Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF58 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:.3814,-.3353,-.0777;.0436,-.5204,1.2579;-.7883,.0142,-.8076;1.3457,.621,-.2521;.8907,-1.629,-.6409;-1.9051,.9587,-.2955;1.9781,-1.7308,-1.0361;3.9003,.8282,-.106;-1.7208,1.8405,3.1412;-5.58,.4844,.1247;3.1281,-1.8281,-1.4419;3.1925,-1.7741,-2.4014;-2.5834,1.4995,.1997;-2.3894,1.3896,1.2129;3.7103,-1.1135,-1.0367;-3.5301,1.2243,-.0534;-1.9959,1.1006,2.5912;-1.2568,.4779,2.5639;4.4403,.0602,-.3104;5.3403,.3615,-.4528;-4.9292,.8256,-.4944;-5.3992,1.3869,-1.1175;.5631,-2.4268,-.2116; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141268/Gau-7370.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141268/" 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/ CONF58 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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.3901 1.4223 1.3693 1.5 1.5497 1.1615 0.9634 0.9989 1.2234 0.9609 0.9621 0.9609 0.9632 1.0069 1.0374 1.0179 1.4622 1.5614 1.5202 0.9669 0.9597 0.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 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 22 109.0231 112.7363 109.1737 110.0096 107.3688 108.3825 124.9503 121.4157 115.5584 113.4143 112.8834 110.7046 108.8129 107.4484 111.2187 112.8385 117.6378 107.025 107.8409 115.9124 107.9184 127.2609 121.9757 107.0816 119.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 18 8 1 1 23 18 8 1 1 23 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 169.5997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3298 172.9464 172.3788 179.797 181.6674 179.7529 181.983 179.043 182.8675 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 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 39.4652 -84.6345 157.6192 -117.4474 26.4762 124.4962 -91.5802 5.6966 149.6202 -20.9173 -142.1189 -100.6466 21.5276 114.9914 -122.8345 -29.0812 -172.4703 94.0731 -49.316 117.6283 -2.2252 -121.3475 118.799 120.3685 -101.2966 -0.8995 137.4354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 650.2330543530 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= 2.74D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 57 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00047 0.00152 0.00170 0.00202 0.00268 0.00369 0.00782 0.00875 0.01093 0.01419 0.01576 0.01686 0.02089 0.02304 0.02539 0.02722 0.02803 0.03132 0.03417 0.03472 0.04164 0.04800 0.05608 0.06158 0.07313 0.08708 0.10388 0.10698 0.10995 0.11634 0.12465 0.12595 0.13235 0.13951 0.15206 0.15346 0.15688 0.16057 0.16759 0.17124 0.19005 0.21116 0.23912 0.25876 0.27050 0.38963 0.41441 0.43408 0.44779 0.45700 0.47499 0.49471 0.54282 0.54717 0.54902 0.55213 0.55251 0.55420 0.56129 0.60175 1.09406 1.71030 -2.48798488e-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 2.64715 2.68219 2.61657 2.84564 3.07998 2.13320 1.82353 1.87340 2.42238 1.82716 1.82113 1.82094 1.82210 1.89432 1.96596 1.91170 2.76770 3.03490 2.93069 1.83729 1.81942 1.82161 1.91805 1.95948 1.87378 1.91590 1.87788 1.91660 2.19085 2.07609 1.98726 1.97741 2.04079 1.93638 1.90698 1.87813 1.95851 1.98077 2.16735 1.89713 1.92066 1.91974 1.88654 2.23977 2.22901 1.88196 2.17043 2.86700 3.09874 2.98165 2.91624 3.19424 3.13614 3.11551 3.18598 3.15814 3.17089 0.69069 -1.47254 2.72562 -2.58072 -0.17845 1.63876 -2.24215 -0.44582 1.95645 -0.31146 -2.43739 -1.90524 0.29667 1.99350 -2.08777 0.04153 2.36518 2.26186 -1.69767 2.30153 0.03600 -1.84843 2.16923 1.25797 -1.96220 -0.90217 2.16085 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 0.00001 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 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00000 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00005 -0.00001 -0.00001 0.00001 0.00004 0.00005 -0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00002 -0.00000 -0.00004 0.00003 0.00003 -0.00000 -0.00001 -0.00003 0.00001 -0.00006 -0.00009 -0.00009 -0.00009 0.00008 0.00009 0.00009 0.00009 0.00009 0.00009 -0.00007 -0.00018 -0.00016 -0.00013 -0.00016 -0.00013 0.00006 0.00004 0.00012 0.00011 0.00017 0.00015 0.00026 0.00024 -0.00045 0.00010 -0.00054 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00007 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00004 0.00001 -0.00000 -0.00008 -0.00000 0.00001 -0.00002 0.00006 -0.00001 0.00002 -0.00002 0.00001 -0.00005 0.00000 0.00012 -0.00009 0.00002 -0.00020 -0.00001 0.00007 -0.00003 -0.00005 -0.00037 -0.00039 -0.00038 -0.00005 -0.00007 -0.00005 -0.00006 -0.00006 -0.00007 0.00048 0.00041 -0.00020 -0.00016 -0.00019 -0.00015 0.00019 0.00023 0.00022 0.00026 -0.00018 -0.00014 -0.00014 -0.00010 0.00009 0.00024 0.00003 0.00018 0.00001 0.00002 -0.00002 -0.00001 -0.00006 -0.00004 0.00000 0.00001 0.00006 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00003 -0.00007 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00006 