Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF27 gas EM64L-G16RevC.01 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 1 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2017,-.4757,-.3977;-.6318,.3556,-1.2014;1.016,.2996,.3899;-.6088,-1.3226,.3475;1.0622,-1.2827,-1.3138;-1.9545,.9012,-.656;2.2445,-1.2647,-1.2866;3.3338,.2023,1.4096;-2.5719,3.6063,1.7873;-4.0128,-1.2679,1.3091;3.4417,-1.2502,-1.2311;3.846,-.7514,-1.9501;-2.8119,1.1539,-.2044;-2.7329,2.0673,.2372;3.7564,-.8615,-.35;-3.0577,.4123,.4725;-2.5938,3.4542,.8387;-3.0683,4.1902,.4422;4.1043,-.1966,.9935;4.5649,-.7006,1.6697;-3.2671,-.6756,1.445;-2.4703,-1.2206,1.4609;.6809,-2.1073,-1.6325; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141290/Gau-15596.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141290/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/ga #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF27 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4254 1.3727 1.389 1.4936 1.5312 1.1827 0.9628 1.0015 1.1986 0.9622 0.961 0.962 0.9639 1.0131 1.0176 1.0337 1.5181 1.5389 1.4742 0.9613 0.9609 0.9655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.9374 108.4734 107.8255 112.5026 108.3769 109.62 120.8049 123.6144 115.9508 114.6148 112.9982 110.8041 108.6539 110.8395 108.5359 112.2236 122.5334 107.2929 119.3892 112.0566 107.2728 119.7439 118.1147 107.1259 108.0745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 8 3 1 1 22 8 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.9418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.9103 179.7329 174.7399 174.5694 179.3673 179.145 177.4173 181.938 178.507 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -85.1862 38.21 156.8498 121.919 -86.4684 2.955 154.5676 -120.1773 31.4352 93.692 -27.9755 -105.1574 17.0508 103.5305 -134.2613 -11.0963 115.189 111.9633 -121.7514 -110.7354 108.7965 11.1674 -129.3007 -111.854 9.1925 127.103 -111.8505 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 308 A 298 A 464 308 654.4896982631 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.47D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 53 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00038 0.00074 0.00206 0.00218 0.00259 0.00336 0.00619 0.00891 0.01132 0.01412 0.01561 0.01799 0.01851 0.02246 0.02433 0.02770 0.02906 0.03144 0.03428 0.04070 0.04589 0.05677 0.06103 0.06715 0.07640 0.08043 0.08934 0.10730 0.11120 0.11447 0.11712 0.11821 0.13280 0.13784 0.14462 0.15201 0.15669 0.15811 0.16105 0.16378 0.17368 0.20608 0.23954 0.27596 0.31503 0.39695 0.40121 0.43378 0.44150 0.44952 0.47103 0.48181 0.54560 0.54709 0.54858 0.55067 0.55223 0.55228 0.55511 0.56053 0.64483 1.07138 -1.47552926e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.68324 2.61336 2.64742 2.84841 3.05960 2.12898 1.82315 1.87475 2.42736 1.82710 1.82085 1.82114 1.82204 1.89343 1.91109 1.96322 2.93243 3.03966 2.77707 1.82162 1.81946 1.83618 1.91752 1.91445 1.87971 1.96535 1.91145 1.87297 2.21849 2.08274 1.99109 1.97759 2.04278 1.93646 1.90765 1.95820 1.88280 1.98024 2.23119 1.88213 2.16985 1.91515 1.88602 2.23431 2.17059 1.89602 1.91089 2.89885 3.10163 3.19888 2.91598 2.97128 3.13842 3.11233 3.11854 3.15496 3.12038 -1.76859 0.40071 2.43377 1.69850 -2.16846 -0.38619 2.03003 -2.52467 -0.10845 2.08113 -0.05736 -1.89811 0.30794 1.98601 -2.09113 0.01544 2.32064 2.23963 -1.73836 -1.20762 1.95037 0.95944 -2.16575 -2.44691 -0.18489 1.70112 -2.32004 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00001 -0.00005 0.00001 0.00006 0.00000 0.00000 -0.00008 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00004 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00004 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00009 0.00000 0.00004 -0.00006 -0.00002 -0.00001 -0.00005 0.00000 0.00006 -0.00001 -0.00003 -0.00002 0.00002 0.00048 0.00044 0.00046 -0.00008 -0.00001 -0.00007 -0.00000 -0.00006 0.00000 -0.00041 -0.00043 0.00002 0.00005 -0.00003 -0.00000 -0.00001 0.00005 0.00001 0.00006 -0.00029 0.00015 -0.00029 0.00015 0.00021 0.00017 0.00020 0.00016 -0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00005 0.00001 0.00000 0.00002 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00000 0.00003 -0.00004 0.00000 -0.00003 0.00005 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00003 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 -0.00005 -0.00000 -0.00003 -0.00001 -0.00003 -0.00003 -0.00004 -0.00008 -0.00009 0.00016 0.00002 0.00019 0.00005 0.00012 0.00004 0.00008 -0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00006 -0.00000 -0.00000 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00003 -0.00005 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00000 0.00002 0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00005 -0.00012 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00004 0.00001 0.00005 0.00000 -0.00004 -0.00005 0.00003 0.00050 0.00047 0.00049 -0.00008 -0.00003 -0.00008 -0.00003 -0.00008 -0.00002 -0.00041 -0.00048 0.00002 0.00002 -0.00003 -0.00004 -0.00004 0.00000 -0.00007 -0.00003 -0.00013 0.00017 -0.00009 0.00020 0.00033 0.00020 0.00028 0.00016 2.68324 2.61337 2.64745 2.84838 3.05961 2.12904 1.82315 1.87475 2.42729 1.82710 1.82085 1.82115 1.82204 1.89343 1.91108 1.96324 2.93247 3.03962 2.77702 1.82162 1.81947 1.83619 1.91751 1.91444 1.87972 1.96534 1.91146 1.87297 2.21850 2.08275 1.99111 1.97760 2.04274 1.93646 1.90767 1.95822 1.88279 1.98028 2.23118 1.88211 2.16987 1.91515 1.88603 2.23435 2.17046 1.89602 1.91090 2.89884 3.10163 3.19887 2.91594 2.97129 3.13847 3.11234 3.11850 3.15491 3.12040 -1.76809 0.40118 2.43426 1.69842 -2.16849 -0.38627 2.03000 -2.52475 -0.10848 2.08072 -0.05784 -1.89809 0.30796 1.98597 -2.09116 0.01540 2.32064 2.23956 -1.73839 -1.20775 1.95054 0.95935 -2.16555 -2.44658 -0.18469 1.70140 -2.31989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001352 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.659269e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4199 1.3829 1.401 1.5073 1.6191 1.1266 0.9648 0.9921 1.2845 0.9669 0.9636 0.9637 0.9642 1.002 1.0113 1.0389 1.5518 1.6085 1.4696 0.964 0.9628 0.9717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.8659 109.6898 107.6994 112.6065 109.518 107.313 127.1101 119.3323 114.0812 113.3073 117.0426 110.9508 109.3001 112.1964 107.8767 113.4594 127.8376 107.8379 124.3233 109.7302 108.0612 128.0163 124.3655 108.6338 109.4858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 5 13 11 13 2 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 22 8 3 1 1 22 8 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 166.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.7103 183.2826 167.0733 170.2421 179.8185 178.3236 178.6789 180.7657 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 -101.3325 22.9591 139.445 97.3171 -124.2437 -22.1269 116.3122 -144.6531 -6.2139 119.2401 -3.2865 -108.7537 17.6435 113.7899 -119.8128 0.8848 132.9626 128.3214 -99.6008 -69.1918 111.7478 54.9721 -124.0884 -140.1976 -10.5935 97.4672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0192237147 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2017,-.4757,-.3976;-.6318,.3556,-1.2014;1.0161,.2996,.3899;-.6088,-1.3226,.3475;1.0622,-1.2826,-1.3138;-1.9545,.9012,-.656;2.2445,-1.2647,-1.2866;3.3338,.2022,1.4095;-2.5719,3.6063,1.7874;-4.0128,-1.2679,1.3091;3.4417,-1.2502,-1.2311;3.846,-.7514,-1.9501;-2.8119,1.1539,-.2044;-2.7329,2.0673,.2372;3.7564,-.8615,-.35;-3.0577,.4123,.4725;-2.5937,3.4542,.8388;-3.0683,4.1902,.4422;4.1043,-.1966,.9935;4.5649,-.7006,1.6697;-3.2671,-.6756,1.445;-2.4703,-1.2206,1.4609;.6809,-2.1073,-1.6325; 0.000000 1.425396 0.000000 1.372739 2.291419 0.000000 1.389019 2.283823 2.296371 0.000000 1.493640 2.359277 2.325554 2.356612 0.000000 2.571326 1.531186 3.206217 2.786253 3.781826 0.000000 2.363408 3.302366 2.601315 3.288570 1.182713 4.766545 0.000000 3.679034 4.750378 2.533981 4.358522 3.844661 5.720203 3.256961 0.000000 5.397193 4.823214 5.075474 5.497350 6.835614 3.697142 7.508230 6.826968 0.000000 4.615470 4.513242 5.347062 