 21 13 11 19 17 21 10 8 5 1 1 10 8 5 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.2798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 184.1845 177.0504 179.8848 172.5832 180.4379 179.4614 179.2625 180.4417 180.0276 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 20 -65.4353 69.0856 174.2194 -51.2597 53.7205 -171.7586 -34.0078 82.1756 104.4121 -139.4046 -105.0169 5.4439 116.6105 -132.9287 24.2427 -87.5687 -92.7621 155.4265 -44.9493 61.559 65.8284 172.3367 69.8624 -36.9671 -177.343 75.8274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 662.3856590046 22 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= 292 RedAO= T EigKep= 2.40D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 49 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00109 0.00181 0.00405 0.00600 0.00774 0.00920 0.01136 0.01726 0.01871 0.02078 0.02405 0.02492 0.02750 0.02976 0.03118 0.03554 0.04000 0.04301 0.04553 0.05067 0.05723 0.06655 0.07096 0.07297 0.07959 0.08600 0.09630 0.10500 0.11583 0.11837 0.12079 0.12260 0.12912 0.13114 0.13526 0.15597 0.16323 0.21594 0.23993 0.25396 0.29395 0.35009 0.37552 0.40516 0.41213 0.43303 0.47087 0.48037 0.51037 0.51350 0.54503 0.54697 0.54952 0.54970 0.55403 0.55687 0.60094 0.79459 2.38429 -2.01521574e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.67824 2.63120 2.66070 2.81892 1.93417 1.95524 2.91448 2.82123 1.82494 1.86077 3.34682 1.83473 1.87570 1.82567 3.21597 1.82560 1.86434 3.34452 1.82415 1.83682 1.82494 1.92323 1.89747 1.92433 1.94336 1.88861 1.88665 2.00973 2.02009 1.92767 1.93859 1.92227 1.84563 1.93225 1.78538 1.84656 1.87926 1.83964 1.93503 1.91098 1.82860 1.78210 1.69002 1.83413 1.94295 3.07548 3.18331 3.07457 3.13772 2.91200 3.12544 3.13055 3.11752 3.14353 3.16216 -0.99044 1.29431 -3.09495 -0.81019 1.08152 -2.91692 -0.61717 1.42863 1.72069 -2.51669 -2.42825 -0.47427 1.53175 -2.79746 0.29214 -1.71107 -1.79269 2.48728 0.02892 1.90149 2.01369 -2.39693 1.56590 -0.35374 -2.65887 1.70467 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00000 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 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00005 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00004 0.00004 -0.00005 0.00001 0.00000 0.00006 0.00003 0.00001 0.00002 -0.00000 -0.00003 -0.00008 0.00000 0.00007 0.00000 -0.00000 -0.00010 -0.00002 0.00004 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 -0.00002 0.00002 0.00015 0.00001 0.00014 0.00001 0.00014 -0.00004 -0.00005 0.00007 0.00006 -0.00004 -0.00001 -0.00017 -0.00013 -0.00030 -0.00029 -0.00030 -0.00029 -0.00003 -0.00005 0.00005 0.00003 0.00031 0.00031 0.00030 0.00030 0.00001 0.00000 -0.00005 0.00002 0.00000 0.00001 0.00006 -0.00003 -0.00000 -0.00002 0.00014 -0.00000 -0.00002 -0.00000 0.00010 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00016 -0.00010 0.00001 -0.00008 -0.00008 -0.00002 -0.00013 0.00000 0.00017 0.00010 -0.00002 0.00002 0.00007 0.00000 0.00008 0.00004 -0.00002 -0.00003 -0.00000 0.00009 0.00001 -0.00008 0.00006 0.00000 0.00002 -0.00008 -0.00019 -0.00005 -0.00017 -0.00006 -0.00018 0.00012 0.00015 0.00007 0.00009 0.00026 0.00017 0.00034 0.00025 -0.00002 -0.00004 0.00001 -0.00001 -0.00009 -0.00003 -0.00021 -0.00015 0.00015 0.00012 0.00027 0.00024 0.00001 0.00000 -0.00004 0.00000 -0.00000 0.00001 0.00004 -0.00006 -0.00000 -0.00001 0.00009 -0.00000 -0.00002 -0.00000 0.00005 0.00000 0.00000 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00003 -0.00003 0.00011 -0.00009 0.00001 -0.00002 -0.00005 -0.00001 -0.00011 -0.00000 0.00014 0.00002 -0.00001 0.00009 0.00007 0.00000 -0.00002 0.00003 0.00002 -0.00001 0.00001 0.00005 0.00003 -0.00007 0.00002 0.00002 0.00000 -0.00005 -0.00004 -0.00004 -0.00003 -0.00005 -0.00004 0.00008 0.00009 0.00014 0.00016 0.00021 0.00016 0.00016 0.00012 -0.00032 -0.00033 -0.00029 -0.00030 -0.00012 -0.00009 -0.00016 -0.00013 0.00046 0.00043 0.00057 0.00054 2.67825 2.63120 2.66066 2.81893 1.93417 1.95525 2.91452 2.82117 1.82494 1.86076 3.34691 1.83473 1.87568 1.82567 3.21602 1.82560 1.86434 3.34448 1.82415 1.83682 1.82493 1.92321 1.89747 1.92433 1.94337 1.88861 1.88665 2.00975 2.02012 1.92764 1.93870 1.92218 1.84564 1.93223 1.78533 1.84655 1.87915 1.83964 1.93518 1.91100 1.82858 1.78219 1.69009 1.83413 1.94294 3.07551 3.18333 3.07456 3.13774 2.91206 3.12548 3.13048 3.11754 3.14355 3.16216 -0.99049 1.29427 -3.09499 -0.81023 1.08147 -2.91696 -0.61709 1.42873 1.72083 -2.51654 -2.42804 -0.47410 1.53191 -2.79734 0.29182 -1.71140 -1.79298 2.48698 0.02880 1.90140 2.01353 -2.39706 1.56636 -0.35331 -2.65830 1.70521 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001003 0.000236 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.640980e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4173 1.3924 1.408 1.4917 1.0235 1.0347 1.5423 1.4929 0.9657 0.9847 1.7711 0.9709 0.9926 0.9661 1.7018 0.9661 0.9866 1.7698 0.9653 0.972 0.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 110.1927 108.7168 110.256 111.3461 108.2093 108.097 115.1492 115.7424 110.4475 111.0729 110.1381 105.7466 110.7095 102.2947 105.8003 107.6735 105.4039 110.8693 109.4912 104.7708 102.107 96.8312 105.0877 111.323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 11 13 5 5 17 11 6 7 9 12 16 6 7 9 12 13 11 19 17 21 13 11 19 17 10 8 5 1 1 10 8 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 176.2121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.3901 176.1598 179.7784 166.8454 179.0748 179.3676 178.621 180.1107 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 -56.7482 74.1586 -177.3275 -46.4207 61.9663 -167.1269 -35.3611 81.8547 98.5883 -144.1959 -139.1283 -27.1734 87.7627 -160.2824 16.7385 -98.0369 -102.7136 142.5109 1.6573 108.9473 115.376 -137.334 89.7196 -20.268 -152.342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0201444993 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:1.0797,.4935,-.0058;.0648,.8971,.8798;1.2286,1.4345,-1.0137;2.2559,.332,.7096;.7386,-.8116,-.6457;.6867,-1.6369,-.0215;-.0517,-.8386,-1.3328;-1.3791,3.1446,-.9221;-2.6955,1.4062,-1.2207;1.722,-.9391,2.9945;-1.1043,-.9723,-2.3046;-1.8531,-.3464,-2.0979;.6291,-2.8047,.8788;1.4266,-3.3228,.7205;-.7608,-.6947,-3.1614;.7539,-2.41,1.775;-3.0817,.6729,-1.7488;-3.6672,.2102,-1.1409;-1.9261,2.6689,-.289;-1.2905,2.1433,.2131;.9962,-1.5238,3.2377;.2322,-.9377,3.2736; 0.000000 1.406095 0.000000 1.386980 2.286658 0.000000 1.386099 2.269146 2.289228 0.000000 1.493004 2.387653 2.328207 2.333829 0.000000 2.166331 2.760443 3.272822 2.621722 1.036002 0.000000 2.194385 2.814600 2.628221 3.296448 1.047613 1.703557 0.000000 3.730120 3.222308 3.119790 4.877112 4.495871 5.285916 4.218545 0.000000 4.069517 3.505825 3.929653 5.421804 4.128248 4.705026 3.470034 2.200922 0.000000 3.386230 3.254186 4.684391 2.668660 3.772841 3.264231 4.677841 6.452406 6.540851 0.000000 3.493167 3.873190 3.591738 4.698575 2.484720 2.976830 1.438750 4.351436 3.060034 6.005766 0.000000 3.699105 3.753892 3.720687 5.022524 3.007029 3.525210 2.018044 3.714047 2.133267 6.250244 0.997545 0.000000 3.444271 3.744523 4.680941 3.537488 2.511576 1.475637 3.036483 6.532208 5.761242 3.025115 4.061504 4.589649 0.000000 3.900175 4.437012 5.067349 3.747693 2.940326 1.985023 3.545826 7.238575 6.566812 3.307625 4.591430 5.249625 0.964109 0.000000 3.841489 4.421225 3.619848 5.013870 2.931012 3.583568 1.966528 4.487415 3.453030 6.642265 0.963976 1.563801 4.765170 5.173080 0.000000 3.421541 3.494672 4.773034 3.302934 2.900744 1.956895 3.574460 6.532777 5.952768 2.141959 4.707697 5.104311 0.987199 1.548427 5.440996 0.000000 4.515235 4.106185 4.438348 5.886397 4.244461 4.745439 3.411513 3.113114 0.982746 6.940709 2.631659 1.634132 5.724300 6.510584 3.041797 6.052525 0.000000 4.888954 4.299260 5.048179 6.206655 4.549822 4.860178 3.769470 3.727446 1.543032 6.889626 3.053062 2.125304 5.623810 6.472580 3.653620 5.908851 0.962521 0.000000 3.721156 2.910147 3.464235 4.893531 4.397907 5.043538 4.111560 0.962459 1.747719 6.091566 4.242137 3.517037 6.152405 6.939683 4.574113 6.102191 2.729579 3.130895 0.000000 2.896087 1.958147 2.890203 4.012951 3.685928 4.272416 3.579905 1.516316 2.138488 5.129556 4.009952 3.443226 5.348827 6.125158 4.440949 5.229811 3.036380 3.349487 0.965558 0.000000 3.820474 3.505324 5.184567 3.379663 3.956476 3.275769 4.738879 