0.00001 0.00001 -0.00002 0.00006 0.00000 0.00000 0.00005 0.00005 0.00005 -0.00011 0.00001 0.00004 -0.00001 0.00005 -0.00004 0.00002 -0.00000 0.00002 -0.00003 0.00000 0.00008 -0.00006 0.00005 -0.00020 -0.00003 0.00003 -0.00003 -0.00010 -0.00046 -0.00048 -0.00047 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 0.00040 0.00023 -0.00036 -0.00029 -0.00035 -0.00028 0.00025 0.00027 0.00034 0.00036 -0.00001 0.00001 0.00012 0.00014 -0.00036 0.00034 -0.00051 0.00019 2.64715 2.68221 2.61655 2.84563 3.07992 2.13316 1.82353 1.87341 2.42245 1.82717 1.82112 1.82094 1.82209 1.89433 1.96597 1.91170 2.76765 3.03487 2.93062 1.83728 1.81942 1.82161 1.91806 1.95949 1.87376 1.91590 1.87788 1.91660 2.19091 2.07610 1.98727 1.97739 2.04086 1.93638 1.90699 1.87818 1.95855 1.98082 2.16724 1.89714 1.92070 1.91973 1.88659 2.23974 2.22904 1.88196 2.17044 2.86697 3.09875 2.98173 2.91618 3.19429 3.13594 3.11549 3.18602 3.15812 3.17079 0.69023 -1.47302 2.72515 -2.58069 -0.17843 1.63880 -2.24213 -0.44578 1.95648 -0.31106 -2.43716 -1.90560 0.29638 1.99314 -2.08806 0.04178 2.36546 2.26220 -1.69731 2.30152 0.03600 -1.84830 2.16937 1.25761 -1.96185 -0.90267 2.16104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.000668 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.273765e-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 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4008 1.4194 1.3846 1.5058 1.6299 1.1288 0.965 0.9914 1.2819 0.9669 0.9637 0.9636 0.9642 1.0024 1.0403 1.0116 1.4646 1.606 1.5509 0.9723 0.9628 0.964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 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 22 109.8962 112.2698 107.3595 109.7729 107.5948 109.8129 125.5267 118.951 113.8617 113.2972 116.9287 110.9464 109.2621 107.6087 112.2141 113.4897 124.18 108.6973 110.0458 109.9929 108.0906 128.3296 127.713 107.8285 124.3562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 5 13 11 13 3 5 13 11 6 7 14 15 16 6 7 14 15 13 11 17 19 21 13 11 17 19 18 8 1 1 23 18 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 164.267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.5448 170.836 167.0884 183.0167 179.6878 178.5058 182.5433 180.9482 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 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 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 3 3 3 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 39.5735 -84.3704 156.1665 -147.8644 -10.2244 93.8941 -128.466 -25.5435 112.0964 -17.8453 -139.6521 -109.1622 16.9982 114.2191 -119.6206 2.3796 135.5151 129.5949 -97.2696 131.8679 2.0625 -105.907 124.2876 72.0763 -112.4256 -51.6904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0191516241 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:.3813,-.3353,-.0777;.0436,-.5204,1.2579;-.7883,.0142,-.8076;1.3457,.621,-.2522;.8907,-1.629,-.6409;-1.9051,.9587,-.2955;1.9781,-1.7308,-1.0361;3.9003,.8282,-.106;-1.7208,1.8405,3.1412;-5.58,.4844,.1247;3.1281,-1.8281,-1.4419;3.1925,-1.7741,-2.4014;-2.5834,1.4995,.1997;-2.3894,1.3896,1.2129;3.7103,-1.1135,-1.0367;-3.5301,1.2243,-.0534;-1.9959,1.1006,2.5912;-1.2568,.4779,2.5639;4.4403,.0602,-.3104;5.3403,.3615,-.4528;-4.9292,.8256,-.4944;-5.3992,1.3869,-1.1175;.5631,-2.4268,-.2116; 0.000000 1.390078 0.000000 1.422297 2.290003 0.000000 1.369316 2.297537 2.287092 0.000000 1.500038 2.356290 2.355171 2.328230 0.000000 2.636223 2.897932 1.549664 3.268609 3.825123 0.000000 2.327150 3.235775 3.278812 2.558440 1.161529 4.781363 0.000000 3.706431 4.307341 4.810181 2.567129 3.921954 5.809967 3.332918 0.000000 4.417551 3.497619 4.449475 4.733464 5.758578 3.552837 6.624663 6.570069 0.000000 6.020862 5.823966 4.904156 6.937339 6.849984 3.729142 7.961182 9.489360 5.082526 0.000000 3.410907 4.302784 4.374356 3.254336 2.384861 5.866332 1.223377 3.071961 7.614191 9.145153 0.000000 3.920743 4.987829 4.645989 3.710323 2.901546 6.155365 1.827757 3.541467 8.241758 9.404210 0.963153 0.000000 3.497583 3.478592 2.538281 4.051404 4.750035 0.998865 5.724464 6.525525 3.084345 3.164758 6.810956 7.130422 0.000000 3.509726 3.093460 2.921897 4.085143 4.827760 1.641778 5.819835 6.450988 2.090202 3.490474 6.917011 7.364103 1.037433 0.000000 3.550652 4.366013 4.643451 3.035647 2.893578 6.031247 1.838892 2.161568 7.461753 9.498008 1.006903 1.602185 6.925803 6.966539 0.000000 4.210960 4.187417 3.090356 4.917013 5.294254 1.664245 6.327612 7.441132 3.722802 2.186621 7.454976 7.726342 1.017857 1.712311 7.671705 0.000000 3.851827 2.926565 3.767009 4.413770 5.121482 2.891616 6.080090 6.489573 0.962081 4.394215 7.148400 7.753073 2.494723 1.462247 7.115129 3.059921 0.000000 3.212933 2.095948 3.435300 3.837129 4.395579 2.971120 5.320055 5.817756 1.550862 4.963892 6.371165 7.037182 2.897075 1.984778 6.337877 3.546188 0.966880 0.000000 4.084844 4.704062 5.252420 3.145551 3.944948 6.408748 3.129966 