3.537639 5.712720 3.578198 6.774282 7.492881 5.105166 0.000000 3.433940 4.378663 3.303535 4.347814 2.381130 5.837611 1.198582 3.015683 8.298192 7.875404 0.000000 3.970730 4.672959 3.819509 5.044781 2.904554 6.168545 1.807882 3.529699 8.610888 8.523433 0.963888 0.000000 3.431437 2.526677 3.966863 3.360263 4.709172 1.001511 5.708573 6.424915 3.168372 3.098087 6.777986 7.141776 0.000000 3.934693 3.068248 4.147589 4.001931 5.294406 1.662446 6.180506 6.454229 2.190229 3.729734 7.161511 7.484057 1.017627 0.000000 3.575857 4.632729 3.066784 4.444515 2.892180 5.984529 1.823622 2.099120 8.035982 7.954727 1.013121 1.606297 6.872064 7.143768 0.000000 3.488534 2.947929 4.076188 3.003852 4.799779 1.652201 5.832717 6.463268 3.487992 2.106023 6.921633 7.408418 1.033697 1.702884 6.980807 0.000000 4.978680 4.196737 4.814924 5.196067 6.359025 3.026693 7.084752 6.785028 0.960963 4.953115 7.927304 8.181378 2.535138 1.518082 7.769344 3.098753 0.000000 5.759239 4.831351 5.641044 6.037307 7.077906 3.642011 7.808361 7.604363 1.548172 5.606666 8.647421 8.828932 3.114919 2.158959 8.527825 3.777982 0.961338 0.000000 4.152516 5.249098 3.185587 4.888588 3.969564 6.374556 3.130301 0.962228 7.724257 8.193556 2.549139 3.006515 7.147903 7.241848 1.538921 7.206759 7.629959 8.425821 0.000000 4.833389 6.030256 3.902887 5.376026 4.637749 7.104693 3.800318 1.548673 8.336469 8.603937 3.158887 3.690835 7.833765 7.935387 2.181522 7.795914 8.318569 9.148340 0.960942 0.000000 3.932942 3.874487 4.517683 2.947848 5.169372 2.936631 6.179504 6.659061 4.351422 0.961982 7.245658 7.882140 2.504989 3.044299 7.251612 1.474222 4.228020 4.972040 7.400719 7.835199 0.000000 3.338976 3.598936 3.951271 2.171480 4.492364 3.041335 5.457088 5.976125 4.838982 1.550682 6.496097 7.193752 2.920342 3.518079 6.494596 1.997182 4.717646 5.538262 6.670244 7.057412 0.965502 0.000000 2.101574 2.823969 3.161583 2.489853 0.962821 4.116974 1.809542 4.650370 7.410865 5.602487 2.918532 3.457906 4.987421 5.707627 3.557453 4.975626 6.910885 7.617019 4.718753 5.288574 5.206478 4.503922 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.4549,-.4797,-.2411;-.4877,-.2226,-1.2789;.8322,.6998,.3513;-.1152,-1.3691,.6608;1.662,-1.1013,-.8635;-1.9811,-.0919,-.9672;2.7497,-.6441,-.7819;2.8706,1.6995,1.4766;-3.8322,2.681,.6306;-3.433,-2.3502,1.3983;3.8484,-.1778,-.6714;4.1567,.2545,-1.4759;-2.9288,-.0755,-.6436;-3.2317,.8782,-.4585;3.8806,.4911,.0887;-3.0008,-.678,.1932;-3.6638,2.3174,-.2428;-4.2992,2.7145,-.8451;3.7825,1.5278,1.2219;4.2852,1.399,2.0307;-2.963,-1.511,1.409;-2.0389,-1.7053,1.6103;1.6361,-2.058,-.9695; 1.2509095 0.3867136 0.3540261 -24.78330 -24.77358 -24.76787 -19.32807 -19.30513 -19.30399 -19.30060 -19.29074 -19.28728 -6.99342 -1.33785 -1.29420 -1.28893 -1.23474 -1.21167 -1.19578 -1.18811 -1.18012 -1.16863 -0.74923 -0.74215 -0.73048 -0.71980 -0.71671 -0.71567 -0.70852 -0.69756 -0.66580 -0.64155 -0.63130 -0.59999 -0.58729 -0.56598 -0.55609 -0.55121 -0.54727 -0.53523 -0.52701 -0.52434 -0.51434 -0.50100 -0.49993 -0.49810 -0.49377 -0.48191 -0.48095 -0.13412 -0.12407 -0.10909 -0.09623 -0.07439 -0.05979 -0.05163 -0.03404 -0.02819 -0.02243 -0.00969 -0.00429 0.00082 0.00963 0.01413 0.02539 0.02889 0.03969 0.04758 0.05244 0.05515 0.06157 0.06847 0.07485 0.07935 0.08162 0.08459 0.08914 0.10082 0.10324 0.12150 0.12358 0.12640 0.14125 0.14312 0.14575 0.15072 0.16267 0.16833 0.17570 0.18139 0.19136 0.19747 0.21362 0.21896 0.22733 0.23632 0.24195 0.25214 0.25799 0.28514 0.30258 0.30690 0.32759 0.33515 0.34737 0.35095 0.36512 0.37201 0.37634 0.37982 0.39405 0.40138 0.40918 0.42644 0.43254 0.44735 0.46876 0.47544 0.48535 0.49560 0.52333 0.52862 0.63553 0.75236 0.75825 0.77848 0.78296 0.79633 0.80828 0.81466 0.84018 0.84526 0.85258 0.85980 0.87120 0.88536 0.89240 0.89921 0.90641 0.93282 0.94375 0.97051 1.04326 1.06312 1.06922 1.09819 1.10819 1.11215 1.12904 1.15231 1.17622 1.18055 1.18548 1.20118 1.20952 1.22497 1.24434 1.26047 1.26500 1.26884 1.28830 1.29274 1.29902 1.31452 1.32161 1.32894 1.34695 1.35356 1.38580 1.39742 1.42520 1.42950 1.44488 1.45378 1.46770 1.49498 1.52690 1.55350 1.56581 1.58127 1.62670 1.64538 1.71724 1.74905 1.76220 1.80242 1.82450 1.83585 1.84606 1.84861 1.88107 1.88983 1.92102 1.93575 1.93881 1.97220 1.97986 1.98573 2.08233 2.10171 2.10896 2.14528 2.17424 2.19296 2.23792 2.24830 2.31791 2.33003 2.37777 2.39840 2.41867 2.45592 2.47155 2.50420 2.58213 2.58590 2.60135 2.63096 2.71960 2.94877 2.96775 2.98367 2.99264 3.01032 3.01379 3.04021 3.05638 3.10756 3.12875 3.13022 3.13599 3.14598 3.15740 3.17307 3.21313 3.34303 3.44368 3.48172 3.51825 3.53937 3.56287 3.63901 3.64888 3.66268 3.67351 3.68306 3.68685 3.69075 3.70257 3.70630 3.71715 3.73556 3.74091 3.75413 3.78084 3.79105 3.86877 3.94270 3.99179 4.12504 4.14095 4.26714 4.52359 4.53658 4.78416 4.80193 4.80600 4.85241 4.87974 4.91060 5.12062 5.15735 5.21852 5.22541 5.36716 5.46139 5.46424 5.48062 5.56678 5.62220 5.68267 5.84969 6.15938 6.19896 6.23343 6.28145 6.30237 6.34146 6.40706 6.45290 6.50594 14.42995 49.69127 49.70804 49.71945 49.74806 49.75700 49.77616 66.69694 66.70690 66.72123 1-A. -2.2819 1.1379 1.5854 3.0026 16.2570 -34.2143 -47.2759 -6.5264 -1.1188 1.2793 38.0014 -12.4699 -25.5315 -6.5264 -1.1188 1.2793 -44.5996 -0.5728 14.3386 -75.9803 79.5269 15.0670 32.0143 11.2198 12.0937 31.8537 -1331.2457 -412.6632 -293.9697 -161.9052 59.0237 -119.1465 -9.6177 44.6943 9.4870 -162.4109 -263.5778 -97.0677 -21.1353 -28.8337 31.4782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2859,-.7046,-.1962;-.2619,.476,-.7638;1.157,-.3742,.8258;-.7488,-1.5477,.2296;1.037,-1.4299,-1.2833;-1.7291,1.1027,-.488;2.1526,-1.2972,-1.3662;3.1227,-.1157,1.3867;-2.6208,3.9489,1.6834;-3.959,-1.1809,1.3438;3.4294,-1.1607,-1.4002;3.7958,-.6433,-2.1266;-2.658,1.2854,-.1913;-2.7486,2.1945,.2424;3.7746,-.8018,-.5308;-2.9563,.5025,.4231;-2.9568,3.6084,.847;-3.4694,4.3088,.4277;3.9767,-.1766,.9375;4.6432,-.4064,1.5932;-3.1385,-.68,1.2763;-2.4064,-1.3017,1.1292;.7497,-2.3408,-1.4198; 0.000000 1.419908 0.000000 1.382930 2.294166 0.000000 1.400956 2.306355 2.316175 0.000000 1.507313 2.364212 2.361645 2.343396 0.000000 2.722433 1.619071 3.498119 2.915575 3.833758 0.000000 2.281448 3.055720 2.578470 3.320795 1.126609 4.647456 0.000000 3.301440 4.053435 2.060402 4.286920 3.634002 5.342150 3.148869 0.000000 5.799708 4.859448 5.804816 5.985880 7.149273 3.689328 7.720603 7.042447 0.000000 4.540626 4.566788 5.205014 3.417787 5.650028 3.680052 6.686525 7.161441 5.312394 0.000000 3.396984 4.087784 3.276862 4.501486 2.410402 5.706621 1.284505 2.992110 8.498337 7.881514 0.000000 4.006200 4.424365 3.968935 5.198347 2.990189 6.021438 1.925038 3.615828 8.762199 8.512875 0.964183 0.000000 3.553365 2.593045 4.282819 3.442185 4.713594 0.992075 5.585022 6.153751 3.257311 3.183075 6.670930 7.008287 0.000000 4.219661 3.185821 4.710892 4.243090 5.458477 1.662832 6.229164 6.412389 2.273952 3.751227 7.219706 7.516282 1.011307 0.000000 3.506067 4.240358 2.979111 4.647115 2.907852 5.824044 1.890571 2.138270 8.268734 7.966553 1.001958 1.603799 6.771213 7.219974 0.000000 3.514624 2.944332 4.224952 3.018969 4.753133 1.642034 5.704581 6.185871 3.684924 2.164989 6.846053 7.307842 1.038893 1.714223 6.922163 0.000000 5.495919 4.434970 5.725772 5.642875 6.772951 3.093233 7.420905 7.149812 0.963554 4.918251 8.281184 8.515626 2.561962 1.551776 8.164501 3.134686 0.000000 6.294887 5.137886 6.594872 6.460644 7.494506 3.761158 8.139591 7.996951 1.557786 5.587191 8.991684 9.155857 3.191005 2.241456 8.916933 3.840722 0.963958 0.000000 3.896903 4.613702 2.828811 4.971022 3.891590 6.018685 3.144822 0.966860 7.816813 8.009267 2.594727 3.104641 6.886944 7.164867 1.608517 6.985162 7.899830 8.707631 0.000000 4.719815 5.513110 3.569779 5.677601 4.725095 6.871291 3.969204 1.561750 8.470032 8.640528 3.317028 3.822434 7.704090 7.951621 2.328520 7.742590 8.627546 9.455437 0.962819 0.000000 3.727600 3.711177 4.329819 2.749380 4.954591 2.876987 5.946408 6.287482 4.675528 0.963707 7.108576 7.724305 2.499498 3.079572 7.146385 1.469562 4.313680 5.071311 7.140972 