6.688744 6.487667 0.963245 5.952493 6.162208 2.709220 3.123751 6.687492 1.727282 6.805822 6.627673 6.209247 5.274832 0.000000 3.677003 3.020651 5.000097 3.504497 3.953816 3.398936 4.616201 6.071657 5.853493 1.515722 5.736095 5.792310 3.062396 3.692346 6.515686 2.164628 6.228977 6.000919 5.509715 4.601873 0.963545 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4503,-.7865,-.7593;-.1558,-1.1333,.5711;.5259,-1.2905,-1.6059;-1.7026,-1.2853,-1.0822;-.48,.6967,-.9279;-1.2275,1.2077,-.4245;.4213,1.2252,-.8524;2.9378,-1.9759,.2506;3.1027,.0769,1.0271;-3.3741,-.8326,.9483;1.6087,2.0352,-.7886;2.257,1.6551,-.1326;-2.3057,1.9196,.2885;-2.9617,2.1722,-.3713;2.0489,1.9931,-1.6452;-2.7378,1.2086,.8199;3.3108,1.0344,.9511;3.0843,1.4069,1.8093;2.6653,-1.6136,1.0996;1.7057,-1.5421,1.0206;-3.3498,-.1756,1.6523;-2.6074,-.454,2.1998; 0.9857679 0.5380960 0.4813452 -24.64805 -24.64481 -24.64433 -19.15037 -19.14161 -19.13856 -19.13502 -19.13501 -19.12783 -6.86071 -1.20765 -1.16156 -1.16059 -1.05598 -1.03675 -1.03156 -1.02467 -1.01723 -1.00759 -0.59012 -0.57582 -0.54520 -0.54411 -0.54345 -0.54218 -0.53637 -0.53183 -0.50862 -0.49943 -0.44647 -0.43129 -0.42962 -0.42280 -0.41252 -0.40600 -0.40071 -0.39805 -0.38995 -0.38291 -0.37271 -0.35880 -0.34264 -0.33648 -0.33249 -0.33132 -0.32736 -0.00701 0.01293 0.02726 0.02975 0.06723 0.07151 0.08604 0.09819 0.10168 0.12349 0.12819 0.13512 0.13726 0.13979 0.15426 0.15848 0.15986 0.16973 0.17365 0.18021 0.18474 0.19286 0.20020 0.20356 0.20856 0.22174 0.22511 0.23908 0.24763 0.25238 0.25563 0.26484 0.26876 0.27248 0.28015 0.28175 0.28819 0.29443 0.30685 0.30781 0.32112 0.32606 0.33052 0.33969 0.35578 0.35634 0.37613 0.38673 0.39227 0.40163 0.41706 0.42732 0.45733 0.48507 0.49745 0.50447 0.51300 0.52157 0.52165 0.53671 0.54572 0.56090 0.57122 0.57798 0.59326 0.61278 0.62813 0.63788 0.66207 0.68660 0.70486 0.76445 0.91364 0.92193 0.94055 0.94547 0.96117 0.97457 0.97763 0.98144 0.99523 1.01230 1.01445 1.01865 1.03781 1.05433 1.07551 1.09332 1.10056 1.10876 1.13160 1.19529 1.20885 1.22177 1.24435 1.26715 1.27589 1.28053 1.30364 1.31028 1.31573 1.33182 1.35470 1.36402 1.36930 1.37529 1.38721 1.40066 1.40706 1.41397 1.42548 1.43700 1.45558 1.46390 1.47843 1.50496 1.51538 1.53201 1.53430 1.56190 1.59848 1.61250 1.63432 1.63893 1.65355 1.67106 1.68864 1.70537 1.75093 1.77168 1.80318 1.82858 1.89887 1.95435 1.96824 1.99163 2.00873 2.01647 2.02394 2.04675 2.05685 2.08131 2.12622 2.20372 2.28334 2.30287 2.32433 2.34761 2.35211 2.39897 2.41696 2.42550 2.59221 2.60629 2.62665 2.64787 2.65341 2.67926 2.71110 2.74565 2.77987 2.80593 2.83220 2.90257 3.06907 3.08275 3.09967 3.11631 3.12107 3.13119 3.14740 3.16727 3.17174 3.21240 3.24371 3.27099 3.29770 3.30216 3.31462 3.32340 3.33827 3.48665 3.56602 3.64246 3.68744 3.69912 3.73057 3.77616 3.79944 3.80483 3.81587 3.82870 3.83192 3.84915 3.86952 3.87981 3.89695 3.89939 3.90437 3.92183 3.94104 3.96179 3.98273 4.10262 4.25779 4.28400 4.40378 4.64337 4.66359 4.97784 4.99357 4.99705 5.01057 5.01724 5.07351 5.33479 5.38473 5.39161 5.39729 5.41696 5.59102 5.60271 5.62165 5.65059 5.66675 5.68233 5.85819 6.29668 6.32747 6.35293 6.37689 6.42119 6.43924 6.51056 6.59495 6.63835 14.56851 49.86864 49.88009 49.89579 49.91062 49.93275 49.95863 66.83190 66.83310 66.85280 1-A. -0.4586 2.8610 1.0196 3.0716 -58.9596 -65.7802 -60.4729 -1.6870 -2.1291 -5.5401 2.7780 -4.0427 1.2647 -1.6870 -2.1291 -5.5401 -33.6070 -12.6939 12.3136 -4.4127 6.3440 -38.7659 15.9508 23.1094 -7.9437 23.7673 -1862.0640 -760.8939 -433.9459 -69.9128 40.9815 -15.7854 -8.2127 -1.2339 -7.1975 -350.0246 -376.6745 -193.0275 -9.7100 -7.7732 59.6275 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9451,.4586,.0781;-.1478,.8112,.9087;1.1057,1.4036,-.9317;2.1025,.3566,.8734;.7024,-.8681,-.5593;.5263,-1.6378,.0919;.0084,-.8778,-1.3266;-1.6697,3.2712,-.5765;-2.727,1.4157,-1.3825;1.9128,-.6822,2.4958;-.9627,-.9427,-2.4587;-1.7157,-.3112,-2.3197;.2939,-2.7351,1.1505;.7393,-3.554,.8971;-.5356,-.6649,-3.2795;.7929,-2.387,1.927;-3.0048,.7724,-2.0744;-3.7723,.3164,-1.7071;-2.1107,2.5263,-.1483;-1.3914,2.0086,.2509;1.7363,-1.435,3.083;1.1764,-1.0801,3.7853; 0.000000 1.417263 0.000000 1.392371 2.304268 0.000000 1.407982 2.296021 2.312640 0.000000 1.491710 2.386993 2.337089 2.347857 0.000000 2.137872 2.668139 3.260977 2.659449 1.023519 0.000000 2.153238 2.805966 2.562178 3.278514 1.034668 1.690577 0.000000 3.895602 3.251670 3.363980 4.982531 4.770761 5.419107 4.537837 0.000000 4.066182 3.502509 3.859168 5.434598 4.201708 4.699121 3.570082 2.282678 0.000000 2.843116 2.999217 4.092728 1.935828 3.291392 2.935025 4.275034 6.156479 6.400855 0.000000 3.469677 3.883256 3.480687 4.710207 2.527030 3.034100 1.492931 4.668998 3.135810 5.734423 0.000000 3.663582 3.760394 3.581554 5.021960 3.042432 3.549936 2.068736 3.984278 2.209809 6.040929 0.992578 0.000000 3.431290 3.581820 4.703597 3.592547 2.564373 1.542274 3.109189 6.550789 5.724579 2.940286 4.221094 4.685655 0.000000 4.100524 4.454438 5.296924 4.141451 3.055633 2.089419 3.555508 7.386332 6.473833 3.490005 4.580100 5.185628 0.966067 0.000000 3.837779 4.457651 3.533386 5.024908 2.995649 3.666210 2.038465 4.907634 3.567861 6.272967 0.966104 1.561745 4.959748 5.236174 0.000000 3.396875 3.485663 4.758032 3.217460 2.914946 1.999980 3.671398 6.659280 6.148436 2.117488 4.939891 5.351288 0.986565 1.557440 5.642615 0.000000 4.509220 4.130682 4.312793 5.911530 4.327818 4.792731 3.515881 3.204701 0.984678 6.869159 2.694389 1.701816 5.795099 6.447187 3.100809 6.357302 0.000000 5.045841 4.497111 5.057448 6.416621 4.768973 5.052988 3.982956 3.798712 1.551240 7.140170 3.169225 2.235712 5.831861 6.489728 3.729750 6.430862 0.965299 0.000000 3.696501 2.812786 3.495568 4.847877 4.427637 4.934659 4.179261 0.965719 1.771060 5.785709 4.323188 3.594767 5.928818 6.796016 4.740124 6.072722 2.754134 3.174058 0.000000 2.809117 1.847416 2.828378 3.914504 3.649011 4.122942 3.574711 1.534940 2.191703 4.816402 4.029372 3.477707 5.113874 5.991670 4.510365 5.186647 3.088370 3.516548 0.972003 0.000000 3.638834 3.650013 4.957186 2.868167 3.828380 3.232918 4.768710 6.865866 6.927370 0.970898 6.183616 6.509064 2.739602 3.203452 6.799759 1.769842 7.344979 7.507103 6.397840 5.446224 0.000000 4.020492 3.688521 5.331461 3.376540 4.375489 3.791383 5.247521 6.786658 6.940616 1.537324 6.601661 6.798970 3.234189 3.827869 7.281169 2.303896 7.433013 7.523702 6.267731 5.350295 0.965715 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4722,-.6378,-.7126;-.148,-1.0727,.5968;.4743,-1.1031,-1.6217;-1.7628,-1.099,-1.0353;-.4839,.8526,-.7737;-1.1169,1.31,-.1122;.444,1.3102,-.7615;2.8315,-2.3632,.4209;3.2206,-.171,.9243;-3.1203,-.7929,.3104;1.7573,2.02,-.7761;2.4236,1.5495,-.2105;-2.114,1.9056,.9026;-2.5915,2.6508,.5152;2.1252,2.0205,-1.6694;-2.7769,1.181,.9958;3.5607,.7388,.762;3.6221,1.1488,1.6337;2.5206,-1.7849,1.1291;1.583,-1.6276,.9269;-3.7051,-.3244,.9279;-3.6397,-.815,1.7571; 1.0794329 0.5216626 0.4608203 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.10D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -1.80408433e-01 1.12558855e+00 4.01145527e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.002206175 -0.006548146 -0.003016347 -0.008893447 0.002528088 0.004201937 -0.000091016 0.006764977 -0.007138086 0.009857134 -0.002474346 0.005698892 -0.000817866 -0.002177193 -0.000159406 0.000591234 0.004263811 -0.002112053 0.003029931 0.001119761 0.002733986 0.001521049 0.002885888 -0.002703869 0.000496738 0.002081385 0.001332346 0.003906100 0.002249320 -0.001195707 -0.001325351 -0.001328893 -0.000886410 0.000098857 -0.000064827 -0.000451696 -0.001191402 -0.002245607 0.000911449 0.001522534 -0.002270026 -0.000534428 0.000601367 0.000112517 -0.002318679 -0.000106991 0.000400933 0.001404150 -0.000973446 0.000028530 -0.002395396 -0.002584034 -0.001505251 0.001490017 -0.003470443 0.000687129 0.000202910 0.004045742 -0.003572433 0.003279903 -0.000651160 -0.002775690 0.000792512 -0.003359354 0.001840072 0.000863976 0.009857134 0.003032151 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588465191712 -783.588472971263 -0.000007779551 -783.588473023799 -0.000000052536 -783.588473039111 -0.000000015311 -783.588473041689 -0.000000002579 -783.588473041734 -0.000000000044 -783.588473042 6 7.810595085321e+02 -3.182450066260e+03 9.562197948579e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT36218.900S Fri Sep 30 03:08:43 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.946100 -0.423030 -0.408151 -0.420917 -0.948823 0.579592 0.613761 0.306365 0.447996 0.300463 -0.793133 0.489600 -0.761433 0.332373 0.328289 0.444506 -0.764090 0.321197 -0.643250 0.327680 -0.575258 0.300164 -0.00000 -24.65600 -24.65544 -24.65168 -19.16565 -19.13748 -19.13648 -19.13536 -19.13261 -19.12661 -6.87376 -1.21214 -1.16852 -1.16685 -1.06603 -1.03085 -1.02722 -1.02085 -1.01550 -1.00656 -0.59768 -0.58726 -0.54868 -0.54632 -0.54307 -0.53987 -0.53446 -0.53112 -0.51192 -0.50309 -0.44702 -0.43469 -0.43119 -0.42683 -0.41275 -0.40566 -0.40373 -0.40238 -0.39182 -0.38345 -0.37941 -0.36682 -0.34387 -0.33503 -0.33187 -0.33034 -0.32674 -0.00534 0.01470 0.02694 0.03148 0.06512 0.07597 0.08445 0.09493 0.10558 0.12513 0.12775 0.13490 0.13874 0.14291 0.15333 0.16041 0.16328 0.16514 0.17369 0.17829 0.18801 0.19385 0.19900 0.20234 0.20635 0.21882 0.22949 0.23544 0.24230 0.24398 0.25288 0.26431 0.26896 0.27126 0.27752 0.28445 0.29098 0.29405 0.29894 0.30286 0.31337 0.32107 0.33286 0.34269 0.34839 0.35603 0.36272 0.37247 0.38344 0.38867 0.40641 0.44498 0.46921 0.47705 0.49261 0.50076 0.51206 0.51663 0.52524 0.53237 0.53412 0.55255 0.55990 0.57967 0.60429 0.61616 0.62365 0.62867 0.65906 0.66832 0.70233 0.75219 0.91867 0.93377 0.94380 0.95130 0.96034 0.97313 0.97854 0.98726 1.00037 1.00824 1.02128 1.02308 1.04100 1.07490 1.07868 1.09269 1.10131 1.10728 1.11308 1.17195 1.22432 1.24202 1.24369 1.25123 1.27138 1.28345 1.29302 1.30687 1.31680 1.32127 1.33800 1.34464 1.36073 1.36272 1.37004 1.39071 1.39962 1.40103 1.40823 1.42071 1.43881 1.45570 1.46675 1.49489 1.51605 1.51693 1.53059 1.55345 1.58441 1.60873 1.61464 1.62322 1.63551 1.65865 1.72150 1.72370 1.74392 1.76392 1.78549 1.80748 1.88738 1.95941 1.97074 1.99390 2.01004 2.01980 2.02364 2.03721 2.05851 2.09155 2.19420 2.21962 2.27613 2.28139 2.31308 2.32406 2.35118 2.36881 2.38782 2.44236 2.57341 2.59328 2.60126 2.61886 2.64230 2.68026 2.70106 2.72923 2.73604 2.77923 2.82451 2.87410 3.07794 3.08242 3.09195 3.10238 3.10995 3.12318 3.14943 3.16217 3.17739 3.20580 3.23480 3.25008 3.28973 3.29613 3.30481 3.32441 3.33277 3.46312 3.59266 3.66001 3.68715 3.70567 3.72369 3.77127 3.78851 3.79487 3.80284 3.81717 3.83011 3.84090 3.87586 3.88050 3.88101 3.88874 3.90239 3.91314 3.92790 3.94877 3.96788 4.08123 4.23526 4.25420 4.37930 4.63319 4.65212 4.97881 4.99046 4.99589 4.99872 5.00911 5.05907 5.33841 5.37550 5.37811 5.39644 5.41036 5.54558 5.61218 5.62995 5.64381 5.65756 5.65937 5.79054 6.28930 6.33122 6.34850 6.37990 6.42244 6.44111 6.51103 6.59955 6.65939 14.53185 49.85832 49.86985 49.88606 49.90349 49.92257 49.94857 66.82115 66.83131 66.84529 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 B F F F O H H H H H O H O H H H O H O H O H 0.888254 -0.391601 -0.381297 -0.419413 -0.868496 0.558451 0.606993 0.311716 0.437375 0.321822 -0.771477 0.466948 -0.747910 0.334129 0.325645 0.430199 -0.758219 0.322400 -0.666354 0.329117 -0.644190 0.315908 -0.00000 7.65101234e-02 1.25315844e+00 5.81402067e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1945 3.1852 1.4778 3.5167 -59.3506 -55.5700 -61.1872 -3.5214 -7.3685 -4.3340 -0.6480 3.1326 -2.4846 -3.5214 -7.3685 -4.3340 1.2530 0.1225 6.3929 -11.2109 10.7977 15.3320 4.8590 16.3220 -7.0842 19.8496 -2090.8345 -635.0888 -376.5151 -43.8276 -43.8012 -90.0649 3.1646 -36.2825 -18.4013 -300.7168 -284.7098 -189.1259 6.0726 -28.9446 81.9813 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.588473 6.638E-9 9.107E-6 -7.9424885,3.6091652,4.3333233,-1.8455789,-0.9469161,-0.1931405 C01 [X(B1F3H12O6)] -0.7288604 -1.1629163 -0.175147 0.000004479 0.000002115 -0.000006460 0.000007818 0.000005751 -0.000007444 -0.000002513 -0.000008644 -0.000015387 0.000001632 0.000001328 -0.000017807 -0.000000196 -0.000004848 -0.000002390 -0.000002307 -0.000002083 0.000006162 -0.000008275 -0.000009042 -0.000000844 0.000005495 0.000000537 -0.000011620 -0.000001640 -0.000005037 0.000004166 0.000013041 0.000010743 -0.000010478 -0.000014027 -0.000011592 0.000011402 -0.000010112 -0.000007178 0.000006095 -0.000004641 0.000002252 0.000012951 0.000000888 0.000004177 0.000011057 -0.000015644 -0.000018392 0.000005725 0.000009161 0.000013636 0.000010781 -0.000010308 -0.000012414 0.000004904 -0.000009577 0.000000572 0.000015212 0.000001885 -0.000001159 -0.000008415 0.000007323 0.000005294 -0.000005977 0.000009815 0.000015247 -0.000000705 0.000017704 0.000018737 -0.000000925 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9451,.4586,.0781;-.1478,.8112,.9087;1.1057,1.4036,-.9317;2.1025,.3566,.8734;.7024,-.8681,-.5593;.5263,-1.6378,.0919;.0084,-.8778,-1.3266;-1.6697,3.2712,-.5765;-2.727,1.4157,-1.3825;1.9128,-.6822,2.4958;-.9627,-.9427,-2.4587;-1.7157,-.3112,-2.3197;.2939,-2.7351,1.1505;.7393,-3.554,.8971;-.5356,-.6649,-3.2795;.7929,-2.387,1.927;-3.0048,.7724,-2.0744;-3.7723,.3164,-1.7071;-2.1107,2.5263,-.1483;-1.3914,2.0086,.2509;1.7363,-1.435,3.083;1.1764,-1.0801,3.7853; Gaussian 16 GINC-CIBELES2-300 LAMSABHI Optimization 6Agua-BF3 CONF47 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9451,.4586,.0781;-.1478,.8112,.9087;1.1057,1.4036,-.9317;2.1025,.3566,.8734;.7024,-.8681,-.5593;.5263,-1.6378,.0919;.0084,-.8778,-1.3266;-1.6697,3.2712,-.5765;-2.727,1.4157,-1.3825;1.9128,-.6822,2.4958;-.9627,-.9427,-2.4587;-1.7157,-.3112,-2.3197;.2939,-2.7351,1.1505;.7393,-3.554,.8971;-.5356,-.6649,-3.2795;.7929,-2.387,1.927;-3.0048,.7724,-2.0744;-3.7723,.3164,-1.7071;-2.1107,2.5263,-.1483;-1.3914,2.0086,.2509;1.7363,-1.435,3.083;1.1764,-1.0801,3.7853; Optimization 6Agua-BF3 CONF47 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF47/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4173 1.3924 1.408 1.4917 1.0235 1.0347 1.5423 1.4929 0.9657 0.9847 1.7711 0.9709 0.9926 0.9661 1.7018 0.9661 0.9866 1.7698 0.9653 0.972 0.9657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 110.1927 108.7168 110.256 111.3461 108.2093 108.097 115.1492 115.7424 110.4475 111.0729 110.1381 105.7466 110.7095 102.2947 105.8003 107.6735 105.4039 110.8693 109.4912 104.7708 102.107 96.8312 105.0877 111.323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 9 12 16 6 7 9 12 16 13 11 19 17 21 13 11 19 17 21 10 8 5 1 1 10 8 5 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 176.2121 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.3901 176.1598 179.7784 166.8454 179.0748 179.3676 178.621 180.1107 181.1785 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 20 -56.7482 74.1586 -177.3275 -46.4207 61.9663 -167.1269 -35.3611 81.8547 98.5883 -144.1959 -139.1283 -27.1734 87.7627 -160.2824 16.7385 -98.0369 -102.7136 142.5109 1.6573 108.9473 115.376 -137.334 89.7196 -20.268 -152.342 97.6704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00019 0.00057 0.00122 0.00264 0.00404 0.00473 0.00533 0.00620 0.00798 0.00919 0.01115 0.01158 0.01179 0.01320 0.01348 0.01627 0.01874 0.02020 0.02198 0.02328 0.02404 0.02448 0.02937 0.03187 0.03309 0.03541 0.03786 0.04671 0.04924 0.05780 0.06878 0.06927 0.07584 0.08047 0.08524 0.09046 0.09504 0.10134 0.14261 0.14607 0.18121 0.19407 0.26442 0.28972 0.33467 0.33924 0.35309 0.39510 0.43341 0.45219 0.45991 0.49038 0.49851 0.52336 0.52358 0.52518 0.52588 0.52611 0.69889 1.80411 Angle between quadratic step and forces= 79.89 degrees. 