0.960859 7.283042 10.038761 2.562787 3.048612 7.187804 7.122733 1.561379 8.059079 7.136338 6.394769 0.000000 5.021696 5.635557 6.148675 4.008013 4.878174 7.271669 4.002764 1.552950 8.059983 10.936265 3.265955 3.601526 8.031540 7.973708 2.274499 8.921189 7.976992 7.255012 0.959686 0.000000 5.451874 5.441563 4.231211 6.282915 6.317971 3.033536 7.385084 8.838027 4.953997 0.960899 8.535792 8.738211 2.537450 3.111829 8.870990 1.520165 4.266259 4.791759 9.402521 10.280038 0.000000 6.120608 6.237314 4.820858 6.843212 6.991784 3.614943 8.009491 9.371033 5.645647 1.546026 9.119032 9.244329 3.110689 3.806497 9.446767 2.156909 5.041703 5.615928 9.961328 10.808801 0.961349 0.000000 2.103592 2.462470 2.853037 3.146927 0.963367 4.190478 1.779477 4.662941 5.887849 6.806287 2.907174 3.483561 5.048237 5.031006 3.508658 5.487159 5.181374 4.410482 4.607370 5.536650 6.389238 7.135353 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:.5097,-.1182,.1977;.0112,.846,1.066;-.5712,-.8974,-.2997;1.2162,.4218,-.8436;1.4163,-1.0423,.9556;-1.9598,-.337,-.6984;2.5445,-1.1325,.6943;3.5737,1.3258,-1.307;-2.5819,3.037,.2244;-5.4122,-1.1795,.4319;3.7328,-1.2131,.4151;3.941,-1.9891,-.1161;-2.8257,.1455,-.8211;-2.7826,1.0117,-.2517;4.0392,-.3904,-.0781;-3.616,-.4481,-.578;-2.5651,2.1621,.6243;-1.6987,2.0578,1.0407;4.3167,.9518,-.826;5.122,1.2076,-1.2811;-4.7747,-1.3789,-.2588;-5.2603,-1.784,-.9829;1.234,-1.1228,1.8981; 1.5935712 0.3477440 0.3194730 -24.78337 -24.77459 -24.76626 -19.32916 -19.30567 -19.30060 -19.29827 -19.29299 -19.28076 -6.99356 -1.33776 -1.29459 -1.28870 -1.23598 -1.20743 -1.19638 -1.18823 -1.17720 -1.16567 -0.75100 -0.74259 -0.72781 -0.71848 -0.71570 -0.71447 -0.70797 -0.69286 -0.66465 -0.64310 -0.62999 -0.59883 -0.58481 -0.56635 -0.55487 -0.55043 -0.54738 -0.53356 -0.52722 -0.52483 -0.51382 -0.50056 -0.49933 -0.49642 -0.49324 -0.48319 -0.47296 -0.13306 -0.12249 -0.10659 -0.09669 -0.07278 -0.06132 -0.04490 -0.03494 -0.03078 -0.02127 -0.00872 -0.00058 0.00223 0.01079 0.01736 0.02471 0.02919 0.03842 0.04841 0.05022 0.06072 0.06232 0.06650 0.06983 0.07549 0.08156 0.08459 0.09312 0.09899 0.11044 0.12116 0.12576 0.13188 0.13460 0.14419 0.14778 0.15793 0.16425 0.16840 0.17903 0.18399 0.19137 0.20237 0.20923 0.21549 0.22478 0.23072 0.23930 0.25212 0.26253 0.27955 0.29939 0.32426 0.33744 0.34342 0.35164 0.35768 0.36309 0.36555 0.37243 0.38588 0.39490 0.40406 0.40706 0.41845 0.43336 0.47218 0.47829 0.48489 0.49049 0.50188 0.51364 0.53076 0.63630 0.74583 0.75993 0.77078 0.78735 0.79785 0.81439 0.82324 0.83128 0.83933 0.85576 0.86789 0.87098 0.88613 0.89335 0.90027 0.90162 0.93746 0.94486 0.97769 1.02351 1.05780 1.07547 1.09912 1.10086 1.12094 1.12956 1.14673 1.16233 1.18702 1.19667 1.21192 1.22374 1.22731 1.24969 1.25504 1.26131 1.27269 1.27408 1.29285 1.29691 1.30928 1.31308 1.32079 1.33461 1.36098 1.36857 1.38808 1.40981 1.43026 1.44205 1.45225 1.46112 1.50120 1.53368 1.55801 1.57900 1.59651 1.60169 1.65874 1.70988 1.74664 1.77377 1.81209 1.82352 1.83655 1.85175 1.85675 1.88173 1.90025 1.91671 1.92995 1.93577 1.96863 1.98719 1.99929 2.08320 2.09452 2.11729 2.16058 2.17023 2.20370 2.22714 2.24127 2.29231 2.31543 2.38321 2.40092 2.41535 2.46168 2.48189 2.49804 2.55999 2.58632 2.61924 2.62576 2.71087 2.96449 2.96650 2.98537 2.99349 3.01481 3.01798 3.02187 3.05755 3.09537 3.11830 3.13028 3.14202 3.14556 3.17481 3.18105 3.21140 3.34138 3.43590 3.50016 3.51860 3.54511 3.56504 3.64026 3.65146 3.66167 3.67237 3.68063 3.69039 3.69112 3.70058 3.71288 3.71629 3.73453 3.74621 3.75441 3.78657 3.78744 3.86826 3.92628 3.98862 4.13009 4.14019 4.26051 4.52656 4.53248 4.78214 4.79684 4.80340 4.85622 4.89300 4.90248 5.12379 5.15088 5.21640 5.22449 5.36004 5.45865 5.46576 5.49819 5.56656 5.61099 5.68506 5.83876 6.16333 6.19546 6.21797 6.27712 6.30398 6.33849 6.41346 6.46260 6.51200 14.42897 49.68683 49.71464 49.71788 49.74745 49.76325 49.77856 66.69783 66.70814 66.71629 1-A. -3.0008 -0.1922 -1.1986 3.2370 37.6549 -38.6088 -52.0410 2.1904 -6.3293 -2.9770 55.3198 -20.9438 -34.3760 2.1904 -6.3293 -2.9770 -119.1900 30.7966 4.5485 -13.7704 -57.0746 -81.1718 9.3670 -5.7533 -10.1586 -22.4819 -352.9417 -345.4090 -204.0532 464.8314 -227.4706 -100.7160 8.8525 -8.2827 -17.6395 -287.2756 -416.1723 -103.1821 -10.8893 -3.4082 49.9223 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:.4879,-.5423,.2938;-.1078,-.8178,1.5314;-.4881,-.055,-.6143;1.5241,.3698,.4018;1.0092,-1.8446,-.2537;-1.6967,.9737,-.2436;1.9405,-1.8354,-.8916;3.3494,.9347,-.3683;-1.9268,1.4054,3.3749;-5.3369,.4937,-.6379;3.0255,-1.7876,-1.5726;2.9536,-1.9492,-2.5204;-2.3732,1.5186,.2342;-2.2886,1.3062,1.2491;3.5062,-.9213,-1.4203;-3.3059,1.3768,-.1311;-2.0195,.8296,2.6076;-1.279,.1998,2.5993;3.9695,.5604,-1.0089;4.8535,.8691,-.7848;-4.7396,1.2466,-.7078;-5.2095,1.9549,-1.1624;.9885,-2.5711,.381; 0.000000 1.400809 0.000000 1.419353 