7.792876 0.000000 3.059628 3.367823 3.694550 1.901933 4.206287 2.975748 5.197272 5.660653 5.284126 1.572024 6.361915 7.035643 2.915487 3.623130 6.419475 2.014045 4.948920 5.753281 6.484265 7.121267 0.971665 0.000000 2.095112 3.063948 3.012715 2.365370 0.964768 4.343957 1.749324 4.296338 7.781389 5.581606 2.928121 3.558066 5.125472 5.964049 3.508450 5.021457 7.366748 8.088916 4.544671 5.289569 5.014480 4.187821 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5808,-.5395,-.0922;-.2907,.2195,-.9172;1.0923,.2611,.9127;-.0968,-1.6605,.4047;1.7075,-1.0434,-.9573;-1.9094,.2254,-.8831;2.6832,-.4804,-.9761;2.6962,1.3772,1.5664;-4.1486,2.7401,.6247;-3.3252,-2.4795,1.1717;3.7965,.1589,-.9351;4.0375,.6703,-1.7162;-2.8694,.0538,-.7009;-3.3693,.8988,-.4583;3.8415,.7486,-.1263;-2.9288,-.6853,.0268;-4.1973,2.1755,-.1546;-4.8727,2.5374,-.7396;3.5636,1.6061,1.2059;4.1611,1.7654,1.9439;-2.7631,-1.7027,1.0741;-1.8341,-1.9856,1.1071;1.8199,-2.0014,-.9387; 1.2508175 0.3830118 0.3449724 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 -8.97769692e-01 4.47681378e-01 6.23753932e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.003773913 -0.001999494 -0.003616950 -0.002251192 0.002417737 -0.003345388 0.006817216 0.002899049 0.003559415 -0.007022262 -0.004324995 0.004277860 -0.000493308 -0.001459834 -0.001213003 -0.001280148 0.000511435 0.000119167 -0.002111953 0.000589470 0.000634369 -0.003753975 0.002343014 0.001499376 0.000716151 0.000973380 0.003403850 -0.002743783 -0.001803630 0.000846331 0.002521838 0.000311765 0.000213300 0.001304549 0.000250457 -0.001475784 0.000076040 0.000702034 0.000022809 -0.000204363 -0.001926305 -0.001060710 -0.000042326 -0.000329801 -0.001321773 0.000165516 0.001410566 -0.001028630 0.000099253 -0.001196051 -0.000737174 -0.001226305 0.003145727 -0.001446015 0.000311463 -0.000648819 -0.001840103 0.002349178 -0.000855054 0.002740527 -0.000079422 0.001554774 -0.000409818 0.004355864 -0.002523883 -0.000162578 -0.001281945 -0.000041540 0.000340923 0.007022262 0.002246590 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902173909957 -783.902174665477 -0.000000755520 -783.902174669164 -0.000000003687 -783.902174672457 -0.000000003293 -783.902174672741 -0.000000000284 -783.902174672724 0.000000000017 -783.902174673 6 7.815400699594e+02 -3.154985657673e+03 9.355414536308e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14454.900S Wed Jun 28 10:17:50 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.056453 -0.422186 -0.416373 -0.427756 -0.808495 0.396223 0.602797 0.321597 0.314889 0.315438 -0.631403 0.314432 -0.637328 0.535401 0.479031 0.487118 -0.603587 0.324566 -0.585763 0.312648 -0.575805 0.335458 0.312646 1.00000 -24.79164 -24.78852 -24.77850 -19.34069 -19.30960 -19.30440 -19.29656 -19.29128 -19.26819 -7.00959 -1.34618 -1.30430 -1.29916 -1.24472 -1.20971 -1.19219 -1.18383 -1.17786 -1.15415 -0.76038 -0.74923 -0.73766 -0.72923 -0.71476 -0.70833 -0.70640 -0.68544 -0.66790 -0.64986 -0.64024 -0.59958 -0.58666 -0.56748 -0.56148 -0.55470 -0.55062 -0.54120 -0.53696 -0.53073 -0.51917 -0.51153 -0.49722 -0.49643 -0.49168 -0.48967 -0.46232 -0.13434 -0.12157 -0.10656 -0.09114 -0.07353 -0.06526 -0.04778 -0.03275 -0.02900 -0.02467 -0.00706 -0.00362 0.00787 0.01000 0.01664 0.02608 0.03188 0.03688 0.03948 0.05097 0.05653 0.05835 0.06566 0.06681 0.07616 0.08171 0.08508 0.08803 0.09579 0.10353 0.10916 0.12648 0.13045 0.13540 0.13999 0.14393 0.14997 0.15168 0.16542 0.17447 0.17552 0.19110 0.19687 0.20243 0.20913 0.21612 0.22835 0.23452 0.25253 0.26244 0.27854 0.30914 0.32026 0.34249 0.34647 0.35128 0.36089 0.36908 0.37302 0.38277 0.38699 0.39164 0.40535 0.41067 0.41903 0.43137 0.43602 0.44632 0.47353 0.48652 0.51191 0.51710 0.52511 0.63897 0.74783 0.75661 0.78153 0.79182 0.80527 0.81663 0.82232 0.82959 0.84798 0.86748 0.87401 0.87867 0.88545 0.89486 0.90587 0.91306 0.92966 0.94667 0.96104 1.02112 1.05945 1.07379 1.09212 1.10942 1.12154 1.13724 1.15432 1.17180 1.18296 1.20549 1.21101 1.22221 1.23581 1.24112 1.24818 1.26715 1.27068 1.28092 1.28676 1.29989 1.30114 1.31199 1.32629 1.33277 1.33831 1.34900 1.36430 1.37795 1.40234 1.42158 1.44362 1.46613 1.48610 1.50692 1.52768 1.59820 1.61803 1.63140 1.65943 1.72404 1.74896 1.76371 1.81190 1.82921 1.84054 1.86408 1.86981 1.88557 1.89319 1.90406 1.92070 1.94207 1.94992 2.03545 2.05816 2.08065 2.10549 2.12478 2.15413 2.16781 2.18504 2.19447 2.25719 2.29657 2.32631 2.36269 2.38964 2.42970 2.45713 2.50046 2.51708 2.54614 2.58294 2.58958 2.61811 2.68580 2.88962 2.95935 2.97047 2.98504 2.99828 3.02181 3.03406 3.03721 3.08266 3.11330 3.13364 3.14272 3.15295 3.16762 3.18884 3.20043 3.31557 3.47758 3.51132 3.52612 3.55679 3.57531 3.62885 3.63844 3.65285 3.66953 3.67758 3.67982 3.68875 3.69464 3.70710 3.71265 3.72729 3.74124 3.74716 3.76367 3.78257 3.83865 3.88661 3.95882 4.10255 4.11537 4.23618 4.51714 4.53711 4.76723 4.79825 4.81834 4.84107 4.87796 4.89193 5.12905 5.14468 5.20330 5.21857 5.34812 5.46124 5.47838 5.50036 5.54150 5.58437 5.66228 5.77493 6.15819 6.19211 6.20733 6.26547 6.29117 6.34059 6.41913 6.47487 6.52424 14.40778 49.68057 49.71934 49.72180 49.74296 49.75367 49.77581 66.68469 66.69701 66.70430 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.031766 -0.390107 -0.378128 -0.468243 -0.802236 0.395961 0.602913 0.326467 0.324478 0.326876 -0.657526 0.316682 -0.614023 0.558116 0.456067 0.482357 -0.635913 0.329304 -0.611691 0.318644 -0.596424 0.339172 0.345489 1.00000 -1.38053206e+00 6.38636199e-01 1.00935398e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5090 1.6233 0.2566 3.8747 17.2190 -32.2885 -49.0624 -6.7334 -1.7938 1.0916 38.5963 -10.9112 -27.6851 -6.7334 -1.7938 1.0916 -93.4032 -0.3407 7.4923 -73.5219 103.0494 3.7026 31.4332 14.9317 13.3194 25.8522 -1233.9147 -425.6195 -270.5867 -190.4331 79.9336 -124.0158 -3.6571 24.6666 13.2609 -83.6797 -283.4615 -102.3584 -20.6998 -29.8578 40.5961 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9021747 4.017E-9 3.248E-6 18.4040772,-0.0110198,-18.3930575,-15.8427117,-7.14559,6.5872274 C01 [X(B1F3H13O6)] -0.9870477 1.0918803 0.3967962 0.000011421 0.000010501 0.000008086 -0.000004122 -0.000000234 0.000000071 -0.000003671 -0.000002344 -0.000005626 -0.000004506 -0.000004543 -0.000000235 -0.000001613 -0.000005588 -0.000003691 0.000002427 -0.000002483 -0.000000576 0.000002755 0.000002695 -0.000001062 -0.000001679 0.000000068 -0.000000273 -0.000000169 0.000000373 0.000000660 -0.000002362 0.000001863 -0.000002544 0.000000126 -0.000000673 0.000003141 -0.000002104 0.000000301 -0.000001022 0.000000160 0.000006603 0.000002525 0.000000754 -0.000006378 -0.000001992 -0.000001349 0.000001664 -0.000000122 -0.000001627 -0.000003784 -0.000000193 -0.000001486 0.000001161 -0.000002144 0.000000337 0.000001851 0.000002297 0.000004109 -0.000003626 -0.000002571 -0.000000574 0.000001894 0.000002953 0.000000659 0.000000105 0.000003752 0.000001612 0.000000093 -0.000000863 0.000000901 0.000000480 -0.000000568 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2859,-.7046,-.1962;-.2619,.476,-.7638;1.157,-.3742,.8258;-.7488,-1.5477,.2296;1.037,-1.4299,-1.2833;-1.7291,1.1027,-.488;2.1526,-1.2972,-1.3662;3.1227,-.1157,1.3867;-2.6207,3.9489,1.6834;-3.959,-1.1809,1.3438;3.4294,-1.1607,-1.4002;3.7958,-.6433,-2.1266;-2.658,1.2854,-.1913;-2.7486,2.1945,.2424;3.7746,-.8018,-.5308;-2.9563,.5025,.4231;-2.9568,3.6084,.847;-3.4694,4.3088,.4277;3.9767,-.1766,.9375;4.6432,-.4064,1.5932;-3.1385,-.68,1.2763;-2.4064,-1.3017,1.1292;.7497,-2.3408,-1.4198; Gaussian 16 GINC-FUENTIDUENYA LAMSABHI Optimization basicity/ CONF27 gas EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2859,-.7046,-.1962;-.2619,.476,-.7638;1.157,-.3742,.8258;-.7488,-1.5477,.2296;1.037,-1.4299,-1.2833;-1.7291,1.1027,-.488;2.1526,-1.2972,-1.3662;3.1227,-.1157,1.3867;-2.6208,3.9489,1.6834;-3.959,-1.1809,1.3438;3.4294,-1.1607,-1.4002;3.7958,-.6433,-2.1266;-2.658,1.2854,-.1913;-2.7486,2.1945,.2424;3.7746,-.8018,-.5308;-2.9563,.5025,.4231;-2.9568,3.6084,.847;-3.4694,4.3088,.4277;3.9767,-.1766,.9375;4.6432,-.4064,1.5932;-3.1385,-.68,1.2763;-2.4064,-1.3017,1.1292;.7497,-2.3408,-1.4198; Optimization