1 2 0.00066617 0.00000043 0.00000023 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.67824 2.63120 2.66070 2.81892 1.93417 1.95524 2.91448 2.82123 1.82494 1.86077 3.34682 1.83473 1.87570 1.82567 3.21597 1.82560 1.86434 3.34452 1.82415 1.83682 1.82494 1.92323 1.89747 1.92433 1.94336 1.88861 1.88665 2.00973 2.02009 1.92767 1.93859 1.92227 1.84563 1.93225 1.78538 1.84656 1.87926 1.83964 1.93503 1.91098 1.82860 1.78210 1.69002 1.83413 1.94295 3.07548 3.18331 3.07457 3.13772 2.91200 3.12544 3.13055 3.11752 3.14353 3.16216 -0.99044 1.29431 -3.09495 -0.81019 1.08152 -2.91692 -0.61717 1.42863 1.72069 -2.51669 -2.42825 -0.47427 1.53175 -2.79746 0.29214 -1.71107 -1.79269 2.48728 0.02892 1.90149 2.01369 -2.39693 1.56590 -0.35374 -2.65887 1.70467 -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 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00003 0.00007 -0.00012 0.00000 0.00001 -0.00012 0.00000 0.00000 -0.00000 -0.00011 0.00001 0.00002 -0.00008 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00027 -0.00012 0.00001 -0.00032 -0.00013 -0.00002 -0.00028 0.00000 0.00055 0.00026 -0.00001 0.00038 0.00002 0.00002 0.00004 0.00003 0.00007 0.00008 -0.00001 0.00010 0.00011 -0.00003 0.00002 -0.00002 0.00001 0.00010 0.00009 0.00010 0.00009 0.00008 0.00007 0.00031 0.00042 0.00033 0.00044 0.00066 0.00045 0.00062 0.00040 -0.00098 -0.00112 -0.00099 -0.00112 -0.00051 -0.00046 -0.00092 -0.00087 0.00119 0.00093 0.00171 0.00146 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00003 0.00007 -0.00012 0.00000 0.00001 -0.00012 0.00000 0.00000 -0.00000 -0.00011 0.00001 0.00002 -0.00008 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00027 -0.00012 0.00001 -0.00032 -0.00013 -0.00002 -0.00028 0.00000 0.00055 0.00026 -0.00001 0.00038 0.00002 0.00002 0.00004 0.00003 0.00007 0.00008 -0.00001 0.00010 0.00011 -0.00003 0.00002 -0.00002 0.00001 0.00010 0.00009 0.00010 0.00009 0.00008 0.00007 0.00031 0.00042 0.00033 0.00044 0.00066 0.00045 0.00062 0.00040 -0.00098 -0.00112 -0.00099 -0.00112 -0.00051 -0.00046 -0.00092 -0.00087 0.00119 0.00093 0.00171 0.00146 2.67825 2.63119 2.66068 2.81893 1.93417 1.95527 2.91455 2.82111 1.82495 1.86078 3.34670 1.83473 1.87571 1.82567 3.21586 1.82561 1.86436 3.34444 1.82415 1.83683 1.82494 1.92323 1.89745 1.92433 1.94337 1.88861 1.88665 2.00972 2.02010 1.92766 1.93886 1.92216 1.84564 1.93193 1.78525 1.84655 1.87898 1.83965 1.93558 1.91124 1.82858 1.78248 1.69004 1.83415 1.94300 3.07551 3.18338 3.07465 3.13771 2.91210 3.12556 3.13052 3.11755 3.14351 3.16218 -0.99034 1.29440 -3.09485 -0.81011 1.08160 -2.91684 -0.61686 1.42905 1.72102 -2.51625 -2.42758 -0.47382 1.53237 -2.79705 0.29116 -1.71218 -1.79368 2.48616 0.02842 1.90103 2.01277 -2.39780 1.56709 -0.35281 -2.65716 1.70613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.002702 0.000666 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.580876e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 661.5913725846 22 22 22 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) -0.0200827733 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.417263 0.000000 1.392371 2.304268 0.000000 1.407982 2.296021 2.312640 0.000000 1.491710 2.386993 2.337089 2.347857 0.000000 2.137872 2.668139 3.260977 2.659449 1.023519 0.000000 2.153238 2.805966 2.562178 3.278514 1.034668 1.690577 0.000000 3.895602 3.251670 3.363980 4.982531 4.770761 5.419107 4.537837 0.000000 4.066182 3.502509 3.859168 5.434598 4.201708 4.699121 3.570082 2.282678 0.000000 2.843116 2.999217 4.092728 1.935828 3.291392 2.935025 4.275034 6.156479 6.400855 0.000000 3.469677 3.883256 3.480687 4.710207 2.527030 3.034100 1.492931 4.668998 3.135810 5.734423 0.000000 3.663582 3.760394 3.581554 5.021960 3.042432 3.549936 2.068736 3.984278 2.209809 6.040929 0.992578 0.000000 3.431290 3.581820 4.703597 3.592547 2.564373 1.542274 3.109189 6.550789 5.724579 2.940286 4.221094 4.685655 0.000000 4.100524 4.454438 5.296924 4.141451 3.055633 2.089419 3.555508 7.386332 6.473833 3.490005 4.580100 5.185628 0.966067 0.000000 3.837779 4.457651 3.533386 5.024908 2.995649 3.666210 2.038465 4.907634 3.567861 6.272967 0.966104 1.561745 4.959748 5.236174 0.000000 3.396875 3.485663 4.758032 3.217460 2.914946 1.999980 3.671398 6.659280 6.148436 2.117488 4.939891 5.351288 0.986565 1.557440 5.642615 0.000000 4.509220 4.130682 4.312793 5.911530 4.327818 4.792731 3.515881 3.204701 0.984678 6.869159 2.694389 1.701816 5.795099 6.447187 3.100809 6.357302 0.000000 5.045841 4.497111 5.057448 6.416621 4.768973 5.052988 3.982956 3.798712 1.551240 7.140170 3.169225 2.235712 5.831861 6.489728 3.729750 6.430862 0.965299 0.000000 3.696501 2.812786 3.495568 4.847877 4.427637 4.934659 4.179261 0.965719 1.771060 5.785709 4.323188 3.594767 5.928818 6.796016 4.740124 6.072722 2.754134 3.174058 0.000000 2.809117 1.847416 2.828378 3.914504 3.649011 4.122942 3.574711 1.534940 2.191703 4.816402 4.029372 3.477707 5.113874 5.991670 4.510365 5.186647 3.088370 3.516548 0.972003 0.000000 3.638834 3.650013 4.957186 2.868167 3.828380 3.232918 4.768710 6.865866 6.927370 0.970898 6.183616 6.509064 2.739602 3.203452 6.799759 1.769842 7.344979 7.507103 6.397840 5.446224 0.000000 4.020492 3.688521 5.331461 3.376540 4.375489 3.791383 5.247521 6.786658 6.940616 1.537324 6.601661 6.798970 3.234189 3.827869 7.281169 2.303896 7.433013 7.523702 6.267731 5.350295 0.965715 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4722,-.6378,-.7126;-.148,-1.0727,.5968;.4743,-1.1031,-1.6217;-1.7628,-1.099,-1.0353;-.4839,.8526,-.7737;-1.1169,1.31,-.1122;.444,1.3102,-.7615;2.8315,-2.3632,.4209;3.2206,-.171,.9243;-3.1203,-.7929,.3104;1.7573,2.02,-.7761;2.4236,1.5495,-.2105;-2.114,1.9056,.9026;-2.5915,2.6508,.5152;2.1252,2.0205,-1.6694;-2.7769,1.181,.9958;3.5607,.7388,.762;3.6221,1.1488,1.6337;2.5206,-1.7849,1.1291;1.583,-1.6276,.9269;-3.7051,-.3244,.9279;-3.6397,-.815,1.7571; 1.0794329 0.5216626 0.4608203 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= 292 RedAO= T EigKep= 2.10D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588473041725 -783.588473042 1 7.810595012741e+02 -3.182450083088e+03 9.562198189440e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.05D+01 8.93D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.91D+00 1.26D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.32D-02 2.35D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 6.69D-05 1.04D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.50D-07 5.23D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.88D-10 1.23D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.44D-13 3.39D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.78D-16 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.588 1.174 81.263 -1.912 -0.166 77.300 78.868 0.473 75.940 -2.096 0.172 74.730 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6149.200S Fri Sep 30 03:21:38 2022 -24.65600 -24.65544 -24.65167 -19.16565 -19.13748 -19.13648 -19.13536 -19.13261 -19.12661 -6.87376 -1.21214 -1.16852 -1.16685 -1.06603 -1.03085 -1.02722 -1.02085 -1.01550 -1.00656 -0.59768 -0.58726 -0.54868 -0.54632 -0.54307 -0.53987 -0.53446 -0.53112 -0.51192 -0.50309 -0.44702 -0.43469 -0.43119 -0.42683 -0.41275 -0.40566 -0.40373 -0.40238 -0.39182 -0.38345 -0.37941 -0.36682 -0.34387 -0.33503 -0.33187 -0.33034 -0.32674 -0.00534 0.01470 0.02694 0.03148 0.06512 0.07597 0.08445 0.09493 0.10558 0.12513 0.12775 0.13490 0.13874 0.14291 0.15333 0.16041 0.16328 0.16514 0.17369 0.17829 0.18801 0.19385 0.19900 0.20234 0.20635 0.21882 0.22949 0.23544 0.24230 0.24398 0.25288 0.26431 0.26896 0.27126 0.27752 0.28445 0.29098 0.29405 0.29894 0.30286 0.31337 0.32107 0.33286 0.34269 0.34839 0.35603 0.36272 0.37247 0.38344 0.38867 0.40641 0.44498 0.46921 0.47705 0.49261 0.50076 0.51206 0.51663 0.52524 0.53237 0.53412 0.55255 0.55990 0.57967 0.60429 0.61616 0.62365 0.62867 0.65906 0.66832 0.70233 0.75219 0.91867 0.93377 0.94380 0.95130 0.96034 0.97313 0.97854 0.98726 1.00037 1.00824 1.02128 1.02308 1.04100 1.07490 1.07868 1.09269 1.10131 1.10728 1.11308 1.17195 1.22432 1.24202 1.24369 1.25123 1.27138 1.28345 1.29302 1.30687 1.31680 1.32127 1.33800 1.34464 1.36073 1.36272 1.37004 1.39071 1.39962 1.40103 1.40823 1.42071 1.43881 1.45570 1.46675 1.49489 1.51605 1.51693 1.53059 1.55345 1.58441 1.60873 1.61464 1.62322 1.63551 1.65865 1.72150 1.72370 1.74392 1.76392 1.78549 1.80748 1.88738 1.95941 1.97074 1.99390 2.01004 2.01980 2.02364 2.03721 2.05851 2.09155 2.19420 2.21962 2.27613 2.28139 2.31308 2.32406 2.35118 2.36881 2.38782 2.44237 2.57341 2.59328 2.60126 2.61886 2.64230 2.68026 2.70106 2.72923 2.73604 2.77923 2.82451 2.87410 3.07794 3.08242 3.09195 3.10238 3.10995 3.12318 3.14943 3.16217 3.17739 3.20580 3.23480 3.25008 3.28973 3.29613 3.30481 3.32441 3.33277 3.46312 3.59266 3.66001 3.68715 3.70567 3.72369 3.77127 3.78851 3.79487 3.80284 3.81717 3.83012 3.84090 3.87586 3.88050 3.88101 3.88874 3.90239 3.91314 3.92790 3.94877 3.96788 4.08123 4.23526 4.25420 4.37930 4.63319 4.65212 4.97881 4.99046 4.99589 4.99872 5.00911 5.05907 5.33841 5.37550 5.37811 5.39644 5.41036 5.54558 5.61218 5.62995 5.64381 5.65756 5.65937 5.79054 6.28930 6.33122 6.34850 6.37990 6.42244 6.44111 6.51103 6.59955 6.65939 