2.308700 0.000000 1.384630 2.312913 2.293784 0.000000 1.505849 2.342776 2.360997 2.366058 0.000000 2.712832 2.980683 1.629853 3.339833 3.907000 0.000000 2.277618 3.331962 3.024016 2.590201 1.128842 4.641142 0.000000 3.287610 4.316570 3.970709 2.060111 3.635150 5.047820 3.151597 0.000000 4.372256 3.413135 4.485055 4.671202 5.687597 3.651393 6.607659 6.486226 0.000000 5.989154 5.811126 4.879868 6.940430 6.774104 3.692860 7.645269 8.701734 5.344415 0.000000 3.387277 4.515817 4.033004 3.287326 2.409975 5.629359 1.281870 2.994359 7.693952 8.718234 0.000000 3.997391 5.202826 4.366492 3.995030 2.988237 5.945764 1.921565 3.620102 8.356156 8.845568 0.964212 0.000000 3.526517 3.503277 2.598010 4.066487 4.794705 0.991363 5.578922 5.783799 3.174260 3.254939 6.583347 6.927299 0.000000 3.469614 3.057226 2.926925 4.016387 4.802207 1.639849 5.686606 5.877214 2.158622 3.676018 6.765550 7.230988 1.040339 0.000000 3.491768 4.667416 4.165891 2.985930 2.906670 5.660924 1.888600 2.139147 7.610824 8.989773 1.002432 1.603836 6.577066 6.757782 0.000000 4.272672 4.219841 3.197396 4.962459 5.386248 1.662681 6.198438 6.674170 3.767541 2.271991 7.223337 7.480057 1.011626 1.716001 7.303947 0.000000 3.677350 2.743529 3.675397 4.199335 4.950958 2.873075 5.918522 6.139454 0.963699 4.653131 7.055212 7.664896 2.496569 1.464603 7.058622 3.074819 0.000000 2.997901 1.883448 3.319225 3.565814 4.189821 2.975830 5.166530 5.546955 1.573120 5.199330 6.315224 6.981673 2.920652 2.016562 6.349175 3.598408 0.972252 0.000000 3.877424 4.997683 4.517084 2.829520 3.888126 5.732509 3.141742 0.966893 7.395729 9.314015 2.592695 3.100775 6.533942 6.694638 1.605998 7.373399 7.001402 6.379257 0.000000 4.713163 5.729321 5.423587 3.569636 4.735454 6.573338 3.976320 1.562049 7.972623 10.198391 3.319637 3.816322 7.327018 7.438934 2.328975 8.201221 7.664772 7.036134 0.962795 0.000000 5.615157 5.543342 4.447303 6.421323 6.542952 3.090182 7.359102 8.102168 4.960355 0.963598 8.381559 8.525477 2.561475 3.136909 8.555779 1.550855 4.308657 4.899850 8.741235 9.600831 0.000000 6.388793 6.400861 5.160626 7.092236 7.343968 3.761199 8.097054 8.656008 5.627152 1.557724 9.054782 9.149963 3.191456 3.842864 9.181657 2.240908 5.065085 5.716625 9.285525 10.128426 0.963953 0.000000 2.091504 2.366306 3.082448 2.989367 0.964969 4.490664 1.751309 4.292600 5.768399 7.102264 2.929114 3.559043 5.296011 5.150362 3.507983 5.855701 5.056797 4.211865 4.541441 5.303992 6.969312 7.828275 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:.5793,.3036,.3998;-.1501,1.3778,.9254;-.294,-.7765,.1079;1.2855,.6556,-.7381;1.5329,-.1584,1.4697;-1.7856,-.6412,-.535;2.533,-.5834,1.1639;3.0022,.3076,-1.8225;-2.8316,2.8568,-.5816;-5.0058,-1.8135,.8411;3.6758,-1.0167,.7773;3.8385,-1.9625,.8705;-2.6652,-.3023,-.8421;-2.7273,.7008,-.5733;3.8625,-.7407,-.1681;-3.4331,-.8613,-.4939;-2.6112,2.071,-.0692;-1.7404,2.2018,.343;3.8141,-.1973,-1.6786;4.5186,.2183,-2.1866;-4.6346,-1.7329,-.0445;-5.1808,-2.2561,-.6421;1.5866,.436,2.228; 1.3744708 0.3632880 0.3449649 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 301 301 301 301 301 MxSgAt= 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= 2.36D-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 -1.18061387e+00 -7.56353006e-02 -4.71555056e-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 0.002512925 -0.004083742 -0.002868867 -0.004969484 -0.000039232 0.007590367 -0.004655488 0.000683686 -0.002754742 0.007419971 0.003693760 -0.001288940 -0.000195436 -0.002058739 0.000321791 -0.000772350 0.000567161 0.000001600 -0.002014875 0.001139840 0.000806508 -0.003264853 0.003283235 0.001076529 0.000163960 0.001854178 0.002809172 -0.002677266 -0.002163637 0.001995579 0.002290433 -0.000185620 -0.000215194 0.000682381 -0.000484678 -0.001856682 -0.000424080 0.000122234 -0.000588185 -0.000667342 0.000239556 -0.001542795 -0.000280433 -0.001032982 -0.000986888 0.002017710 0.000528409 0.000432202 -0.000886072 0.000376062 -0.000823959 0.003863495 -0.003490587 -0.000345173 -0.000556810 -0.002062971 -0.000179278 0.003671863 0.000928042 0.000254821 0.001649048 0.000272862 0.000258536 -0.001926653 0.001619234 -0.002853587 -0.000980640 0.000293930 0.000757183 0.007590367 0.002287564 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.902353596956 -783.902354126214 -0.000000529258 -783.902354129009 -0.000000002794 -783.902354131501 -0.000000002492 -783.902354131792 -0.000000000291 -783.902354131757 0.000000000035 -783.902354132 6 7.815399875003e+02 -3.156218780938e+03 9.361507799211e+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) PT14840.900S Wed Jun 28 08:48:40 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 1.003844 -0.409151 -0.408832 -0.388777 -0.790636 0.374589 0.594708 0.319603 0.315322 0.316701 -0.653180 0.316936 -0.598336 0.476571 0.493268 0.525122 -0.580013 0.342471 -0.612284 0.325431 -0.600149 