basicity/ CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/gas/CONF27/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4199 1.3829 1.401 1.5073 1.6191 1.1266 0.9648 0.9921 1.2845 0.9669 0.9636 0.9637 0.9642 1.002 1.0113 1.0389 1.5518 1.6085 1.4696 0.964 0.9628 0.9717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 2 3 3 4 1 1 1 7 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.8659 109.6898 107.6994 112.6065 109.518 107.313 127.1101 119.3323 114.0812 113.3073 117.0426 110.9508 109.3001 112.1964 107.8767 113.4594 127.8376 107.8379 124.3233 109.7302 108.0612 128.0163 124.3655 108.6338 109.4858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 5 13 11 13 2 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 22 8 3 1 1 22 8 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.7103 183.2826 167.0733 170.2421 179.8185 178.3236 178.6789 180.7657 178.7844 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 13 13 11 11 11 11 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 14 16 12 15 12 15 8 20 8 20 9 18 9 18 10 22 10 22 -101.3325 22.9591 139.445 97.3171 -124.2437 -22.1269 116.3122 -144.6531 -6.2139 119.2401 -3.2865 -108.7537 17.6435 113.7899 -119.8128 0.8848 132.9626 128.3214 -99.6008 -69.1918 111.7478 54.9721 -124.0884 -140.1976 -10.5935 97.4672 -132.9288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00035 0.00058 0.00100 0.00110 0.00154 0.00258 0.00401 0.00531 0.00714 0.00911 0.01032 0.01107 0.01150 0.01687 0.01743 0.02040 0.02111 0.02221 0.02315 0.02542 0.02891 0.03040 0.03127 0.03629 0.03737 0.03865 0.04279 0.04465 0.04920 0.05674 0.05928 0.07634 0.07868 0.08241 0.08354 0.08976 0.09257 0.10009 0.10310 0.10409 0.13485 0.16601 0.17459 0.25009 0.26366 0.27945 0.29455 0.34472 0.39561 0.40209 0.41398 0.43027 0.49963 0.51980 0.52991 0.53257 0.53365 0.53542 0.53784 0.53897 0.58381 0.92750 Angle between quadratic step and forces= 79.15 degrees. 1 2 0.00054022 0.00000013 0.00000010 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.68324 2.61336 2.64742 2.84841 3.05960 2.12898 1.82315 1.87475 2.42736 1.82710 1.82085 1.82114 1.82204 1.89343 1.91109 1.96322 2.93243 3.03966 2.77707 1.82162 1.81946 1.83618 1.91752 1.91445 1.87971 1.96535 1.91145 1.87297 2.21849 2.08274 1.99109 1.97759 2.04278 1.93646 1.90765 1.95820 1.88280 1.98024 2.23119 1.88213 2.16985 1.91515 1.88602 2.23431 2.17059 1.89602 1.91089 2.89885 3.10163 3.19888 2.91598 2.97128 3.13842 3.11233 3.11854 3.15496 3.12038 -1.76859 0.40071 2.43377 1.69850 -2.16846 -0.38619 2.03003 -2.52467 -0.10845 2.08113 -0.05736 -1.89811 0.30794 1.98601 -2.09113 0.01544 2.32064 2.23963 -1.73836 -1.20762 1.95037 0.95944 -2.16575 -2.44691 -0.18489 1.70112 -2.32004 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -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 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00009 0.00006 -0.00000 0.00001 -0.00009 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00004 0.00005 0.00017 -0.00002 -0.00013 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00004 -0.00007 0.00001 0.00001 -0.00008 0.00004 0.00002 0.00003 -0.00000 0.00003 -0.00008 -0.00003 0.00011 -0.00002 0.00001 0.00032 -0.00031 -0.00001 -0.00007 -0.00001 -0.00000 -0.00005 -0.00006 0.00007 0.00006 0.00002 -0.00004 -0.00005 0.00000 0.00026 0.00025 0.00024 -0.00035 -0.00041 -0.00036 -0.00042 -0.00037 -0.00043 -0.00037 -0.00044 0.00027 0.00026 0.00033 0.00032 -0.00016 0.00019 -0.00023 0.00012 -0.00063 -0.00006 -0.00060 -0.00002 0.00073 0.00030 0.00067 0.00023 0.00000 -0.00002 0.00003 0.00001 -0.00009 0.00006 -0.00000 0.00001 -0.00009 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00004 0.00005 0.00017 -0.00002 -0.00013 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00004 -0.00007 0.00001 0.00001 -0.00008 0.00004 0.00002 0.00003 -0.00000 0.00003 -0.00008 -0.00003 0.00011 -0.00002 0.00001 0.00032 -0.00031 -0.00001 -0.00007 -0.00001 -0.00000 -0.00005 -0.00006 0.00007 0.00006 0.00002 -0.00004 -0.00005 0.00000 0.00026 0.00025 0.00024 -0.00035 -0.00041 -0.00036 -0.00042 -0.00037 -0.00043 -0.00037 -0.00044 0.00027 0.00026 0.00033 0.00032 -0.00016 0.00019 -0.00023 0.00012 -0.00063 -0.00006 -0.00060 -0.00002 0.00073 0.00030 0.00067 0.00023 2.68324 2.61334 2.64745 2.84841 3.05951 2.12905 1.82315 1.87476 2.42727 1.82710 1.82086 1.82115 1.82204 1.89342 1.91106 1.96327 2.93260 3.03963 2.77694 1.82162 1.81946 1.83619 1.91752 1.91444 1.87969 1.96535 1.91147 1.87296 2.21853 2.08267 1.99110 1.97760 2.04270 1.93649 1.90767 1.95822 1.88280 1.98027 2.23110 1.88210 2.16996 1.91513 1.88603 2.23463 2.17028 1.89600 1.91082 2.89884 3.10163 3.19884 2.91592 2.97135 3.13849 3.11235 3.11850 3.15491 3.12038 -1.76833 0.40097 2.43401 1.69816 -2.16887 -0.38654 2.02961 -2.52504 -0.10888 2.08076 -0.05780 -1.89784 0.30820 1.98634 -2.09081 0.01528 2.32083 2.23940 -1.73824 -1.20825 1.95031 0.95885 -2.16577 -2.44617 -0.18460 1.70179 -2.31981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001996 0.000540 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.571540e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.0213092270 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0193498168 0.000000 1.419908 0.000000 1.382930 2.294166 0.000000 1.400956 2.306355 2.316175 0.000000 1.507313 2.364212 2.361645 2.343396 0.000000 2.722433 1.619071 3.498119 2.915575 3.833758 0.000000 2.281448 3.055720 2.578470 3.320795 1.126609 4.647456 0.000000 3.301440 4.053435 2.060402 4.286920 3.634002 5.342150 3.148869 0.000000 5.799708 4.859448 5.804816 5.985880 7.149273 3.689328 7.720603 7.042447 0.000000 4.540626 4.566788 5.205014 3.417787 5.650028 3.680052 6.686525 7.161441 5.312394 0.000000 3.396984 4.087784 3.276862 4.501486 2.410402 5.706621 1.284505 2.992110 8.498337 7.881514 0.000000 4.006200 4.424365 3.968935 5.198347 2.990189 6.021438 1.925038 3.615828 8.762199 8.512875 0.964183 0.000000 3.553365 2.593045 4.282819 3.442185 4.713594 0.992075 5.585022 6.153751 3.257311 3.183075 6.670930 7.008287 0.000000 4.219661 3.185821 4.710892 4.243090 5.458477 1.662832 6.229164 6.412389 2.273952 3.751227 7.219706 7.516282 1.011307 0.000000 3.506067 4.240358 2.979111 4.647115 2.907852 5.824044 1.890571 2.138270 8.268734 7.966553 1.001958 1.603799 6.771213 7.219974 0.000000 3.514624 2.944332 4.224952 3.018969 4.753133 1.642034 5.704581 6.185871 3.684924 2.164989 6.846053 7.307842 1.038893 1.714223 6.922163 0.000000 5.495919 4.434970 5.725772 5.642875 6.772951 3.093233 7.420905 7.149812 0.963554 4.918251 8.281184 8.515626 2.561962 1.551776 8.164501 3.134686 0.000000 6.294887 5.137886 6.594872 6.460644 7.494506 3.761158 8.139591 7.996951 1.557786 5.587191 8.991684 9.155857 3.191005 2.241456 8.916933 3.840722 0.963958 0.000000 3.896903 4.613702 2.828811 4.971022 3.891590 6.018685 3.144822 0.966860 7.816813 8.009267 2.594727 3.104641 6.886944 7.164867 1.608517 6.985162 7.899830 8.707631 0.000000 4.719815 5.513110 3.569779 5.677601 4.725095 6.871291 3.969204 1.561750 8.470032 8.640528 3.317028 3.822434 7.704090 7.951621 2.328520 7.742590 8.627546 9.455437 0.962819 0.000000 3.727600 3.711177 4.329819 2.749380 4.954591 2.876987 5.946408 6.287482 4.675528 0.963707 7.108576 7.724305 2.499498 3.079572 7.146385 1.469562 4.313680 5.071311 7.140972 7.792876 0.000000 3.059628 3.367823 3.694550 1.901933 4.206287 2.975748 5.197272 5.660653 5.284126 1.572024 6.361915 7.035643 2.915487 3.623130 6.419475 2.014045 4.948920 5.753281 6.484265 7.121267 0.971665 0.000000 2.095112 3.063948 3.012715 2.365370 0.964768 4.343957 1.749324 4.296338 7.781389 5.581606 2.928121 3.558066 5.125472 5.964049 3.508450 5.021457 7.366748 8.088916 4.544671 5.289569 5.014480 4.187821 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5808,-.5395,-.0922;-.2907,.2195,-.9172;1.0923,.2611,.9127;-.0968,-1.6605,.4047;1.7075,-1.0434,-.9573;-1.9094,.2254,-.8831;2.6832,-.4804,-.9761;2.6962,1.3772,1.5664;-4.1486,2.7401,.6247;-3.3252,-2.4795,1.1717;3.7965,.1589,-.9351;4.0375,.6703,-1.7162;-2.8694,.0538,-.7009;-3.3693,.8988,-.4583;3.8415,.7486,-.1263;-2.9288,-.6853,.0268;-4.1973,2.1755,-.1546;-4.8727,2.5374,-.7396;3.5636,1.6061,1.2059;4.1611,1.7654,1.9439;-2.7631,-1.7027,1.0741;-1.8341,-1.9856,1.1071;1.8199,-2.0014,-.9387; 1.2508175 0.3830118 0.3449724 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902174672743 -783.902174673 1 7.815400708473e+02 -3.154985679447e+03 9.355414745165e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.74D+01 1.34D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.82D+00 2.29D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.83D-02 1.43D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.30D-05 9.32D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 8.62D-08 3.19D-05. 