14.53186 49.85832 49.86985 49.88606 49.90349 49.92257 49.94857 66.82115 66.83131 66.84529 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 B F F F O H H H H H O H O H H H O H O H O H 0.888255 -0.391601 -0.381297 -0.419414 -0.868496 0.558451 0.606993 0.311716 0.437375 0.321822 -0.771476 0.466948 -0.747910 0.334129 0.325645 0.430199 -0.758219 0.322400 -0.666354 0.329117 -0.644190 0.315908 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.888255 -0.391601 -0.381297 -0.419414 0.296947 0.021116 0.016419 0.001555 -0.025521 -0.006460 -0.00000 7.65101250e-02 1.25315831e+00 5.81401673e-01 8.45882720e+01 1.17371021e+00 8.12631943e+01 -1.91240334e+00 -1.66134681e-01 7.73002540e+01 -17.4616 -8.0818 -0.0002 0.0005 0.0011 11.4340 20.3571 23.8421 32.6121 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.0011 22.8641 32.1661 41.6471 56.4394 69.6331 84.2915 108.4053 140.5005 152.4280 191.4566 217.3205 224.7775 232.7325 236.4753 248.1201 263.7626 285.6413 307.4697 326.0425 341.2154 356.6281 375.4427 384.7631 464.3635 466.2623 487.3812 505.1487 509.0711 520.6154 540.6297 546.8482 740.1061 752.4195 840.4863 879.8972 930.9994 969.5237 993.7016 1035.4039 1166.0771 1333.2501 1600.4911 1602.6275 1612.1457 1616.9813 1633.1999 1717.0833 2421.2839 2689.6113 3238.4149 3375.4052 3402.4841 3682.1455 3709.2342 3815.1064 3817.2987 3826.2364 3830.9105 3832.7644 6.0352 5.0617 6.1064 6.3997 7.5261 5.8366 7.9094 8.1894 6.2159 6.2715 6.9200 3.4931 1.2697 1.5405 2.2745 6.5098 1.1007 6.3956 1.0853 1.1669 2.7295 1.5369 1.5237 2.2758 1.5681 1.1440 4.1957 4.1134 1.4290 1.6628 1.2181 1.2213 6.2383 1.1425 1.0739 1.0633 6.6855 1.9312 1.9560 5.8552 1.0897 1.1458 1.0793 1.0804 1.0769 1.0728 1.0698 1.0596 1.1246 1.0677 1.0678 1.0647 1.0648 1.0560 1.0532 1.0660 1.0668 1.0670 1.0720 1.0749 0.0012 0.0016 0.0037 0.0065 0.0141 0.0167 0.0331 0.0567 0.0723 0.0859 0.1495 0.0972 0.0378 0.0492 0.0749 0.2361 0.0451 0.3075 0.0605 0.0731 0.1872 0.1152 0.1265 0.1985 0.1992 0.1465 0.5872 0.6184 0.2182 0.2655 0.2098 0.2152 2.0133 0.3811 0.4470 0.4850 3.4142 1.0695 1.1380 3.6984 0.8730 1.2000 1.6290 1.6349 1.6490 1.6527 1.6812 1.8407 3.8846 4.5509 6.5981 7.1470 7.2627 8.4359 8.5374 9.1416 9.1590 9.2040 9.2696 9.3032 1.1163 0.6948 5.5252 6.0915 2.6850 6.7233 1.3670 7.3102 32.8646 12.8322 75.9525 232.8750 86.2850 205.7645 3.2677 39.6748 323.0146 35.0177 214.2743 139.9567 13.4845 212.4139 89.3898 105.6631 36.2619 61.3974 86.1607 197.7652 149.7827 15.4940 111.3767 282.5524 25.1422 244.6386 219.6121 133.2473 650.1617 97.6051 582.8408 481.1815 371.6168 71.0781 173.7599 157.2409 81.9562 105.0809 80.2904 108.8138 4134.2926 1994.6031 1530.6056 1077.7024 1005.3583 464.7389 290.5177 156.1201 155.9045 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0.0478802 -0.0062048 0.3952601 -0.0240096 0.0915875 0.0081267 0.3386918 -0.7169851 0.0515005 -0.1187922 0.0596605 -0.9565115 -0.1524196 -0.1149475 -0.1396701 -0.9675278 0.4921604 -0.1566377 0.0460403 -0.2082363 0.547459 -0.051205 0.0983403 -0.0633982 0.4574964 -0.8584345 -0.1476846 -0.1512736 -0.1628809 -0.7394342 -0.0352357 -0.1550744 -0.0263201 -0.9925849 0.3997334 0.0281745 0.0384195 0.0556099 0.325823 -0.0551061 0.0333263 -0.0103446 0.4019191 78.877084|-0.4081402|81.0885529|3.6123005|-0.71899|83.1860833 0.000004525 0.000002158 -0.000006561 0.000007849 0.000005741 -0.000007470 -0.000002523 -0.000008747 -0.000015274 0.000001558 0.000001328 -0.000017845 -0.000000235 -0.000004804 -0.000002341 -0.000002299 -0.000002038 0.000006118 -0.000008233 -0.000009051 -0.000000799 0.000005503 0.000000555 -0.000011635 -0.000001618 -0.000005022 0.000004194 0.000013041 0.000010756 -0.000010495 -0.000014050 -0.000011537 0.000011376 -0.000010070 -0.000007219 0.000006082 -0.000004603 0.000002232 0.000012978 0.000000868 0.000004199 0.000011072 -0.000015665 -0.000018405 0.000005751 0.000009138 0.000013615 0.000010747 -0.000010313 -0.000012401 0.000004871 -0.000009600 0.000000555 0.000015219 0.000001851 -0.000001155 -0.000008406 0.000007351 0.000005262 -0.000005971 0.000009823 0.000015239 -0.000000692 0.000017700 0.000018739 -0.000000920 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9451,.4586,.0781;-.1478,.8112,.9087;1.1057,1.4036,-.9317;2.1025,.3566,.8734;.7024,-.8681,-.5593;.5263,-1.6378,.0919;.0084,-.8778,-1.3266;-1.6697,3.2712,-.5765;-2.727,1.4157,-1.3825;1.9128,-.6822,2.4958;-.9627,-.9427,-2.4587;-1.7157,-.3112,-2.3197;.2939,-2.7351,1.1505;.7393,-3.554,.8971;-.5356,-.6649,-3.2795;.7929,-2.387,1.927;-3.0048,.7724,-2.0744;-3.7723,.3164,-1.7071;-2.1107,2.5263,-.1483;-1.3914,2.0086,.2509;1.7363,-1.435,3.083;1.1764,-1.0801,3.7853; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9451,.4586,.0781;-.1478,.8112,.9087;1.1057,1.4036,-.9317;2.1025,.3566,.8734;.7024,-.8681,-.5593;.5263,-1.6378,.0919;.0084,-.8778,-1.3266;-1.6697,3.2712,-.5765;-2.727,1.4157,-1.3825;1.9128,-.6822,2.4958;-.9627,-.9427,-2.4587;-1.7157,-.3112,-2.3197;.2939,-2.7351,1.1505;.7393,-3.554,.8971;-.5356,-.6649,-3.2795;.7929,-2.387,1.927;-3.0048,.7724,-2.0744;-3.7723,.3164,-1.7071;-2.1107,2.5263,-.1483;-1.3914,2.0086,.2509;1.7363,-1.435,3.083;1.1764,-1.0801,3.7853; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF47 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 661.5913725846 22 22 22 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) -0.0200827733 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.417263 0.000000 1.392371 2.304268 0.000000 1.407982 2.296021 2.312640 0.000000 1.491710 2.386993 2.337089 2.347857 0.000000 2.137872 2.668139 3.260977 2.659449 1.023519 0.000000 2.153238 2.805966 2.562178 3.278514 1.034668 1.690577 0.000000 3.895602 3.251670 3.363980 4.982531 4.770761 5.419107 4.537837 0.000000 4.066182 3.502509 3.859168 5.434598 4.201708 4.699121 3.570082 2.282678 0.000000 2.843116 2.999217 4.092728 1.935828 3.291392 2.935025 4.275034 6.156479 6.400855 0.000000 3.469677 3.883256 3.480687 4.710207 2.527030 3.034100 1.492931 4.668998 3.135810 5.734423 0.000000 3.663582 3.760394 3.581554 5.021960 3.042432 3.549936 2.068736 3.984278 2.209809 6.040929 0.992578 0.000000 3.431290 3.581820 4.703597 3.592547 2.564373 1.542274 3.109189 6.550789 5.724579 2.940286 4.221094 4.685655 0.000000 4.100524 4.454438 5.296924 4.141451 3.055633 2.089419 3.555508 7.386332 6.473833 3.490005 4.580100 5.185628 0.966067 0.000000 3.837779 4.457651 3.533386 5.024908 2.995649 3.666210 2.038465 4.907634 3.567861 6.272967 0.966104 1.561745 4.959748 5.236174 0.000000 3.396875 3.485663 4.758032 3.217460 2.914946 1.999980 3.671398 6.659280 6.148436 2.117488 4.939891 5.351288 0.986565 1.557440 5.642615 0.000000 4.509220 4.130682 4.312793 5.911530 4.327818 4.792731 3.515881 3.204701 0.984678 6.869159 2.694389 1.701816 5.795099 6.447187 3.100809 6.357302 0.000000 5.045841 4.497111 5.057448 6.416621 4.768973 5.052988 3.982956 3.798712 1.551240 7.140170 3.169225 2.235712 5.831861 6.489728 3.729750 6.430862 0.965299 0.000000 3.696501 2.812786 3.495568 4.847877 4.427637 4.934659 4.179261 0.965719 1.771060 5.785709 4.323188 3.594767 5.928818 6.796016 4.740124 6.072722 2.754134 3.174058 0.000000 2.809117 1.847416 2.828378 3.914504 3.649011 4.122942 3.574711 1.534940 2.191703 4.816402 4.029372 3.477707 5.113874 5.991670 4.510365 5.186647 3.088370 3.516548 0.972003 0.000000 3.638834 3.650013 4.957186 2.868167 3.828380 3.232918 4.768710 6.865866 6.927370 0.970898 6.183616 6.509064 2.739602 3.203452 6.799759 1.769842 7.344979 7.507103 6.397840 5.446224 0.000000 4.020492 3.688521 5.331461 3.376540 4.375489 3.791383 5.247521 6.786658 6.940616 1.537324 6.601661 6.798970 3.234189 3.827869 7.281169 2.303896 7.433013 7.523702 6.267731 5.350295 0.965715 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4722,-.6378,-.7126;-.148,-1.0727,.5968;.4743,-1.1031,-1.6217;-1.7628,-1.099,-1.0353;-.4839,.8526,-.7737;-1.1169,1.31,-.1122;.444,1.3102,-.7615;2.8315,-2.3632,.4209;3.2206,-.171,.9243;-3.1203,-.7929,.3104;1.7573,2.02,-.7761;2.4236,1.5495,-.2105;-2.114,1.9056,.9026;-2.5915,2.6508,.5152;2.1252,2.0205,-1.6694;-2.7769,1.181,.9958;3.5607,.7388,.762;3.6221,1.1488,1.6337;2.5206,-1.7849,1.1291;1.583,-1.6276,.9269;-3.7051,-.3244,.9279;-3.6397,-.815,1.7571; 1.0794329 0.5216626 0.4608203 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= 292 RedAO= T EigKep= 