0.321572 0.315219 1.00000 -24.79200 -24.78864 -24.77865 -19.34083 -19.30993 -19.30433 -19.29649 -19.29200 -19.26812 -7.00954 -1.34644 -1.30470 -1.29889 -1.24490 -1.21018 -1.19213 -1.18370 -1.17838 -1.15416 -0.76038 -0.74899 -0.73793 -0.72921 -0.71466 -0.70860 -0.70670 -0.68550 -0.66802 -0.64945 -0.64074 -0.59961 -0.58800 -0.56638 -0.56218 -0.55639 -0.54967 -0.54020 -0.53856 -0.53135 -0.51971 -0.51052 -0.49785 -0.49636 -0.49222 -0.48980 -0.46224 -0.13426 -0.12147 -0.10581 -0.09330 -0.07323 -0.06493 -0.04563 -0.03518 -0.02833 -0.02377 -0.00740 -0.00064 0.00705 0.01128 0.01793 0.02238 0.02683 0.03765 0.04248 0.04858 0.05606 0.05962 0.06611 0.07115 0.07973 0.08020 0.08665 0.08980 0.10000 0.10239 0.10417 0.12039 0.12638 0.13847 0.14223 0.14395 0.14745 0.15714 0.17141 0.17359 0.17635 0.18984 0.19290 0.20251 0.20757 0.21530 0.23003 0.23440 0.24415 0.26525 0.28273 0.30453 0.32234 0.33948 0.34802 0.35100 0.36276 0.37188 0.37546 0.37735 0.38753 0.38957 0.39534 0.40753 0.42347 0.43472 0.44464 0.45080 0.47724 0.48500 0.51064 0.51420 0.52804 0.64624 0.74255 0.75532 0.78128 0.79559 0.79630 0.81573 0.82063 0.83030 0.84952 0.86337 0.87335 0.87525 0.87938 0.89062 0.90869 0.91451 0.92829 0.94138 0.96541 1.01661 1.06163 1.08038 1.09233 1.11165 1.11440 1.13759 1.15469 1.17277 1.17762 1.19157 1.22293 1.22509 1.23122 1.24181 1.25181 1.26671 1.27019 1.27303 1.28898 1.29550 1.30324 1.31837 1.31959 1.32798 1.33917 1.34687 1.36140 1.38107 1.39359 1.43513 1.44470 1.46151 1.50215 1.50607 1.52771 1.58907 1.61812 1.63053 1.66130 1.72531 1.74336 1.77087 1.80852 1.82513 1.83890 1.86123 1.87118 1.88540 1.89938 1.90589 1.90815 1.94479 1.95208 2.03546 2.05882 2.08123 2.10152 2.12630 2.15573 2.17011 2.18486 2.19501 2.25196 2.29987 2.32558 2.35928 2.38757 2.42772 2.46330 2.50644 2.51930 2.53925 2.58394 2.59703 2.62350 2.68641 2.89150 2.95840 2.97051 2.98569 2.99832 3.02177 3.03451 3.03882 3.08076 3.11317 3.13114 3.14483 3.15309 3.16817 3.18705 3.20094 3.32130 3.48048 3.51137 3.52734 3.55727 3.57480 3.63132 3.64125 3.65471 3.66906 3.67063 3.67819 3.69007 3.69583 3.70441 3.71375 3.72164 3.73930 3.74267 3.76869 3.77923 3.84271 3.87300 3.95441 4.10278 4.11535 4.23407 4.51744 4.53241 4.76677 4.79904 4.81752 4.83917 4.87696 4.89563 5.12598 5.13658 5.20282 5.21828 5.34649 5.46108 5.47853 5.50073 5.54169 5.57763 5.66612 5.77407 6.15968 6.18644 6.20732 6.26585 6.29123 6.34411 6.42255 6.47898 6.51830 14.40492 49.67943 49.71920 49.72281 49.74114 49.75541 49.77702 66.68415 66.69765 66.70347 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 1.016360 -0.466416 -0.371697 -0.373492 -0.802497 0.370336 0.603556 0.325277 0.325887 0.324760 -0.658304 0.316611 -0.601800 0.488333 0.457003 0.559999 -0.601800 0.340367 -0.612508 0.320207 -0.636183 0.328971 0.347030 1.00000 -1.49365230e+00 -5.11602661e-01 1.21529205e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7965 -1.3004 0.0309 4.0131 23.2345 -38.2228 -47.3962 6.7072 -0.5906 -5.2850 44.0294 -17.4280 -26.6014 6.7072 -0.5906 -5.2850 -131.9239 6.9334 4.6259 -48.7367 -100.8662 -36.3425 21.1268 5.9861 -5.5310 -6.1996 -881.0255 -328.8903 -284.4506 446.2839 -192.5014 -46.8759 -31.0224 -39.2326 -8.2597 -153.2573 -328.6732 -124.6487 -86.5723 59.5837 49.2663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9023541 4.242E-9 3.712E-6 29.7565117,-15.9612229,-13.7952888,-12.3888232,-3.0626645,5.2608937 C01 [X(B1F3H13O6)] -1.5185993 0.3804649 -0.2049019 0.000005255 0.000004102 -0.000005364 -0.000002625 -0.000000060 0.000005660 -0.000002504 0.000006441 0.000002199 0.000000687 -0.000004347 -0.000002031 0.000001498 0.000003515 0.000000793 0.000002059 -0.000007041 -0.000004463 -0.000006045 -0.000002599 0.000005009 -0.000007947 -0.000003707 -0.000000324 0.000000099 0.000002352 -0.000000019 -0.000004104 -0.000000321 -0.000002659 0.000003998 -0.000000062 -0.000001145 -0.000000093 -0.000002014 0.000001230 -0.000001117 0.000002968 -0.000005141 0.000001153 -0.000001236 0.000010005 0.000002186 0.000003500 0.000001272 -0.000002861 -0.000001141 -0.000001298 -0.000001425 0.000001072 -0.000006541 0.000000148 -0.000000128 0.000001312 0.000001686 0.000006296 0.000003840 0.000004136 -0.000003712 -0.000004510 0.000009981 -0.000000312 0.000004507 -0.000004289 -0.000001973 -0.000002338 0.000000123 -0.000001592 0.000000005 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:.4879,-.5423,.2938;-.1078,-.8178,1.5314;-.4881,-.055,-.6143;1.5241,.3698,.4018;1.0092,-1.8446,-.2537;-1.6967,.9737,-.2436;1.9405,-1.8354,-.8916;3.3494,.9347,-.3683;-1.9268,1.4054,3.3749;-5.3369,.4937,-.6379;3.0255,-1.7876,-1.5726;2.9536,-1.9492,-2.5204;-2.3732,1.5186,.2342;-2.2886,1.3062,1.2491;3.5062,-.9213,-1.4203;-3.3059,1.3768,-.1311;-2.0195,.8296,2.6076;-1.279,.1998,2.5993;3.9695,.5604,-1.0089;4.8535,.8691,-.7848;-4.7396,1.2466,-.7078;-5.2095,1.955,-1.1624;.9885,-2.5711,.381; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization basicity/ CONF58 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:.4879,-.5423,.2938;-.1078,-.8178,1.5314;-.4881,-.055,-.6143;1.5241,.3698,.4018;1.0092,-1.8446,-.2537;-1.6967,.9737,-.2436;1.9405,-1.8354,-.8916;3.3494,.9347,-.3683;-1.9268,1.4054,3.3749;-5.3369,.4937,-.6379;3.0255,-1.7876,-1.5726;2.9536,-1.9492,-2.5204;-2.3732,1.5186,.2342;-2.2886,1.3062,1.2491;3.5062,-.9213,-1.4203;-3.3059,1.3768,-.1311;-2.0195,.8296,2.6076;-1.279,.1998,2.5993;3.9695,.5604,-1.0089;4.8535,.8691,-.7848;-4.7396,1.2466,-.7078;-5.2095,1.9549,-1.1624;.9885,-2.5711,.381; Optimization basicity/ CONF58 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/CONF58/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 3 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4008 1.4194 1.3846 1.5058 1.6299 1.1288 0.965 0.9914 1.2819 0.9669 0.9637 0.9636 0.9642 1.0024 1.0403 1.0116 1.4646 1.606 1.5509 0.9723 0.9628 0.964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 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 22 109.8962 112.2698 107.3595 109.7729 107.5948 109.8129 125.5267 118.951 113.8617 113.2972 116.9287 110.9464 109.2621 107.6087 112.2141 113.4897 124.18 108.6973 110.0458 109.9929 108.0906 128.3296 127.713 107.8285 124.3562 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 5 13 11 13 3 5 13 11 13 6 7 14 15 16 6 7 14 15 16 13 11 17 19 21 13 11 17 19 21 18 8 1 1 23 18 8 1 1 23 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 164.267 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.5448 170.836 167.0884 183.0167 179.6878 178.5058 182.5433 180.9482 181.6785 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 4 5 2 2 3 3 4 4 1 1 1 1 23 23 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 3 3 3 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 39.5735 -84.3704 156.1665 -147.8644 -10.2244 93.8941 -128.466 -25.5435 112.0964 -17.8453 -139.6521 -109.1622 16.9982 114.2191 -119.6206 2.3796 135.5151 129.5949 -97.2696 131.8679 2.0625 -105.907 124.2876 72.0763 -112.4256 -51.6904 123.8077 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00039 0.00081 0.00096 0.00108 0.00150 0.00250 0.00425 0.00512 0.00704 0.00939 0.01028 0.01117 0.01145 0.01459 0.01657 0.02063 0.02095 0.02242 0.02333 0.02556 0.02888 0.03035 0.03164 0.03673 0.03735 0.03992 0.04282 0.04316 0.05474 0.05682 0.05974 0.07637 0.07761 0.08274 0.08334 0.08970 0.09298 0.09991 0.10394 0.10411 0.13634 0.16539 0.17524 0.24993 0.26368 0.27999 0.29298 0.34347 0.39486 0.40159 0.41305 0.43250 0.49646 0.51979 0.52916 0.53251 0.53363 0.53547 0.53771 0.53902 0.58728 0.97002 Angle between quadratic step and forces= 76.61 degrees. 1 2 3 0.00131629 0.00000199 0.00000000 0.00000046 0.00000001 0.00000001 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 2.64715 2.68219 2.61657 2.84564 3.07998 2.13320 1.82353 1.87340 2.42238 1.82716 1.82113 1.82094 1.82210 1.89432 1.96596 1.91170 2.76770 3.03490 2.93069 1.83729 1.81942 1.82161 1.91805 1.95948 1.87378 1.91590 1.87788 1.91660 2.19085 2.07609 1.98726 1.97741 2.04079 1.93638 1.90698 1.87813 1.95851 1.98077 2.16735 1.89713 1.92066 1.91974 1.88654 2.23977 2.22901 1.88196 2.17043 2.86700 3.09874 2.98165 2.91624 3.19424 3.13614 3.11551 3.18598 3.15814 3.17089 0.69069 -1.47254 2.72562 -2.58072 -0.17845 1.63876 -2.24215 -0.44582 1.95645 -0.31146 -2.43739 -1.90524 0.29667 1.99350 -2.08777 0.04153 2.36518 2.26186 -1.69767 2.30153 0.03600 -1.84843 2.16923 1.25797 -1.96220 -0.90217 2.16085 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 0.00001 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 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00007 0.00007 -0.00019 -0.00017 0.00000 0.00001 0.00027 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00005 -0.00001 -0.00017 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00006 -0.00004 0.00007 0.00001 -0.00007 0.00041 -0.00007 0.00000 -0.00008 0.00003 0.00009 -0.00001 0.00005 0.00005 0.00001 -0.00007 0.00001 -0.00001 -0.00018 0.00006 -0.00018 0.00010 -0.00005 -0.00002 0.00014 0.00001 0.00008 0.00008 0.00009 -0.00028 -0.00001 -0.00004 0.00003 -0.00006 -0.00214 -0.00224 -0.00220 0.00058 0.00035 0.00063 0.00040 0.00058 0.00035 0.00168 0.00149 -0.00095 -0.00085 -0.00076 -0.00066 0.00051 0.00015 0.00064 0.00028 -0.00046 -0.00040 -0.00034 -0.00027 -0.00021 0.00028 -0.00035 0.00013 0.00003 -0.00001 -0.00007 0.00007 -0.00019 -0.00017 0.00000 0.00001 0.00027 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00005 -0.00001 -0.00017 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00006 -0.00004 0.00007 0.00001 -0.00007 0.00041 -0.00007 0.00000 -0.00008 0.00003 0.00009 -0.00001 0.00005 0.00005 0.00001 -0.00007 0.00001 -0.00001 -0.00018 0.00006 -0.00018 0.00010 -0.00005 -0.00002 0.00014 0.00001 0.00008 0.00008 0.00009 -0.00028 -0.00001 -0.00004 0.00003 -0.00006 -0.00214 -0.00224 -0.00220 0.00058 0.00035 0.00063 0.00040 0.00058 0.00035 0.00168 0.00149 -0.00095 -0.00085 -0.00076 -0.00066 0.00051 0.00015 0.00064 0.00028 -0.00046 -0.00040 -0.00034 -0.00027 -0.00021 0.00028 -0.00035 0.00013 2.64718 2.68218 2.61650 2.84572 3.07979 2.13303 1.82353 1.87341 2.42266 1.82717 1.82113 1.82094 1.82209 1.89433 1.96601 1.91169 2.76753 3.03488 2.93069 1.83728 1.81942 1.82161 1.91802 1.95954 1.87374 1.91597 1.87789 1.91653 2.19126 2.07602 1.98726 1.97732 2.04082 1.93647 1.90697 1.87817 1.95855 1.98078 2.16728 1.89713 1.92065 1.91956 1.88660 2.23959 2.22911 1.88191 2.17041 2.86714 3.09875 2.98173 2.91632 3.19434 3.13586 3.11551 3.18594 3.15817 3.17082 0.68855 -1.47478 2.72342 -2.58014 -0.17810 1.63939 -2.24175 -0.44523 1.95681 -0.30978 -2.43590 -1.90619 0.29582 1.99274 -2.08844 0.04204 2.36533 2.26250 -1.69740 2.30107 0.03560 -1.84876 2.16895 1.25776 -1.96192 -0.90252 2.16099 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.004442 0.001316 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.563320e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 654.6451124811 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) -0.0194530962 0.000000 1.400809 0.000000 1.419353 2.308700 0.000000 1.384630 2.312913 2.293784 0.000000 1.505849 2.342776 2.360997 2.366058 0.000000 2.712832 2.980683 1.629853 3.339833 3.907000 0.000000 2.277618 3.331962 3.024016 2.590201 1.128842 4.641142 0.000000 3.287610 4.316570 3.970709 2.060111 3.635150 5.047820 3.151597 0.000000 4.372256 3.413135 4.485055 4.671202 5.687597 3.651393 6.607659 6.486226 0.000000 5.989154 5.811126 4.879868 6.940430 6.774104 3.692860 7.645269 8.701734 5.344415 0.000000 3.387277 4.515817 4.033004 3.287326 2.409975 5.629359 1.281870 2.994359 7.693952 8.718234 0.000000 3.997391 5.202826 4.366492 3.995030 2.988237 5.945764 1.921565 3.620102 8.356156 8.845568 0.964212 0.000000 3.526517 3.503277 2.598010 4.066487 4.794705 0.991363 5.578922 5.783799 3.174260 3.254939 6.583347 6.927299 0.000000 3.469614 3.057226 2.926925 4.016387 4.802207 1.639849 5.686606 5.877214 2.158622 3.676018 6.765550 7.230988 1.040339 0.000000 3.491768 4.667416 4.165891 2.985930 2.906670 5.660924 1.888600 2.139147 7.610824 8.989773 1.002432 1.603836 6.577066 6.757782 0.000000 4.272672 4.219841 3.197396 4.962459 5.386248 1.662681 6.198438 6.674170 3.767541 2.271991 7.223337 7.480057 1.011626 1.716001 7.303947 0.000000 3.677350 2.743529 3.675397 4.199335 4.950958 2.873075 5.918522 6.139454 0.963699 4.653131 7.055212 7.664896 2.496569 1.464603 7.058622 3.074819 0.000000 2.997901 1.883448 3.319225 3.565814 4.189821 2.975830 5.166530 5.546955 1.573120 5.199330 6.315224 6.981673 2.920652 2.016562 6.349175 3.598408 0.972252 0.000000 3.877424 4.997683 4.517084 2.829520 3.888126 5.732509 3.141742 0.966893 7.395729 9.314015 2.592695 3.100775 6.533942 6.694638 1.605998 7.373399 7.001402 6.379257 0.000000 4.713163 5.729321 5.423587 3.569636 4.735454 6.573338 3.976320 1.562049 7.972623 10.198391 3.319637 3.816322 7.327018 7.438934 2.328975 8.201221 7.664772 7.036134 0.962795 0.000000 5.615157 5.543342 4.447303 6.421323 6.542952 3.090182 7.359102 8.102168 4.960355 0.963598 8.381559 8.525477 2.561475 3.136909 8.555779 1.550855 4.308657 4.899850 8.741235 9.600831 0.000000 6.388793 6.400861 5.160626 7.092236 7.343968 3.761199 8.097054 8.656008 5.627152 1.557724 9.054782 9.149963 3.191456 3.842864 9.181657 2.240908 5.065085 5.716625 9.285525 10.128426 0.963953 0.000000 2.091504 2.366306 3.082448 2.989367 0.964969 4.490664 1.751309 4.292600 5.768399 7.102264 2.929114 3.559043 5.296011 5.150362 3.507983 5.855701 5.056797 4.211865 4.541441 5.303992 6.969312 7.828275 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:.5793,.3036,.3998;-.1501,1.3778,.9254;-.294,-.7765,.1079;1.2855,.6556,-.7381;1.5329,-.1584,1.4697;-1.7856,-.6412,-.535;2.533,-.5834,1.1639;3.0022,.3076,-1.8225;-2.8316,2.8568,-.5816;-5.0058,-1.8135,.8411;3.6758,-1.0167,.7773;3.8385,-1.9625,.8705;-2.6652,-.3023,-.8421;-2.7273,.7008,-.5733;3.8625,-.7407,-.1681;-3.4331,-.8613,-.4939;-2.6112,2.071,-.0692;-1.7404,2.2018,.343;3.8141,-.1973,-1.6786;4.5186,.2183,-2.1866;-4.6346,-1.7329,-.0445;-5.1808,-2.2561,-.6421;1.5866,.436,2.228; 1.3744708 0.3632880 0.3449649 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= 2.36D-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 -783.902354131797 -783.902354132 1 7.815399877126e+02 -3.156218789328e+03 9.361507880985e+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= 2.77D+01 1.17D+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= 1.85D+00 1.77D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.82D-02 1.27D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.67D-05 7.49D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 7.51D-08 3.04D-05. 