48 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 8.32D-11 9.55D-07. 4 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.48D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.38D-15 Solved reduced A of dimension 397 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 70.123 1.740 62.608 -0.962 0.213 57.255 75.240 2.111 73.560 -0.050 -0.156 69.770 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2872.900S Wed Jun 28 10:23:52 2023 -24.79164 -24.78852 -24.77850 -19.34069 -19.30960 -19.30440 -19.29656 -19.29128 -19.26819 -7.00959 -1.34618 -1.30430 -1.29916 -1.24472 -1.20971 -1.19219 -1.18383 -1.17786 -1.15415 -0.76038 -0.74923 -0.73766 -0.72923 -0.71476 -0.70833 -0.70640 -0.68544 -0.66790 -0.64986 -0.64024 -0.59958 -0.58666 -0.56748 -0.56148 -0.55470 -0.55062 -0.54120 -0.53696 -0.53073 -0.51917 -0.51153 -0.49722 -0.49643 -0.49168 -0.48967 -0.46232 -0.13434 -0.12157 -0.10656 -0.09114 -0.07353 -0.06526 -0.04778 -0.03275 -0.02900 -0.02467 -0.00706 -0.00362 0.00787 0.01000 0.01664 0.02608 0.03188 0.03688 0.03948 0.05097 0.05653 0.05835 0.06566 0.06681 0.07616 0.08171 0.08508 0.08803 0.09579 0.10353 0.10916 0.12648 0.13045 0.13540 0.13999 0.14393 0.14997 0.15168 0.16542 0.17447 0.17552 0.19110 0.19687 0.20243 0.20913 0.21612 0.22835 0.23452 0.25253 0.26244 0.27854 0.30914 0.32026 0.34249 0.34647 0.35128 0.36089 0.36908 0.37302 0.38277 0.38699 0.39164 0.40535 0.41067 0.41903 0.43137 0.43602 0.44632 0.47353 0.48652 0.51191 0.51710 0.52511 0.63897 0.74783 0.75661 0.78153 0.79182 0.80527 0.81663 0.82232 0.82959 0.84798 0.86748 0.87401 0.87867 0.88545 0.89486 0.90587 0.91306 0.92966 0.94667 0.96104 1.02112 1.05945 1.07379 1.09212 1.10942 1.12154 1.13724 1.15432 1.17180 1.18296 1.20549 1.21101 1.22221 1.23581 1.24112 1.24818 1.26715 1.27068 1.28092 1.28676 1.29989 1.30114 1.31199 1.32629 1.33277 1.33831 1.34900 1.36430 1.37795 1.40234 1.42158 1.44362 1.46613 1.48610 1.50692 1.52768 1.59820 1.61803 1.63140 1.65943 1.72404 1.74896 1.76371 1.81190 1.82921 1.84054 1.86408 1.86981 1.88557 1.89319 1.90406 1.92070 1.94207 1.94992 2.03545 2.05816 2.08065 2.10549 2.12478 2.15413 2.16781 2.18504 2.19447 2.25719 2.29657 2.32631 2.36269 2.38964 2.42970 2.45713 2.50046 2.51708 2.54614 2.58294 2.58958 2.61811 2.68580 2.88962 2.95935 2.97047 2.98504 2.99828 3.02181 3.03406 3.03721 3.08266 3.11330 3.13364 3.14272 3.15295 3.16762 3.18884 3.20043 3.31557 3.47758 3.51132 3.52612 3.55679 3.57531 3.62885 3.63844 3.65285 3.66953 3.67758 3.67982 3.68875 3.69464 3.70710 3.71265 3.72729 3.74124 3.74716 3.76367 3.78257 3.83865 3.88661 3.95882 4.10255 4.11537 4.23618 4.51714 4.53711 4.76723 4.79825 4.81834 4.84107 4.87796 4.89193 5.12905 5.14468 5.20330 5.21857 5.34812 5.46124 5.47838 5.50036 5.54150 5.58437 5.66228 5.77493 6.15819 6.19211 6.20733 6.26547 6.29117 6.34059 6.41913 6.47487 6.52424 14.40778 49.68057 49.71934 49.72180 49.74296 49.75367 49.77581 66.68469 66.69701 66.70430 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.031766 -0.390107 -0.378128 -0.468243 -0.802236 0.395961 0.602913 0.326467 0.324478 0.326876 -0.657526 0.316681 -0.614023 0.558116 0.456067 0.482357 -0.635913 0.329304 -0.611691 0.318644 -0.596424 0.339172 0.345489 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.031766 -0.390107 -0.378128 -0.468243 0.146166 0.115222 0.822411 0.017869 0.033421 0.069623 1.00000 -1.38053198e+00 6.38636196e-01 1.00935689e-01 7.01225137e+01 1.73978319e+00 6.26081289e+01 -9.62374587e-01 2.12926567e-01 5.72548646e+01 -1.2466 -0.3543 -0.0008 -0.0007 0.0002 3.2255 9.1251 15.6571 24.8486 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9021747 1.161E-9 3.248E-6 0.1716501 0.1912894 -783.7108853 -783.7099411 -783.7823017 18.4040745,-0.0110187,-18.3930558,-15.8427132,-7.1455899,6.5872279 C01 [X(B1F3H13O6)] -0.9870476 1.0918802 0.3967964 2.2059952 -0.1445871 -0.0761648 -0.2363617 1.8728989 0.090702 -0.030594 0.0359162 1.7815752 -0.9304046 0.381807 0.0037107 0.4737541 -0.9383112 0.1070358 -0.0715912 0.1586064 -0.5056921 -0.8774572 -0.0537275 -0.2552905 -0.0695709 -0.4802386 -0.1346455 -0.3277907 -0.1030782 -0.7590028 -1.0528451 -0.1702533 0.2347129 -0.2419394 -0.6441504 0.0922229 0.2791669 0.0771131 -0.5355328 -1.4906278 0.0502197 0.2530618 0.077342 -0.6006146 -0.1778472 0.304976 -0.2188064 -0.7976098 0.956878 -0.3292414 -0.1575094 -0.2581134 0.3901142 0.0517779 -0.1878967 0.0773265 0.3880916 1.9145341 0.1846472 -0.165291 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2859,-.7046,-.1962;-.2619,.476,-.7638;1.157,-.3742,.8258;-.7488,-1.5477,.2296;1.037,-1.4299,-1.2833;-1.7291,1.1027,-.488;2.1526,-1.2972,-1.3662;3.1227,-.1157,1.3867;-2.6208,3.9489,1.6834;-3.959,-1.1809,1.3438;3.4294,-1.1607,-1.4002;3.7958,-.6433,-2.1266;-2.658,1.2854,-.1913;-2.7486,2.1945,.2424;3.7746,-.8018,-.5308;-2.9563,.5025,.4231;-2.9568,3.6084,.847;-3.4694,4.3088,.4277;3.9767,-.1766,.9375;4.6432,-.4064,1.5932;-3.1385,-.68,1.2763;-2.4064,-1.3017,1.1292;.7497,-2.3408,-1.4198; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.0213092270 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0193498168 0.000000 1.419908 0.000000 1.382930 2.294166 0.000000 1.400956 2.306355 2.316175 0.000000 1.507313 2.364212 2.361645 2.343396 0.000000 2.722433 1.619071 3.498119 2.915575 3.833758 0.000000 2.281448 3.055720 2.578470 3.320795 1.126609 4.647456 0.000000 3.301440 4.053435 2.060402 4.286920 3.634002 5.342150 3.148869 0.000000 5.799708 4.859448 5.804816 5.985880 7.149273 3.689328 7.720603 7.042447 0.000000 4.540626 4.566788 5.205014 3.417787 5.650028 3.680052 6.686525 7.161441 5.312394 0.000000 3.396984 4.087784 3.276862 4.501486 2.410402 5.706621 1.284505 2.992110 8.498337 7.881514 0.000000 4.006200 4.424365 3.968935 5.198347 2.990189 6.021438 1.925038 3.615828 8.762199 8.512875 0.964183 0.000000 3.553365 2.593045 4.282819 3.442185 4.713594 0.992075 5.585022 6.153751 3.257311 3.183075 6.670930 7.008287 0.000000 4.219661 3.185821 4.710892 4.243090 5.458477 1.662832 6.229164 6.412389 2.273952 3.751227 7.219706 7.516282 1.011307 0.000000 3.506067 4.240358 2.979111 4.647115 2.907852 5.824044 1.890571 2.138270 8.268734 7.966553 1.001958 1.603799 6.771213 7.219974 0.000000 3.514624 2.944332 4.224952 3.018969 4.753133 1.642034 5.704581 6.185871 3.684924 2.164989 6.846053 7.307842 1.038893 1.714223 6.922163 0.000000 5.495919 4.434970 5.725772 5.642875 6.772951 3.093233 7.420905 7.149812 0.963554 4.918251 8.281184 8.515626 2.561962 1.551776 8.164501 3.134686 0.000000 6.294887 5.137886 6.594872 6.460644 7.494506 3.761158 8.139591 7.996951 1.557786 5.587191 8.991684 9.155857 3.191005 2.241456 8.916933 3.840722 0.963958 0.000000 3.896903 4.613702 2.828811 4.971022 3.891590 6.018685 3.144822 0.966860 7.816813 8.009267 2.594727 3.104641 6.886944 7.164867 1.608517 6.985162 7.899830 8.707631 0.000000 4.719815 5.513110 3.569779 5.677601 4.725095 6.871291 3.969204 1.561750 8.470032 8.640528 3.317028 3.822434 7.704090 7.951621 2.328520 7.742590 8.627546 9.455437 0.962819 0.000000 3.727600 3.711177 4.329819 2.749380 4.954591 2.876987 5.946408 6.287482 4.675528 0.963707 7.108576 7.724305 2.499498 3.079572 7.146385 1.469562 4.313680 5.071311 7.140972 7.792876 0.000000 3.059628 3.367823 3.694550 1.901933 4.206287 2.975748 5.197272 5.660653 5.284126 1.572024 6.361915 7.035643 2.915487 3.623130 6.419475 2.014045 4.948920 5.753281 6.484265 