2.10D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588473041718 -783.588473042 1 7.810595095037e+02 -3.182450082475e+03 9.562198101020e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT107.300S Fri Sep 30 03:21:52 2022 -24.65600 -24.65544 -24.65168 -19.16565 -19.13748 -19.13648 -19.13536 -19.13261 -19.12661 -6.87376 -1.21214 -1.16852 -1.16685 -1.06603 -1.03085 -1.02722 -1.02085 -1.01550 -1.00656 -0.59768 -0.58726 -0.54868 -0.54632 -0.54307 -0.53987 -0.53446 -0.53112 -0.51192 -0.50309 -0.44702 -0.43469 -0.43119 -0.42683 -0.41275 -0.40566 -0.40373 -0.40238 -0.39182 -0.38345 -0.37941 -0.36682 -0.34387 -0.33503 -0.33187 -0.33034 -0.32674 -0.00534 0.01470 0.02694 0.03148 0.06512 0.07597 0.08445 0.09493 0.10558 0.12513 0.12775 0.13490 0.13874 0.14291 0.15333 0.16041 0.16328 0.16514 0.17369 0.17829 0.18801 0.19385 0.19900 0.20234 0.20635 0.21882 0.22949 0.23544 0.24230 0.24398 0.25288 0.26431 0.26896 0.27126 0.27752 0.28445 0.29098 0.29405 0.29894 0.30286 0.31337 0.32107 0.33286 0.34269 0.34839 0.35603 0.36272 0.37247 0.38344 0.38867 0.40641 0.44498 0.46921 0.47705 0.49261 0.50076 0.51206 0.51663 0.52524 0.53237 0.53412 0.55255 0.55990 0.57967 0.60429 0.61616 0.62365 0.62867 0.65906 0.66832 0.70233 0.75219 0.91867 0.93377 0.94380 0.95130 0.96034 0.97313 0.97854 0.98726 1.00037 1.00824 1.02128 1.02308 1.04100 1.07490 1.07868 1.09269 1.10131 1.10728 1.11308 1.17195 1.22432 1.24202 1.24369 1.25123 1.27138 1.28345 1.29302 1.30687 1.31680 1.32127 1.33800 1.34464 1.36073 1.36272 1.37004 1.39071 1.39962 1.40103 1.40823 1.42071 1.43881 1.45570 1.46675 1.49489 1.51605 1.51693 1.53059 1.55345 1.58441 1.60873 1.61464 1.62322 1.63551 1.65865 1.72150 1.72370 1.74392 1.76392 1.78549 1.80748 1.88738 1.95941 1.97074 1.99390 2.01004 2.01980 2.02364 2.03721 2.05851 2.09155 2.19420 2.21962 2.27613 2.28139 2.31308 2.32406 2.35118 2.36881 2.38782 2.44237 2.57341 2.59328 2.60126 2.61886 2.64230 2.68026 2.70106 2.72923 2.73604 2.77923 2.82451 2.87410 3.07794 3.08242 3.09195 3.10238 3.10995 3.12318 3.14943 3.16217 3.17739 3.20580 3.23480 3.25008 3.28973 3.29613 3.30481 3.32441 3.33277 3.46312 3.59266 3.66001 3.68715 3.70567 3.72369 3.77127 3.78851 3.79487 3.80284 3.81717 3.83011 3.84090 3.87586 3.88050 3.88101 3.88874 3.90239 3.91314 3.92790 3.94877 3.96788 4.08123 4.23526 4.25420 4.37930 4.63319 4.65212 4.97881 4.99046 4.99589 4.99872 5.00911 5.05907 5.33841 5.37550 5.37811 5.39644 5.41036 5.54558 5.61218 5.62995 5.64381 5.65756 5.65937 5.79054 6.28930 6.33122 6.34850 6.37990 6.42244 6.44111 6.51103 6.59955 6.65939 14.53185 49.85832 49.86985 49.88606 49.90349 49.92257 49.94857 66.82115 66.83131 66.84529 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 B F F F O H H H H H O H O H H H O H O H O H 0.888255 -0.391601 -0.381297 -0.419413 -0.868496 0.558451 0.606993 0.311716 0.437375 0.321822 -0.771477 0.466948 -0.747910 0.334129 0.325645 0.430199 -0.758219 0.322399 -0.666354 0.329117 -0.644190 0.315908 0.00000 0.1945 3.1852 1.4778 3.5167 -59.3506 -55.5700 -61.1872 -3.5214 -7.3685 -4.3340 -0.6480 3.1326 -2.4846 -3.5214 -7.3685 -4.3340 1.2530 0.1225 6.3929 -11.2109 10.7977 15.3320 4.8590 16.3220 -7.0842 19.8496 -2090.8345 -635.0887 -376.5151 -43.8276 -43.8013 -90.0649 3.1646 -36.2825 -18.4013 -300.7168 -284.7098 -189.1259 6.0726 -28.9446 81.9813 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-300 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.588473 RMSD=2.749e-09 Dipole=-0.7288604,-1.1629163,-0.175147 Quadrupole=-7.9424881,3.6091641,4.3333241,-1.8455802,-0.9469147,-0.1931408 PG=C01 [X(B1F3H12O6)] 0 0.9450653701 0.458600969 0.0781297708 0 -0.1478386709 0.8111525708 0.9087338376 0 1.1056897854 1.4036375642 -0.9317224408 0 2.1024582702 0.3565913728 0.8733959904 0 0.7024148963 -0.8680650133 -0.5592686723 0 0.5262679359 -1.6378037936 0.0919344173 0 0.008383393 -0.8777580399 -1.3265779323 0 -1.6696524115 3.2711571223 -0.5764667756 0 -2.7270393021 1.4156708934 -1.3825213722 0 1.9127985002 -0.6822213339 2.4958411753 0 -0.9626536461 -0.9427344913 -2.4587038656 0 -1.7157150306 -0.3112459741 -2.3196636944 0 0.2938502123 -2.7350994606 1.1504870044 0 0.7393348927 -3.5540282285 0.8971409132 0 -0.5356154603 -0.6648563832 -3.2795446827 0 0.7929292243 -2.3869514742 1.9270335111 0 -3.004796635 0.7723919476 -2.0743555665 0 -3.7722517697 0.3163542407 -1.7071432761 0 -2.1106620149 2.526296637 -0.1483240141 0 -1.3913561949 2.0085787307 0.2508717903 0 1.7362574506 -1.4350175564 3.083015091 0 1.1763779619 -1.0801437011 3.7853008782 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9451,.4586,.0781;-.1478,.8112,.9087;1.1057,1.4036,-.9317;2.1025,.3566,.8734;.7024,-.8681,-.5593;.5263,-1.6378,.0919;.0084,-.8778,-1.3266;-1.6697,3.2712,-.5765;-2.727,1.4157,-1.3825;1.9128,-.6822,2.4958;-.9627,-.9427,-2.4587;-1.7157,-.3112,-2.3197;.2939,-2.7351,1.1505;.7393,-3.554,.8971;-.5356,-.6649,-3.2795;.7929,-2.387,1.927;-3.0048,.7724,-2.0744;-3.7723,.3164,-1.7071;-2.1107,2.5263,-.1483;-1.3914,2.0086,.2509;1.7363,-1.435,3.083;1.1764,-1.0801,3.7853; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF47 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 661.5913725846 22 22 22 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) -0.0200827733 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.417263 0.000000 1.392371 2.304268 0.000000 1.407982 2.296021 2.312640 0.000000 1.491710 2.386993 2.337089 2.347857 0.000000 2.137872 2.668139 3.260977 2.659449 1.023519 0.000000 2.153238 2.805966 2.562178 3.278514 1.034668 1.690577 0.000000 3.895602 3.251670 3.363980 4.982531 4.770761 5.419107 4.537837 0.000000 4.066182 3.502509 3.859168 5.434598 4.201708 4.699121 3.570082 2.282678 0.000000 2.843116 2.999217 4.092728 1.935828 3.291392 2.935025 4.275034 6.156479 6.400855 0.000000 3.469677 3.883256 3.480687 4.710207 2.527030 3.034100 1.492931 4.668998 3.135810 5.734423 0.000000 3.663582 3.760394 3.581554 5.021960 3.042432 3.549936 2.068736 3.984278 2.209809 6.040929 0.992578 0.000000 3.431290 3.581820 4.703597 3.592547 2.564373 1.542274 3.109189 6.550789 5.724579 2.940286 4.221094 4.685655 0.000000 4.100524 4.454438 5.296924 4.141451 3.055633 2.089419 3.555508 7.386332 6.473833 3.490005 4.580100 5.185628 0.966067 0.000000 3.837779 4.457651 3.533386 5.024908 2.995649 3.666210 2.038465 4.907634 3.567861 6.272967 0.966104 1.561745 4.959748 5.236174 0.000000 3.396875 3.485663 4.758032 3.217460 2.914946 1.999980 3.671398 6.659280 6.148436 2.117488 4.939891 5.351288 0.986565 1.557440 5.642615 0.000000 4.509220 4.130682 4.312793 5.911530 4.327818 4.792731 3.515881 3.204701 0.984678 6.869159 2.694389 1.701816 5.795099 6.447187 3.100809 6.357302 0.000000 5.045841 4.497111 5.057448 6.416621 4.768973 5.052988 3.982956 3.798712 1.551240 7.140170 3.169225 2.235712 5.831861 6.489728 3.729750 6.430862 0.965299 0.000000 3.696501 2.812786 3.495568 4.847877 4.427637 4.934659 4.179261 0.965719 1.771060 5.785709 4.323188 3.594767 5.928818 6.796016 4.740124 6.072722 2.754134 3.174058 0.000000 2.809117 1.847416 2.828378 3.914504 3.649011 4.122942 3.574711 1.534940 2.191703 4.816402 4.029372 3.477707 5.113874 5.991670 4.510365 5.186647 3.088370 3.516548 0.972003 0.000000 3.638834 3.650013 4.957186 2.868167 3.828380 3.232918 4.768710 6.865866 6.927370 0.970898 6.183616 6.509064 2.739602 3.203452 6.799759 1.769842 7.344979 7.507103 6.397840 5.446224 0.000000 4.020492 3.688521 5.331461 3.376540 4.375489 3.791383 5.247521 6.786658 6.940616 1.537324 6.601661 6.798970 3.234189 3.827869 7.281169 2.303896 7.433013 7.523702 6.267731 5.350295 0.965715 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4722,-.6378,-.7126;-.148,-1.0727,.5968;.4743,-1.1031,-1.6217;-1.7628,-1.099,-1.0353;-.4839,.8526,-.7737;-1.1169,1.31,-.1122;.444,1.3102,-.7615;2.8315,-2.3632,.4209;3.2206,-.171,.9243;-3.1203,-.7929,.3104;1.7573,2.02,-.7761;2.4236,1.5495,-.2105;-2.114,1.9056,.9026;-2.5915,2.6508,.5152;2.1252,2.0205,-1.6694;-2.7769,1.181,.9958;3.5607,.7388,.762;3.6221,1.1488,1.6337;2.5206,-1.7849,1.1291;1.583,-1.6276,.9269;-3.7051,-.3244,.9279;-3.6397,-.815,1.7571; 1.0794329 0.5216626 0.4608203 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= 292 RedAO= T EigKep= 2.10D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588473041718 -783.588473042 1 7.810595095037e+02 -3.182450082475e+03 9.562198101020e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. 1 Singlet-A 7.9049 156.85 0.0470 0.000 45 47 0.22298 46 47 0.60787 46 48 0.22677 -783.297974027 2 Singlet-A 7.9619 155.72 0.0823 0.000 45 47 0.60566 45 48 0.21385 46 47 -0.22302 3 Singlet-A 8.0152 154.69 0.0610 0.000 43 47 0.10283 43 48 -0.11043 44 47 0.60671 44 48 -0.30592 4 Singlet-A 8.1235 152.62 0.0689 0.000 42 48 0.13897 43 47 0.65074 43 49 0.11943 44 47 -0.14488 5 Singlet-A 8.3425 148.62 0.0623 0.000 42 47 0.63158 42 49 0.12473 43 48 0.24569 6 Singlet-A 8.6749 142.92 0.0088 0.000 45 48 0.13086 46 47 -0.26362 46 48 0.62131 7 Singlet-A 8.7337 141.96 0.0118 0.000 43 47 0.14052 44 47 0.31428 44 48 0.59665 8 Singlet-A 8.7451 141.78 0.0207 0.000 45 47 -0.26029 45 48 0.60407 45 49 -0.10744 46 48 -0.12724 46 49 -0.11322 9 Singlet-A 8.8262 140.47 0.0024 0.000 41 47 -0.27848 42 47 -0.26618 43 48 0.56151 44 48 -0.10762 10 Singlet-A 8.9714 138.20 0.0080 0.000 41 47 0.17099 42 48 -0.13781 43 48 0.12099 45 48 0.16647 45 49 0.18448 46 49 0.58072 11 Singlet-A 8.9923 137.88 0.0156 0.000 41 47 0.44782 42 48 -0.31884 43 47 0.11507 43 48 0.15332 43 49 -0.19069 44 49 0.11629 45 49 -0.13979 46 49 -0.22582 12 Singlet-A 9.0156 137.52 0.0046 0.000 41 47 0.41106 42 48 0.35218 43 47 -0.13896 43 48 0.19472 43 49 0.21036 44 49 -0.25916 13 Singlet-A 9.0349 137.23 0.0090 0.000 45 49 0.60793 45 51 0.10139 46 49 -0.25768 14 Singlet-A 9.0901 136.39 0.0066 0.000 46 48 0.14830 46 50 0.63930 46 51 -0.11116 46 52 0.13714 15 Singlet-A 9.1184 135.97 0.0009 0.000 42 48 0.38576 44 49 0.55954 16 Singlet-A 9.1612 135.34 0.0116 0.000 42 48 -0.23562 43 49 0.58212 43 50 0.12037 44 49 0.23893 17 Singlet-A 9.2047 134.70 0.0072 0.000 45 50 0.68346 18 Singlet-A 9.2579 133.92 0.0065 0.000 42 49 -0.12051 44 50 0.65949 19 Singlet-A 9.3088 133.19 0.0050 0.000 40 47 -0.15153 42 49 0.33905 43 49 -0.11559 43 50 0.53218 44 50 0.14788 20 Singlet-A 9.3160 133.09 0.0101 0.000 40 47 0.65303 42 49 0.10735 44 50 0.12145 PT4644.900S Fri Sep 30 03:31:33 2022 -24.65600 -24.65544 -24.65168 -19.16565 -19.13748 -19.13648 -19.13536 -19.13261 -19.12661 -6.87376 -1.21214 -1.16852 -1.16685 -1.06603 -1.03085 -1.02722 -1.02085 -1.01550 -1.00656 -0.59768 -0.58726 -0.54868 -0.54632 -0.54307 -0.53987 -0.53446 -0.53112 -0.51192 -0.50309 -0.44702 -0.43469 -0.43119 -0.42683 -0.41275 -0.40566 -0.40373 -0.40238 -0.39182 -0.38345 -0.37941 -0.36682 -0.34387 -0.33503 -0.33187 -0.33034 -0.32674 -0.00534 0.01470 0.02694 0.03148 0.06512 0.07597 0.08445 0.09493 0.10558 0.12513 0.12775 0.13490 0.13874 0.14291 0.15333 0.16041 0.16328 0.16514 0.17369 0.17829 0.18801 0.19385 0.19900 0.20234 0.20635 0.21882 0.22949 0.23544 0.24230 0.24398 0.25288 0.26431 0.26896 0.27126 0.27752 0.28445 0.29098 0.29405 0.29894 0.30286 0.31337 0.32107 0.33286 0.34269 0.34839 0.35603 0.36272 0.37247 0.38344 0.38867 0.40641 0.44498 0.46921 0.47705 0.49261 0.50076 0.51206 0.51663 0.52524 0.53237 0.53412 0.55255 0.55990 0.57967 0.60429 0.61616 0.62365 0.62867 0.65906 0.66832 0.70233 0.75219 0.91867 0.93377 0.94380 0.95130 0.96034 0.97313 0.97854 0.98726 1.00037 1.00824 1.02128 1.02308 1.04100 1.07490 1.07868 1.09269 1.10131 1.10728 1.11308 1.17195 1.22432 1.24202 1.24369 1.25123 1.27138 1.28345 1.29302 1.30687 1.31680 1.32127 1.33800 1.34464 1.36073 1.36272 1.37004 1.39071 1.39962 1.40103 1.40823 1.42071 1.43881 1.45570 1.46675 1.49489 1.51605 1.51693 1.53059 1.55345 1.58441 1.60873 1.61464 1.62322 1.63551 1.65865 1.72150 1.72370 1.74392 1.76392 1.78549 1.80748 1.88738 1.95941 1.97074 1.99390 2.01004 2.01980 2.02364 2.03721 2.05851 2.09155 2.19420 2.21962 2.27613 2.28139 2.31308 2.32406 2.35118 2.36881 2.38782 2.44237 2.57341 2.59328 2.60126 2.61886 2.64230 2.68026 2.70106 2.72923 2.73604 2.77923 2.82451 2.87410 3.07794 3.08242 3.09195 3.10238 3.10995 3.12318 3.14943 3.16217 3.17739 3.20580 3.23480 3.25008 3.28973 3.29613 3.30481 3.32441 3.33277 3.46312 3.59266 3.66001 3.68715 3.70567 3.72369 3.77127 3.78851 3.79487 3.80284 3.81717 3.83011 3.84090 3.87586 3.88050 3.88101 3.88874 3.90239 3.91314 3.92790 3.94877 3.96788 4.08123 4.23526 4.25420 4.37930 4.63319 4.65212 4.97881 4.99046 4.99589 4.99872 5.00911 5.05907 5.33841 5.37550 5.37811 5.39644 5.41036 5.54558 5.61218 5.62995 5.64381 5.65756 5.65937 5.79054 6.28930 6.33122 6.34850 6.37990 6.42244 6.44111 6.51103 6.59955 6.65939 14.53185 49.85832 49.86985 49.88606 49.90349 49.92257 49.94857 66.82115 66.83131 66.84529 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 B F F F O H H H H H O H O H H H O H O H O H 0.888255 -0.391601 -0.381297 -0.419413 -0.868496 0.558451 0.606993 0.311716 0.437375 0.321822 -0.771477 0.466948 -0.747910 0.334129 0.325645 0.430199 -0.758219 0.322399 -0.666354 0.329117 -0.644190 0.315908 -0.00000 0.1945 3.1852 1.4778 3.5167 -59.3506 -55.5700 -61.1872 -3.5214 -7.3685 -4.3340 -0.6480 3.1326 -2.4846 -3.5214 -7.3685 -4.3340 1.2530 0.1225 6.3929 -11.2109 10.7977 15.3320 4.8590 16.3220 -7.0842 19.8496 -2090.8345 -635.0887 -376.5151 -43.8276 -43.8013 -90.0649 3.1646 -36.2825 -18.4013 -300.7168 -284.7098 -189.1259 6.0726 -28.9446 81.9813 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-300 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.588473 RMSD=2.749e-09 PG=C01 [X(B1F3H12O6)] 0 0.9450653701 0.458600969 0.0781297708 0 -0.1478386709 0.8111525708 0.9087338376 0 1.1056897854 1.4036375642 -0.9317224408 0 2.1024582702 0.3565913728 0.8733959904 0 0.7024148963 -0.8680650133 -0.5592686723 0 0.5262679359 -1.6378037936 0.0919344173 0 0.008383393 -0.8777580399 -1.3265779323 0 -1.6696524115 3.2711571223 -0.5764667756 0 -2.7270393021 1.4156708934 -1.3825213722 0 1.9127985002 -0.6822213339 2.4958411753 0 -0.9626536461 -0.9427344913 -2.4587038656 0 -1.7157150306 -0.3112459741 -2.3196636944 0 0.2938502123 -2.7350994606 1.1504870044 0 0.7393348927 -3.5540282285 0.8971409132 0 -0.5356154603 -0.6648563832 -3.2795446827 0 0.7929292243 -2.3869514742 1.9270335111 0 -3.004796635 0.7723919476 -2.0743555665 0 -3.7722517697 0.3163542407 -1.7071432761 0 -2.1106620149 2.526296637 -0.1483240141 0 -1.3913561949 2.0085787307 0.2508717903 0 1.7362574506 -1.4350175564 3.083015091 0 1.1763779619 -1.0801437011 3.7853008782 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.9451,.4586,.0781;-.1478,.8112,.9087;1.1057,1.4036,-.9317;2.1025,.3566,.8734;.7024,-.8681,-.5593;.5263,-1.6378,.0919;.0084,-.8778,-1.3266;-1.6697,3.2712,-.5765;-2.727,1.4157,-1.3825;1.9128,-.6822,2.4958;-.9627,-.9427,-2.4587;-1.7157,-.3112,-2.3197;.2939,-2.7351,1.1505;.7393,-3.554,.8971;-.5356,-.6649,-3.2795;.7929,-2.387,1.927;-3.0048,.7724,-2.0744;-3.7723,.3164,-1.7071;-2.1107,2.5263,-.1483;-1.3914,2.0086,.2509;1.7363,-1.435,3.083;1.1764,-1.0801,3.7853; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF47 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 661.5913725846 22 22 22 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) -0.0200827733 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.417263 0.000000 1.392371 2.304268 0.000000 1.407982 2.296021 2.312640 0.000000 1.491710 2.386993 2.337089 2.347857 0.000000 2.137872 2.668139 3.260977 2.659449 1.023519 0.000000 2.153238 2.805966 2.562178 3.278514 1.034668 1.690577 0.000000 3.895602 3.251670 3.363980 4.982531 4.770761 5.419107 4.537837 0.000000 4.066182 3.502509 3.859168 5.434598 4.201708 4.699121 3.570082 2.282678 0.000000 2.843116 2.999217 4.092728 1.935828 3.291392 2.935025 4.275034 6.156479 6.400855 0.000000 3.469677 3.883256 3.480687 4.710207 2.527030 3.034100 1.492931 4.668998 3.135810 5.734423 0.000000 3.663582 3.760394 3.581554 5.021960 3.042432 3.549936 2.068736 3.984278 2.209809 6.040929 0.992578 0.000000 3.431290 3.581820 4.703597 3.592547 2.564373 1.542274 3.109189 6.550789 5.724579 2.940286 4.221094 4.685655 0.000000 4.100524 4.454438 5.296924 4.141451 3.055633 2.089419 3.555508 7.386332 6.473833 3.490005 4.580100 5.185628 0.966067 0.000000 3.837779 4.457651 3.533386 5.024908 2.995649 3.666210 2.038465 4.907634 3.567861 6.272967 0.966104 1.561745 4.959748 5.236174 0.000000 3.396875 3.485663 4.758032 3.217460 2.914946 1.999980 3.671398 6.659280 6.148436 2.117488 4.939891 5.351288 0.986565 1.557440 5.642615 0.000000 4.509220 4.130682 4.312793 5.911530 4.327818 4.792731 3.515881 3.204701 0.984678 6.869159 2.694389 1.701816 5.795099 6.447187 3.100809 6.357302 0.000000 5.045841 4.497111 