7.121267 0.971665 0.000000 2.095112 3.063948 3.012715 2.365370 0.964768 4.343957 1.749324 4.296338 7.781389 5.581606 2.928121 3.558066 5.125472 5.964049 3.508450 5.021457 7.366748 8.088916 4.544671 5.289569 5.014480 4.187821 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5808,-.5395,-.0922;-.2907,.2195,-.9172;1.0923,.2611,.9127;-.0968,-1.6605,.4047;1.7075,-1.0434,-.9573;-1.9094,.2254,-.8831;2.6832,-.4804,-.9761;2.6962,1.3772,1.5664;-4.1486,2.7401,.6247;-3.3252,-2.4795,1.1717;3.7965,.1589,-.9351;4.0375,.6703,-1.7162;-2.8694,.0538,-.7009;-3.3693,.8988,-.4583;3.8415,.7486,-.1263;-2.9288,-.6853,.0268;-4.1973,2.1755,-.1546;-4.8727,2.5374,-.7396;3.5636,1.6061,1.2059;4.1611,1.7654,1.9439;-2.7631,-1.7027,1.0741;-1.8341,-1.9856,1.1071;1.8199,-2.0014,-.9387; 1.2508175 0.3830118 0.3449724 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902174672727 -783.902174673 1 7.815400694085e+02 -3.154985678320e+03 9.355414748286e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT37S Wed Jun 28 10:23:57 2023 -24.79164 -24.78852 -24.77850 -19.34069 -19.30960 -19.30440 -19.29656 -19.29128 -19.26819 -7.00959 -1.34618 -1.30430 -1.29916 -1.24472 -1.20971 -1.19219 -1.18383 -1.17786 -1.15415 -0.76038 -0.74923 -0.73766 -0.72923 -0.71476 -0.70833 -0.70640 -0.68544 -0.66790 -0.64986 -0.64024 -0.59958 -0.58666 -0.56748 -0.56148 -0.55470 -0.55062 -0.54120 -0.53696 -0.53073 -0.51917 -0.51153 -0.49722 -0.49643 -0.49168 -0.48967 -0.46232 -0.13434 -0.12157 -0.10656 -0.09114 -0.07353 -0.06526 -0.04778 -0.03275 -0.02900 -0.02467 -0.00706 -0.00362 0.00787 0.01000 0.01664 0.02608 0.03188 0.03688 0.03948 0.05097 0.05653 0.05835 0.06566 0.06681 0.07616 0.08171 0.08508 0.08803 0.09579 0.10353 0.10916 0.12648 0.13045 0.13540 0.13999 0.14393 0.14997 0.15168 0.16542 0.17447 0.17552 0.19110 0.19687 0.20243 0.20913 0.21612 0.22835 0.23452 0.25253 0.26244 0.27854 0.30914 0.32026 0.34249 0.34647 0.35128 0.36089 0.36908 0.37302 0.38277 0.38699 0.39164 0.40535 0.41067 0.41903 0.43137 0.43602 0.44632 0.47353 0.48652 0.51191 0.51710 0.52511 0.63897 0.74783 0.75661 0.78153 0.79182 0.80527 0.81663 0.82232 0.82959 0.84798 0.86748 0.87401 0.87867 0.88545 0.89486 0.90587 0.91306 0.92966 0.94667 0.96104 1.02112 1.05945 1.07379 1.09212 1.10942 1.12154 1.13724 1.15432 1.17180 1.18296 1.20549 1.21101 1.22221 1.23581 1.24112 1.24818 1.26715 1.27068 1.28092 1.28676 1.29989 1.30114 1.31199 1.32629 1.33277 1.33831 1.34900 1.36430 1.37795 1.40234 1.42158 1.44362 1.46613 1.48610 1.50692 1.52768 1.59820 1.61803 1.63140 1.65943 1.72404 1.74896 1.76371 1.81190 1.82921 1.84054 1.86408 1.86981 1.88557 1.89319 1.90406 1.92070 1.94207 1.94992 2.03545 2.05816 2.08065 2.10549 2.12478 2.15413 2.16781 2.18504 2.19447 2.25719 2.29657 2.32631 2.36269 2.38964 2.42970 2.45713 2.50046 2.51708 2.54614 2.58294 2.58958 2.61811 2.68580 2.88962 2.95935 2.97047 2.98504 2.99828 3.02181 3.03406 3.03721 3.08266 3.11330 3.13364 3.14272 3.15295 3.16762 3.18884 3.20043 3.31557 3.47758 3.51132 3.52612 3.55679 3.57531 3.62885 3.63844 3.65285 3.66953 3.67758 3.67982 3.68875 3.69464 3.70710 3.71265 3.72729 3.74124 3.74716 3.76367 3.78257 3.83865 3.88661 3.95882 4.10255 4.11537 4.23618 4.51714 4.53711 4.76723 4.79825 4.81834 4.84107 4.87796 4.89193 5.12905 5.14468 5.20330 5.21857 5.34812 5.46124 5.47838 5.50036 5.54150 5.58437 5.66228 5.77493 6.15819 6.19211 6.20733 6.26547 6.29117 6.34059 6.41913 6.47487 6.52424 14.40778 49.68057 49.71934 49.72180 49.74296 49.75367 49.77581 66.68469 66.69701 66.70430 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.031766 -0.390107 -0.378128 -0.468243 -0.802236 0.395961 0.602913 0.326467 0.324478 0.326876 -0.657526 0.316682 -0.614023 0.558116 0.456067 0.482357 -0.635913 0.329304 -0.611691 0.318644 -0.596424 0.339172 0.345489 1.00000 -3.5090 1.6233 0.2566 3.8747 17.2190 -32.2885 -49.0624 -6.7334 -1.7938 1.0916 38.5963 -10.9112 -27.6851 -6.7334 -1.7938 1.0916 -93.4032 -0.3407 7.4923 -73.5219 103.0494 3.7026 31.4332 14.9317 13.3194 25.8522 -1233.9148 -425.6195 -270.5867 -190.4331 79.9336 -124.0158 -3.6571 24.6666 13.2609 -83.6797 -283.4615 -102.3584 -20.6998 -29.8578 40.5961 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF27 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021747 RMSD=1.306e-09 Dipole=-0.9870476,1.0918806,0.3967962 Quadrupole=18.4040762,-0.0110195,-18.3930568,-15.8427107,-7.1455903,6.5872272 PG=C01 [X(B1F3H13O6)] 0 0.2858855847 -0.7046075517 -0.1961662612 0 -0.2619451987 0.4759806149 -0.7638208319 0 1.1569818698 -0.3741932992 0.8258480146 0 -0.7487945847 -1.5477212653 0.2295975676 0 1.036950602 -1.4299438812 -1.2832633771 0 -1.729104632 1.1026804531 -0.4879944198 0 2.152637943 -1.2972448193 -1.3662178972 0 3.1226681699 -0.1157173686 1.3866729878 0 -2.6207498621 3.94890336 1.6834397008 0 -3.958976923 -1.1809435019 1.3438111047 0 3.4294175621 -1.1607448026 -1.4001791431 0 3.7957934443 -0.6432632665 -2.1265607399 0 -2.6579582689 1.2854073915 -0.1912551911 0 -2.7486376807 2.1945079237 0.2423987271 0 3.7745988753 -0.8017628777 -0.5307535678 0 -2.9563298926 0.502530871 0.4230561102 0 -2.956758445 3.6084140357 0.847017363 0 -3.469362141 4.3088315495 0.4276506536 0 3.976677493 -0.1766342554 0.9374784235 0 4.6431538512 -0.4064387785 1.5932375823 0 -3.1384680084 -0.6800034218 1.2763143577 0 -2.4063590614 -1.3017018734 1.1292095402 0 0.7496670669 -2.3407626871 -1.4198485347 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2859,-.7046,-.1962;-.2619,.476,-.7638;1.157,-.3742,.8258;-.7488,-1.5477,.2296;1.037,-1.4299,-1.2833;-1.7291,1.1027,-.488;2.1526,-1.2972,-1.3662;3.1227,-.1157,1.3867;-2.6208,3.9489,1.6834;-3.959,-1.1809,1.3438;3.4294,-1.1607,-1.4002;3.7958,-.6433,-2.1266;-2.658,1.2854,-.1913;-2.7486,2.1945,.2424;3.7746,-.8018,-.5308;-2.9563,.5025,.4231;-2.9568,3.6084,.847;-3.4694,4.3088,.4277;3.9767,-.1766,.9375;4.6432,-.4064,1.5932;-3.1385,-.68,1.2763;-2.4064,-1.3017,1.1292;.7497,-2.3408,-1.4198; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.0213092270 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0193498168 0.000000 1.419908 0.000000 1.382930 2.294166 0.000000 1.400956 2.306355 2.316175 0.000000 1.507313 2.364212 2.361645 2.343396 0.000000 2.722433 1.619071 3.498119 2.915575 3.833758 0.000000 2.281448 3.055720 2.578470 3.320795 1.126609 4.647456 0.000000 3.301440 4.053435 2.060402 4.286920 3.634002 5.342150 3.148869 0.000000 5.799708 4.859448 5.804816 5.985880 7.149273 3.689328 7.720603 7.042447 0.000000 4.540626 4.566788 5.205014 3.417787 5.650028 3.680052 6.686525 7.161441 5.312394 0.000000 3.396984 4.087784 3.276862 4.501486 2.410402 5.706621 1.284505 2.992110 8.498337 7.881514 0.000000 4.006200 4.424365 3.968935 5.198347 2.990189 6.021438 1.925038 3.615828 8.762199 8.512875 0.964183 0.000000 3.553365 2.593045 4.282819 3.442185 4.713594 0.992075 5.585022 6.153751 3.257311 3.183075 6.670930 7.008287 0.000000 4.219661 3.185821 4.710892 4.243090 5.458477 1.662832 6.229164 6.412389 2.273952 3.751227 7.219706 7.516282 1.011307 0.000000 3.506067 4.240358 2.979111 4.647115 2.907852 5.824044 1.890571 2.138270 8.268734 7.966553 1.001958 1.603799 6.771213 7.219974 0.000000 3.514624 2.944332 4.224952 3.018969 4.753133 1.642034 5.704581 6.185871 3.684924 2.164989 6.846053 7.307842 1.038893 1.714223 6.922163 0.000000 5.495919 4.434970 5.725772 5.642875 6.772951 3.093233 7.420905 7.149812 0.963554 4.918251 8.281184 8.515626 2.561962 1.551776 8.164501 3.134686 0.000000 6.294887 5.137886 6.594872 6.460644 7.494506 3.761158 8.139591 7.996951 1.557786 5.587191 8.991684 9.155857 3.191005 2.241456 8.916933 3.840722 0.963958 0.000000 3.896903 4.613702 2.828811 4.971022 3.891590 6.018685 3.144822 0.966860 7.816813 8.009267 2.594727 3.104641 6.886944 7.164867 1.608517 6.985162 7.899830 8.707631 0.000000 4.719815 5.513110 3.569779 5.677601 4.725095 6.871291 3.969204 1.561750 8.470032 8.640528 3.317028 3.822434 7.704090 7.951621 2.328520 7.742590 8.627546 9.455437 0.962819 0.000000 3.727600 3.711177 4.329819 2.749380 4.954591 2.876987 5.946408 6.287482 4.675528 0.963707 7.108576 7.724305 2.499498 3.079572 