5.057448 6.416621 4.768973 5.052988 3.982956 3.798712 1.551240 7.140170 3.169225 2.235712 5.831861 6.489728 3.729750 6.430862 0.965299 0.000000 3.696501 2.812786 3.495568 4.847877 4.427637 4.934659 4.179261 0.965719 1.771060 5.785709 4.323188 3.594767 5.928818 6.796016 4.740124 6.072722 2.754134 3.174058 0.000000 2.809117 1.847416 2.828378 3.914504 3.649011 4.122942 3.574711 1.534940 2.191703 4.816402 4.029372 3.477707 5.113874 5.991670 4.510365 5.186647 3.088370 3.516548 0.972003 0.000000 3.638834 3.650013 4.957186 2.868167 3.828380 3.232918 4.768710 6.865866 6.927370 0.970898 6.183616 6.509064 2.739602 3.203452 6.799759 1.769842 7.344979 7.507103 6.397840 5.446224 0.000000 4.020492 3.688521 5.331461 3.376540 4.375489 3.791383 5.247521 6.786658 6.940616 1.537324 6.601661 6.798970 3.234189 3.827869 7.281169 2.303896 7.433013 7.523702 6.267731 5.350295 0.965715 0.000000 BF3H12O6 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 0 163.80260959999998 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/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4722,-.6378,-.7126;-.148,-1.0727,.5968;.4743,-1.1031,-1.6217;-1.7628,-1.099,-1.0353;-.4839,.8526,-.7737;-1.1169,1.31,-.1122;.444,1.3102,-.7615;2.8315,-2.3632,.4209;3.2206,-.171,.9243;-3.1203,-.7929,.3104;1.7573,2.02,-.7761;2.4236,1.5495,-.2105;-2.114,1.9056,.9026;-2.5915,2.6508,.5152;2.1252,2.0205,-1.6694;-2.7769,1.181,.9958;3.5607,.7388,.762;3.6221,1.1488,1.6337;2.5206,-1.7849,1.1291;1.583,-1.6276,.9269;-3.7051,-.3244,.9279;-3.6397,-.815,1.7571; 1.0794329 0.5216626 0.4608203 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= 498 RedAO= T EigKep= 4.84D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 551 551 551 551 551 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.593107548996 -783.627124430497 -0.034016881500 -783.627284864483 -0.000160433986 -783.627443160705 -0.000158296222 -783.627452560413 -0.000009399708 -783.627453379255 -0.000000818842 -783.627453410184 -0.000000030929 -783.627453419431 -0.000000009247 -783.627453419457 -0.000000000025 -783.627453419507 -0.000000000050 -783.627453420 10 7.809518813370e+02 -3.182676845119e+03 9.565152205345e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT2307.300S Fri Sep 30 03:36:22 2022 -24.65399 -24.65331 -24.64949 -19.16358 -19.13710 -19.13608 -19.13503 -19.13230 -19.12634 -6.86312 -1.20809 -1.16522 -1.16355 -1.06377 -1.02970 -1.02601 -1.01963 -1.01419 -1.00542 -0.59417 -0.58497 -0.54695 -0.54423 -0.54187 -0.53830 -0.53323 -0.52887 -0.50899 -0.50019 -0.44628 -0.43356 -0.43015 -0.42622 -0.41211 -0.40509 -0.40304 -0.40175 -0.39130 -0.38322 -0.37875 -0.36638 -0.34383 -0.33501 -0.33207 -0.33048 -0.32701 -0.00573 0.01400 0.02578 0.03100 0.06256 0.07380 0.08315 0.09218 0.10217 0.12279 0.12548 0.13267 0.13603 0.14065 0.15184 0.15708 0.16181 0.16259 0.16857 0.17585 0.18545 0.19195 0.19582 0.19781 0.20346 0.21471 0.22224 0.22633 0.23382 0.23693 0.24812 0.25648 0.25908 0.26223 0.26980 0.27496 0.28021 0.28550 0.28653 0.29243 0.30508 0.30813 0.31830 0.32639 0.33905 0.34595 0.34851 0.36804 0.37366 0.37385 0.38738 0.41299 0.42075 0.43378 0.44360 0.45417 0.47715 0.48496 0.48921 0.49749 0.50033 0.51308 0.53111 0.53236 0.54269 0.54514 0.55717 0.57011 0.58367 0.58569 0.59491 0.63052 0.63089 0.63358 0.65013 0.66902 0.67727 0.68557 0.69317 0.70230 0.71333 0.71987 0.73553 0.74275 0.76885 0.78329 0.79388 0.80389 0.81138 0.81799 0.82615 0.83403 0.83872 0.85020 0.86059 0.88340 0.90077 0.90946 0.93266 0.93916 0.94794 0.95018 0.96539 0.97011 0.98111 0.99397 1.00763 1.01661 1.01938 1.03160 1.03599 1.05117 1.05551 1.06465 1.07948 1.08410 1.09536 1.10354 1.10564 1.12203 1.13589 1.15394 1.15580 1.16611 1.16857 1.17660 1.18707 1.19613 1.21153 1.21605 1.23436 1.23823 1.25540 1.26103 1.26428 1.27911 1.28853 1.29582 1.31291 1.31743 1.32094 1.33520 1.34146 1.34912 1.36406 1.38151 1.38927 1.40014 1.40606 1.42216 1.43243 1.44146 1.46874 1.47314 1.49117 1.51429 1.52581 1.53743 1.54978 1.56278 1.57055 1.57891 1.58665 1.59451 1.60349 1.61022 1.62986 1.64376 1.65970 1.66752 1.68778 1.69305 1.70836 1.71927 1.75560 1.75758 1.77477 1.80184 1.82253 1.83554 1.85144 1.89947 1.91970 1.93266 1.98665 2.02050 2.02491 2.09755 2.13592 2.15527 2.18538 2.23643 2.25117 2.25748 2.27594 2.29816 2.30832 2.35989 2.40952 2.50659 2.57532 2.62494 2.64536 2.67671 2.68966 2.72037 2.72846 2.76820 2.77605 2.79626 2.80435 2.81106 2.81382 2.83552 2.85233 2.87473 2.96702 3.05434 3.11240 3.13881 3.14365 3.16052 3.16652 3.18954 3.20040 3.24045 3.25150 3.27495 3.28854 3.29985 3.32515 3.35148 3.35854 3.37971 3.39268 3.40160 3.41999 3.43979 3.44945 3.45310 3.46988 3.49076 3.50157 3.51852 3.53254 3.54189 3.58204 3.61969 3.66509 3.69158 3.71109 3.74367 3.77702 3.79424 3.79823 3.84542 3.99542 4.01695 4.02372 4.02807 4.03171 4.03924 4.12378 4.15384 4.19028 4.19769 4.24330 4.25604 4.27477 4.28236 4.29093 4.29463 4.31132 4.32513 4.40368 4.60209 4.61714 4.62310 4.63062 4.63732 4.63905 4.66907 4.67586 4.67785 4.70649 4.71598 4.72582 4.73850 4.77040 4.78696 4.81036 4.82757 4.84250 4.84703 4.85864 4.88925 4.90807 4.93506 4.95191 4.97248 4.98476 5.02005 5.03753 5.04748 5.06107 5.07525 5.08649 5.09936 5.11379 5.13571 5.14947 5.15861 5.16374 5.18248 5.19606 5.22093 5.24773 5.26486 5.28583 5.28859 5.29929 5.30797 5.32669 5.35126 5.36406 5.36875 5.41103 5.41744 5.43279 5.44198 5.45031 5.47860 5.48586 5.49763 5.55799 5.56748 5.57949 5.59410 5.59635 5.61214 5.64024 5.64833 5.68457 5.69712 5.70699 5.72517 5.75016 5.76105 5.79355 5.80342 5.80761 5.86398 5.90846 5.94456 6.08149 6.42108 6.43802 6.47440 6.50676 6.52990 6.58311 6.63940 6.64382 6.64644 6.65617 6.68819 6.71216 6.73428 6.74260 6.75094 6.80147 6.85984 6.89751 6.91669 6.94176 6.95015 6.95159 6.96669 6.98827 7.00204 7.00562 7.02001 7.04289 7.05710 7.08669 7.10137 7.13475 7.17578 7.22849 7.34605 7.36767 7.40042 7.43067 7.45097 7.64805 8.04342 8.05294 14.35883 14.37784 14.38056 14.38692 14.39487 14.40391 14.40747 14.40958 14.41820 14.43211 14.43643 14.43882 14.44613 14.45310 14.45588 14.46562 14.48031 14.60017 14.66056 14.66575 14.66934 14.67589 14.67822 14.77857 14.93304 15.03782 15.04627 15.05994 15.07514 15.07992 16.00361 19.32297 19.33832 19.35261 19.36245 19.37774 19.38608 19.39675 19.42503 19.44547 19.46074 19.51060 19.54066 19.57871 19.60952 19.61545 49.99718 50.00469 50.01911 50.02414 50.02853 50.11483 66.98084 67.05948 67.06765 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 B F F F O H H H H H O H O H H H O H O H O H 1.239812 -0.444258 -0.478008 -0.429150 -1.185603 0.658188 0.713138 0.290828 0.501955 0.366914 -0.827835 0.531752 -0.813803 0.303916 0.297442 0.497283 -0.809152 0.300735 -0.706943 0.381212 -0.676233 0.287810 -0.00000 0.2044 3.3177 1.5343 3.6610 -58.2365 -55.2134 -60.6822 -3.5301 -7.1895 -4.2858 -0.1925 2.8306 -2.6381 -3.5301 -7.1895 -4.2858 0.9353 1.3608 6.6751 -10.3279 11.1357 15.5764 4.9228 15.9745 -6.7102 18.9669 -2056.1177 -632.4174 -374.2559 -44.4042 -43.9116 -88.7808 3.3693 -35.0232 -18.7168 -300.7549 -283.4026 -187.3662 5.3261 -27.5538 79.9531 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-300 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF47water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6274534 RMSD=2.705e-09 Dipole=-0.7582082,-1.2107119,-0.1841731 Quadrupole=-7.7398124,3.4896145,4.2501979,-1.9998493,-0.7611154,-0.3297999 PG=C01 [X(B1F3H12O6)] 0 0.9450653701 0.458600969 0.0781297708 0 -0.1478386709 0.8111525708 0.9087338376 0 1.1056897854 1.4036375642 -0.9317224408 0 2.1024582702 0.3565913728 0.8733959904 0 0.7024148963 -0.8680650133 -0.5592686723 0 0.5262679359 -1.6378037936 0.0919344173 0 0.008383393 -0.8777580399 -1.3265779323 0 -1.6696524115 3.2711571223 -0.5764667756 0 -2.7270393021 1.4156708934 -1.3825213722 0 1.9127985002 -0.6822213339 2.4958411753 0 -0.9626536461 -0.9427344913 -2.4587038656 0 -1.7157150306 -0.3112459741 -2.3196636944 0 0.2938502123 -2.7350994606 1.1504870044 0 0.7393348927 -3.5540282285 0.8971409132 0 -0.5356154603 -0.6648563832 -3.2795446827 0 0.7929292243 -2.3869514742 1.9270335111 0 -3.004796635 0.7723919476 -2.0743555665 0 -3.7722517697 0.3163542407 -1.7071432761 0 -2.1106620149 2.526296637 -0.1483240141 0 -1.3913561949 2.0085787307 0.2508717903 0 1.7362574506 -1.4350175564 3.083015091 0 1.1763779619 -1.0801437011 3.7853008782