7.146385 1.469562 4.313680 5.071311 7.140972 7.792876 0.000000 3.059628 3.367823 3.694550 1.901933 4.206287 2.975748 5.197272 5.660653 5.284126 1.572024 6.361915 7.035643 2.915487 3.623130 6.419475 2.014045 4.948920 5.753281 6.484265 7.121267 0.971665 0.000000 2.095112 3.063948 3.012715 2.365370 0.964768 4.343957 1.749324 4.296338 7.781389 5.581606 2.928121 3.558066 5.125472 5.964049 3.508450 5.021457 7.366748 8.088916 4.544671 5.289569 5.014480 4.187821 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5808,-.5395,-.0922;-.2907,.2195,-.9172;1.0923,.2611,.9127;-.0968,-1.6605,.4047;1.7075,-1.0434,-.9573;-1.9094,.2254,-.8831;2.6832,-.4804,-.9761;2.6962,1.3772,1.5664;-4.1486,2.7401,.6247;-3.3252,-2.4795,1.1717;3.7965,.1589,-.9351;4.0375,.6703,-1.7162;-2.8694,.0538,-.7009;-3.3693,.8988,-.4583;3.8415,.7486,-.1263;-2.9288,-.6853,.0268;-4.1973,2.1755,-.1546;-4.8727,2.5374,-.7396;3.5636,1.6061,1.2059;4.1611,1.7654,1.9439;-2.7631,-1.7027,1.0741;-1.8341,-1.9856,1.1071;1.8199,-2.0014,-.9387; 1.2508175 0.3830118 0.3449724 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 2.41D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.902174672727 -783.902174673 1 7.815400694085e+02 -3.154985678320e+03 9.355414748286e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT849.500S Wed Jun 28 10:25:59 2023 -24.79164 -24.78852 -24.77850 -19.34069 -19.30960 -19.30440 -19.29656 -19.29128 -19.26819 -7.00959 -1.34618 -1.30430 -1.29916 -1.24472 -1.20971 -1.19219 -1.18383 -1.17786 -1.15415 -0.76038 -0.74923 -0.73766 -0.72923 -0.71476 -0.70833 -0.70640 -0.68544 -0.66790 -0.64986 -0.64024 -0.59958 -0.58666 -0.56748 -0.56148 -0.55470 -0.55062 -0.54120 -0.53696 -0.53073 -0.51917 -0.51153 -0.49722 -0.49643 -0.49168 -0.48967 -0.46232 -0.13434 -0.12157 -0.10656 -0.09114 -0.07353 -0.06526 -0.04778 -0.03275 -0.02900 -0.02467 -0.00706 -0.00362 0.00787 0.01000 0.01664 0.02608 0.03188 0.03688 0.03948 0.05097 0.05653 0.05835 0.06566 0.06681 0.07616 0.08171 0.08508 0.08803 0.09579 0.10353 0.10916 0.12648 0.13045 0.13540 0.13999 0.14393 0.14997 0.15168 0.16542 0.17447 0.17552 0.19110 0.19687 0.20243 0.20913 0.21612 0.22835 0.23452 0.25253 0.26244 0.27854 0.30914 0.32026 0.34249 0.34647 0.35128 0.36089 0.36908 0.37302 0.38277 0.38699 0.39164 0.40535 0.41067 0.41903 0.43137 0.43602 0.44632 0.47353 0.48652 0.51191 0.51710 0.52511 0.63897 0.74783 0.75661 0.78153 0.79182 0.80527 0.81663 0.82232 0.82959 0.84798 0.86748 0.87401 0.87867 0.88545 0.89486 0.90587 0.91306 0.92966 0.94667 0.96104 1.02112 1.05945 1.07379 1.09212 1.10942 1.12154 1.13724 1.15432 1.17180 1.18296 1.20549 1.21101 1.22221 1.23581 1.24112 1.24818 1.26715 1.27068 1.28092 1.28676 1.29989 1.30114 1.31199 1.32629 1.33277 1.33831 1.34900 1.36430 1.37795 1.40234 1.42158 1.44362 1.46613 1.48610 1.50692 1.52768 1.59820 1.61803 1.63140 1.65943 1.72404 1.74896 1.76371 1.81190 1.82921 1.84054 1.86408 1.86981 1.88557 1.89319 1.90406 1.92070 1.94207 1.94992 2.03545 2.05816 2.08065 2.10549 2.12478 2.15413 2.16781 2.18504 2.19447 2.25719 2.29657 2.32631 2.36269 2.38964 2.42970 2.45713 2.50046 2.51708 2.54614 2.58294 2.58958 2.61811 2.68580 2.88962 2.95935 2.97047 2.98504 2.99828 3.02181 3.03406 3.03721 3.08266 3.11330 3.13364 3.14272 3.15295 3.16762 3.18884 3.20043 3.31557 3.47758 3.51132 3.52612 3.55679 3.57531 3.62885 3.63844 3.65285 3.66953 3.67758 3.67982 3.68875 3.69464 3.70710 3.71265 3.72729 3.74124 3.74716 3.76367 3.78257 3.83865 3.88661 3.95882 4.10255 4.11537 4.23618 4.51714 4.53711 4.76723 4.79825 4.81834 4.84107 4.87796 4.89193 5.12905 5.14468 5.20330 5.21857 5.34812 5.46124 5.47838 5.50036 5.54150 5.58437 5.66228 5.77493 6.15819 6.19211 6.20733 6.26547 6.29117 6.34059 6.41913 6.47487 6.52424 14.40778 49.68057 49.71934 49.72180 49.74296 49.75367 49.77581 66.68469 66.69701 66.70430 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.031766 -0.390107 -0.378128 -0.468243 -0.802236 0.395961 0.602913 0.326467 0.324478 0.326876 -0.657526 0.316682 -0.614023 0.558116 0.456067 0.482357 -0.635913 0.329304 -0.611691 0.318644 -0.596424 0.339172 0.345489 1.00000 -3.5090 1.6233 0.2566 3.8747 17.2190 -32.2885 -49.0624 -6.7334 -1.7938 1.0916 38.5963 -10.9112 -27.6851 -6.7334 -1.7938 1.0916 -93.4032 -0.3407 7.4923 -73.5219 103.0494 3.7026 31.4332 14.9317 13.3194 25.8522 -1233.9148 -425.6195 -270.5867 -190.4331 79.9336 -124.0158 -3.6571 24.6666 13.2609 -83.6797 -283.4615 -102.3584 -20.6998 -29.8578 40.5961 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF27 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9021747 RMSD=1.306e-09 Dipole=-0.9870476,1.0918806,0.3967962 Quadrupole=18.4040762,-0.0110195,-18.3930568,-15.8427107,-7.1455903,6.5872272 PG=C01 [X(B1F3H13O6)] 0 0.2858855847 -0.7046075517 -0.1961662612 0 -0.2619451987 0.4759806149 -0.7638208319 0 1.1569818698 -0.3741932992 0.8258480146 0 -0.7487945847 -1.5477212653 0.2295975676 0 1.036950602 -1.4299438812 -1.2832633771 0 -1.729104632 1.1026804531 -0.4879944198 0 2.152637943 -1.2972448193 -1.3662178972 0 3.1226681699 -0.1157173686 1.3866729878 0 -2.6207498621 3.94890336 1.6834397008 0 -3.958976923 -1.1809435019 1.3438111047 0 3.4294175621 -1.1607448026 -1.4001791431 0 3.7957934443 -0.6432632665 -2.1265607399 0 -2.6579582689 1.2854073915 -0.1912551911 0 -2.7486376807 2.1945079237 0.2423987271 0 3.7745988753 -0.8017628777 -0.5307535678 0 -2.9563298926 0.502530871 0.4230561102 0 -2.956758445 3.6084140357 0.847017363 0 -3.469362141 4.3088315495 0.4276506536 0 3.976677493 -0.1766342554 0.9374784235 0 4.6431538512 -0.4064387785 1.5932375823 0 -3.1384680084 -0.6800034218 1.2763143577 0 -2.4063590614 -1.3017018734 1.1292095402 0 0.7496670669 -2.3407626871 -1.4198485347 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.2859,-.7046,-.1962;-.2619,.476,-.7638;1.157,-.3742,.8258;-.7488,-1.5477,.2296;1.037,-1.4299,-1.2833;-1.7291,1.1027,-.488;2.1526,-1.2972,-1.3662;3.1227,-.1157,1.3867;-2.6208,3.9489,1.6834;-3.959,-1.1809,1.3438;3.4294,-1.1607,-1.4002;3.7958,-.6433,-2.1266;-2.658,1.2854,-.1913;-2.7486,2.1945,.2424;3.7746,-.8018,-.5308;-2.9563,.5025,.4231;-2.9568,3.6084,.847;-3.4694,4.3088,.4277;3.9767,-.1766,.9375;4.6432,-.4064,1.5932;-3.1385,-.68,1.2763;-2.4064,-1.3017,1.1292;.7497,-2.3408,-1.4198; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 654.0213092270 23 23 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0193498168 0.000000 1.419908 0.000000 1.382930 2.294166 0.000000 1.400956 2.306355 2.316175 0.000000 1.507313 2.364212 2.361645 2.343396 0.000000 2.722433 1.619071 3.498119 2.915575 3.833758 0.000000 2.281448 3.055720 2.578470 3.320795 1.126609 4.647456 0.000000 3.301440 4.053435 2.060402 4.286920 3.634002 5.342150 3.148869 0.000000 5.799708 4.859448 5.804816 5.985880 7.149273 3.689328 7.720603 7.042447 0.000000 4.540626 4.566788 5.205014 3.417787 5.650028 3.680052 6.686525 7.161441 5.312394 0.000000 3.396984 4.087784 3.276862 4.501486 2.410402 5.706621 1.284505 2.992110 8.498337 7.881514 0.000000 4.006200 4.424365 3.968935 5.198347 2.990189 6.021438 1.925038 3.615828 8.762199 8.512875 0.964183 0.000000 3.553365 2.593045 4.282819 3.442185 4.713594 0.992075 5.585022 6.153751 3.257311 3.183075 6.670930 7.008287 0.000000 4.219661 3.185821 4.710892 4.243090 5.458477 1.662832 6.229164 6.412389 2.273952 3.751227 7.219706 7.516282 1.011307 0.000000 3.506067 4.240358 2.979111 4.647115 2.907852 5.824044 1.890571 2.138270 8.268734 7.966553 1.001958 1.603799 6.771213 7.219974 0.000000 3.514624 2.944332 4.224952 3.018969 4.753133 1.642034 5.704581 6.185871 3.684924 2.164989 6.846053 7.307842 1.038893 1.714223 6.922163 0.000000 5.495919 4.434970 5.725772 5.642875 6.772951 3.093233 7.420905 7.149812 0.963554 4.918251 8.281184 8.515626 2.561962 1.551776 8.164501 3.134686 0.000000 6.294887 5.137886 6.594872 6.460644 7.494506 3.761158 8.139591 7.996951 1.557786 5.587191 8.991684 9.155857 3.191005 2.241456 8.916933 3.840722 0.963958 0.000000 3.896903 4.613702 2.828811 4.971022 3.891590 6.018685 3.144822 0.966860 7.816813 8.009267 2.594727 3.104641 6.886944 7.164867 1.608517 6.985162 7.899830 8.707631 0.000000 4.719815 5.513110 3.569779 5.677601 4.725095 6.871291 3.969204 1.561750 8.470032 8.640528 3.317028 3.822434 7.704090 7.951621 2.328520 7.742590 8.627546 9.455437 0.962819 0.000000 3.727600 3.711177 4.329819 2.749380 4.954591 2.876987 5.946408 6.287482 4.675528 0.963707 7.108576 7.724305 2.499498 3.079572 7.146385 1.469562 4.313680 5.071311 7.140972 7.792876 0.000000 3.059628 3.367823 3.694550 1.901933 4.206287 2.975748 5.197272 5.660653 5.284126 1.572024 6.361915 7.035643 2.915487 3.623130 6.419475 2.014045 4.948920 5.753281 6.484265 7.121267 0.971665 0.000000 2.095112 3.063948 3.012715 2.365370 0.964768 4.343957 1.749324 4.296338 7.781389 5.581606 2.928121 3.558066 5.125472 5.964049 3.508450 5.021457 7.366748 8.088916 4.544671 5.289569 5.014480 4.187821 0.000000 BF3H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.5808,-.5395,-.0922;-.2907,.2195,-.9172;1.0923,.2611,.9127;-.0968,-1.6605,.4047;1.7075,-1.0434,-.9573;-1.9094,.2254,-.8831;2.6832,-.4804,-.9761;2.6962,1.3772,1.5664;-4.1486,2.7401,.6247;-3.3252,-2.4795,1.1717;3.7965,.1589,-.9351;4.0375,.6703,-1.7162;-2.8694,.0538,-.7009;-3.3693,.8988,-.4583;3.8415,.7486,-.1263;-2.9288,-.6853,.0268;-4.1973,2.1755,-.1546;-4.8727,2.5374,-.7396;3.5636,1.6061,1.2059;4.1611,1.7654,1.9439;-2.7631,-1.7027,1.0741;-1.8341,-1.9856,1.1071;1.8199,-2.0014,-.9387; 1.2508175 0.3830118 0.3449724 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 4.02D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 549 549 549 549 549 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907503860718 -783.925961342000 -0.018457481282 -783.944582983694 -0.018621641694 -783.944763919146 -0.000180935452 -783.944776109626 -0.000012190479 -783.944777094739 -0.000000985113 -783.944777145234 -0.000000050495 -783.944777154644 -0.000000009410 -783.944777154692 -0.000000000048 -783.944777155 9 7.814143024997e+02 -3.155114999865e+03 9.357539608008e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT898.300S Wed Jun 28 10:27:52 2023 -24.78999 -24.78577 -24.77609 -19.33973 -19.30747 -19.30379 -19.29578 -19.29069 -19.26745 -6.99845 -1.34186 -1.30087 -1.29526 -1.24296 -1.20722 -1.19076 -1.18195 -1.17589 -1.15231 -0.75813 -0.74693 -0.73487 -0.72607 -0.71319 -0.70630 -0.70446 -0.68298 -0.66474 -0.64652 -0.63683 -0.59877 -0.58522 -0.56667 -0.55975 -0.55321 -0.54986 -0.54066 -0.53630 -0.52946 -0.51826 -0.51049 -0.49731 -0.49646 -0.49177 -0.48966 -0.46250 -0.13427 -0.12171 -0.10656 -0.09126 -0.07396 -0.06627 -0.04879 -0.03366 -0.03014 -0.02573 -0.00882 -0.00512 0.00591 0.00836 0.01395 0.02527 0.02943 0.03534 0.03695 0.04931 0.05359 0.05446 0.06240 0.06407 0.07413 0.07850 0.08298 0.08444 0.09141 0.09794 0.10294 0.12112 0.12733 0.12984 0.13644 0.14062 0.14531 0.14777 0.16113 0.16790 0.17084 0.18202 0.19166 0.19556 0.20082 0.20518 0.21442 0.22689 0.24226 0.25042 0.26845 0.27302 0.28559 0.29347 0.29991 0.32508 0.33057 0.33632 0.33975 0.34959 0.35161 0.35760 0.36644 0.37721 0.37867 0.38622 0.38883 0.39484 0.40548 0.43536 0.44446 0.45051 0.46844 0.47168 0.47771 0.48184 0.50379 0.50914 0.52427 0.53403 0.55470 0.56040 0.57022 0.58479 0.59508 0.60232 0.61386 0.62946 0.65569 0.66109 0.66307 0.67218 0.68524 0.69653 0.71203 0.72226 0.73074 0.74040 0.74533 0.74845 0.75557 0.77809 0.78768 0.81754 0.82502 0.84246 0.84464 0.84920 0.85219 0.86205 0.87590 0.88424 0.89933 0.90168 0.91088 0.92071 0.93368 0.93914 0.95054 0.96395 0.96505 0.98294 0.99593 1.00402 1.01095 1.01940 1.02771 1.02845 1.04513 1.05547 1.05768 1.07222 1.07863 1.08153 1.09225 1.09528 1.10701 1.11273 1.12272 1.13326 1.14345 1.16266 1.16555 1.18517 1.19681 1.20718 1.21249 1.22406 1.22736 1.24226 1.24585 1.26407 1.27387 1.27579 1.28686 1.29434 1.30214 1.31700 1.32821 1.33773 1.35199 1.36368 1.37108 1.38040 1.39720 1.41816 1.42239 1.43181 1.44606 1.45745 1.46312 1.47329 1.49399 1.52183 1.52494 1.53846 1.54376 1.56418 1.58233 1.59737 1.61086 1.63706 1.65663 1.67871 1.68162 1.69758 1.72835 1.75860 1.79034 1.79644 1.83264 1.85579 1.92148 1.94504 1.97723 2.01960 2.04659 2.08693 2.10580 2.11526 2.15661 2.20119 2.22041 2.34488 2.35624 2.43920 2.48124 2.52177 2.53506 2.55601 2.58351 2.59169 2.61037 2.61548 2.63412 2.64491 2.65667 2.66999 2.72354 2.76359 2.77034 2.80948 2.84266 2.89155 2.90020 2.95765 2.97318 3.01214 3.02772 3.05851 3.08410 3.09015 3.11269 3.12216 3.12674 3.14019 3.16519 3.17102 3.17514 3.19249 3.21976 3.23704 3.24585 3.25956 3.27222 3.27970 3.28901 3.29521 3.30944 3.33975 3.34825 3.36579 3.37946 3.38433 3.41661 3.44858 3.54079 3.61270 3.62349 3.66498 3.66802 3.67390 3.77417 3.80805 3.82162 3.82876 3.83943 3.85020 3.85153 3.92477 3.93624 3.93997 3.95059 3.97211 4.01013 4.08199 4.09842 4.13731 4.17828 4.18685 4.19097 4.20206 4.23673 4.34322 4.41316 4.44896 4.46794 4.50040 4.50650 4.52354 4.53479 4.54207 4.55623 4.57089 4.58657 4.59424 4.62058 4.62464 4.63806 4.65731 4.69255 4.70235 4.72648 4.73598 4.77634 4.79272 4.81257 4.82060 4.83123 4.84028 4.87696 4.91095 4.93045 4.94455 4.96290 4.97195 4.97894 4.99428 4.99883 5.02912 5.04807 5.06873 5.06903 5.07030 5.08127 5.08995 5.10069 5.10784 5.12340 5.13566 5.14387 5.18299 5.19167 5.21742 5.25199 5.26263 5.28831 5.29693 5.30384 5.30583 5.32172 5.33866 5.38275 5.38661 5.39291 5.40669 5.42664 5.45685 5.46733 5.47177 5.53233 5.56655 5.57490 5.59494 5.61070 5.62690 5.64179 5.64948 5.65335 5.69406 5.69766 5.79238 5.98662 6.23928 6.32556 6.33933 6.37633 6.43965 6.44963 6.50765 6.51254 6.51884 6.52070 6.53520 6.54310 6.56070 6.58740 6.59359 6.62056 6.64492 6.68416 6.74415 6.75095 6.77041 6.79760 6.83539 6.84817 6.85464 6.86275 6.86766 6.89167 6.90358 6.91682 6.96505 6.97636 7.02586 7.04564 7.10295 7.20780 7.24197 7.28569 7.31846 7.34165 7.58148 7.89248 7.91421 14.16135 14.17427 14.20348 14.22074 14.22864 14.23361 14.24537 14.25538 14.26948 14.27843 14.29029 14.29879 14.30900 14.31460 14.31562 14.33408 14.37563 14.43337 14.52070 14.52574 14.53047 14.54617 14.61861 14.67106 14.75756 14.80322 14.84812 14.89796 14.92262 14.93861 15.86653 19.20143 19.21850 19.22312 19.22916 19.23998 19.25017 19.26249 19.31222 19.34860 19.37316 19.40601 19.44061 19.46676 19.49844 19.52764 49.79141 49.83870 49.84704 49.88709 49.89145 49.99288 66.84619 66.93067 66.95474 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.117130 -0.428822 -0.384144 -0.433354 -0.839837 0.404624 0.680753 0.343872 0.252465 0.268670 -0.678306 0.257060 -0.671504 0.558303 0.499647 0.575040 -0.494856 0.258383 -0.584030 0.264829 -0.594894 0.364344 0.264626 1.00000 -3.4737 1.6362 0.1621 3.8432 17.5189 -32.4118 -48.7271 -6.4908 -1.9373 1.0231 38.7256 -11.2052 -27.5204 -6.4908 -1.9373 1.0231 -90.6592 -0.0764 6.9088 -71.0067 101.0918 2.8823 29.9680 14.4850 13.0184 25.6933 -1224.9710 -428.1931 -270.4101 -182.5319 77.5035 -119.3008 -3.2753 22.9729 12.4292 -88.8133 -283.2294 -103.1077 -20.5630 -28.9563 39.5846 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF27 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9447772 RMSD=8.453e-09 Dipole=-0.9752797,1.0982433,0.3590941 Quadrupole=18.5633266,-0.2941055,-18.2692211,-15.8172772,-7.2639789,6.5010243 PG=C01 [X(B1F3H13O6)] 0 0.2858855847 -0.7046075517 -0.1961662612 0 -0.2619451987 0.4759806149 -0.7638208319 0 1.1569818698 -0.3741932992 0.8258480146 0 -0.7487945847 -1.5477212653 0.2295975676 0 1.036950602 -1.4299438812 -1.2832633771 0 -1.729104632 1.1026804531 -0.4879944198 0 2.152637943 -1.2972448193 -1.3662178972 0 3.1226681699 -0.1157173686 1.3866729878 0 -2.6207498621 3.94890336 1.6834397008 0 -3.958976923 -1.1809435019 1.3438111047 0 3.4294175621 -1.1607448026 -1.4001791431 0 3.7957934443 -0.6432632665 -2.1265607399 0 -2.6579582689 1.2854073915 -0.1912551911 0 -2.7486376807 2.1945079237 0.2423987271 0 3.7745988753 -0.8017628777 -0.5307535678 0 -2.9563298926 0.502530871 0.4230561102 0 -2.956758445 3.6084140357 0.847017363 0 -3.469362141 4.3088315495 0.4276506536 0 3.976677493 -0.1766342554 0.9374784235 0 4.6431538512 -0.4064387785 1.5932375823 0 -3.1384680084 -0.6800034218 1.2763143577 0 -2.4063590614 -1.3017018734 1.1292095402 0 0.7496670669 -2.3407626871 -1.4198485347