47 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 6.73D-11 8.07D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 5.49D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 395 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.257 -1.112 60.808 -1.559 -0.789 57.996 75.730 -0.834 72.618 -1.772 -0.411 70.398 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2692.300S Wed Jun 28 08:54:19 2023 -24.79200 -24.78864 -24.77865 -19.34083 -19.30993 -19.30433 -19.29649 -19.29200 -19.26812 -7.00954 -1.34644 -1.30470 -1.29889 -1.24490 -1.21018 -1.19213 -1.18370 -1.17838 -1.15416 -0.76038 -0.74899 -0.73793 -0.72921 -0.71466 -0.70860 -0.70670 -0.68550 -0.66802 -0.64945 -0.64074 -0.59961 -0.58800 -0.56638 -0.56218 -0.55639 -0.54967 -0.54020 -0.53856 -0.53135 -0.51971 -0.51052 -0.49785 -0.49636 -0.49222 -0.48980 -0.46224 -0.13426 -0.12147 -0.10581 -0.09330 -0.07323 -0.06493 -0.04563 -0.03518 -0.02833 -0.02377 -0.00740 -0.00064 0.00705 0.01128 0.01793 0.02238 0.02683 0.03765 0.04248 0.04858 0.05606 0.05962 0.06611 0.07115 0.07973 0.08020 0.08665 0.08980 0.10000 0.10239 0.10417 0.12039 0.12638 0.13847 0.14223 0.14395 0.14745 0.15714 0.17141 0.17359 0.17635 0.18984 0.19290 0.20251 0.20757 0.21530 0.23003 0.23440 0.24415 0.26525 0.28273 0.30453 0.32234 0.33948 0.34802 0.35100 0.36276 0.37188 0.37546 0.37735 0.38753 0.38957 0.39534 0.40753 0.42347 0.43472 0.44464 0.45080 0.47724 0.48500 0.51064 0.51420 0.52804 0.64624 0.74255 0.75532 0.78128 0.79559 0.79630 0.81573 0.82063 0.83030 0.84952 0.86337 0.87335 0.87525 0.87938 0.89062 0.90869 0.91451 0.92829 0.94138 0.96541 1.01661 1.06163 1.08038 1.09233 1.11165 1.11440 1.13759 1.15469 1.17277 1.17762 1.19157 1.22293 1.22509 1.23122 1.24181 1.25181 1.26671 1.27019 1.27303 1.28898 1.29550 1.30324 1.31837 1.31959 1.32798 1.33917 1.34687 1.36140 1.38107 1.39359 1.43513 1.44470 1.46151 1.50215 1.50607 1.52771 1.58907 1.61812 1.63053 1.66130 1.72531 1.74336 1.77087 1.80852 1.82513 1.83890 1.86123 1.87118 1.88540 1.89938 1.90589 1.90815 1.94479 1.95208 2.03546 2.05882 2.08123 2.10152 2.12630 2.15573 2.17011 2.18486 2.19501 2.25196 2.29987 2.32558 2.35928 2.38757 2.42772 2.46330 2.50644 2.51930 2.53925 2.58394 2.59703 2.62350 2.68641 2.89150 2.95840 2.97051 2.98569 2.99832 3.02177 3.03451 3.03882 3.08076 3.11317 3.13114 3.14483 3.15309 3.16817 3.18705 3.20094 3.32130 3.48048 3.51137 3.52734 3.55727 3.57480 3.63132 3.64125 3.65471 3.66906 3.67063 3.67819 3.69007 3.69583 3.70441 3.71375 3.72164 3.73930 3.74267 3.76869 3.77923 3.84271 3.87300 3.95441 4.10278 4.11535 4.23407 4.51744 4.53241 4.76677 4.79904 4.81752 4.83917 4.87696 4.89563 5.12598 5.13658 5.20282 5.21828 5.34649 5.46108 5.47853 5.50073 5.54169 5.57763 5.66612 5.77407 6.15968 6.18644 6.20732 6.26585 6.29123 6.34411 6.42255 6.47898 6.51830 14.40492 49.67943 49.71920 49.72281 49.74114 49.75541 49.77702 66.68415 66.69765 66.70347 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 1.016360 -0.466416 -0.371697 -0.373492 -0.802497 0.370336 0.603556 0.325277 0.325887 0.324760 -0.658304 0.316611 -0.601800 0.488333 0.457003 0.559999 -0.601800 0.340367 -0.612508 0.320207 -0.636183 0.328971 0.347030 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 1.016360 -0.466416 -0.371697 -0.373492 0.148088 0.115310 0.816868 0.064454 0.032977 0.017548 1.00000 -1.49365230e+00 -5.11602550e-01 1.21526663e-02 7.12570283e+01 -1.11180855e+00 6.08080946e+01 -1.55903843e+00 -7.89024372e-01 5.79964631e+01 -4.1967 -1.5457 -0.8532 -0.0010 -0.0005 0.0006 13.0164 17.6410 21.8603 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 -783.9023541 9.913E-10 3.711E-6 0.1716859 0.1912638 -783.7110903 -783.7101462 -783.7819741 29.7565116,-15.9612225,-13.795289,-12.388824,-3.0626647,5.2608947 C01 [X(B1F3H13O6)] -1.5185992 0.3804651 -0.2049018 2.1787266 -0.166571 -0.1540506 -0.2001451 1.8885464 0.0711227 -0.0431174 0.0175326 1.7656602 -0.7224303 0.0738382 0.3214559 0.0726794 -0.525577 0.021687 0.390941 -0.0111895 -0.9803586 -1.0805201 0.3505863 -0.1333982 0.4077015 -0.6468816 0.058012 -0.245906 0.1171103 -0.6248666 -0.9518135 -0.2468768 0.0538253 -0.3069919 -0.7150762 -0.0314369 0.0138331 -0.029711 -0.4505005 -1.1579574 0.1433178 0.4722135 0.2167296 -0.9133778 -0.1948859 0.48418 -0.2107248 -0.811744 0.8175897 -0.3171137 -0.1701086 -0.3642603 0.539003 0.0689447 -0.2351467 0.1122925 0.354342 1.3883355 -0.0088047 -0.7923896 0.0673042 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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 46 654.6451124811 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) -0.0194530962 0.000000 1.400809 0.000000 1.419353 2.308700 0.000000 1.384630 2.312913 2.293784 0.000000 1.505849 2.342776 2.360997 2.366058 0.000000 2.712832 2.980683 1.629853 3.339833 3.907000 0.000000 2.277618 3.331962 3.024016 2.590201 1.128842 4.641142 0.000000 3.287610 4.316570 3.970709 2.060111 3.635150 5.047820 3.151597 0.000000 4.372256 3.413135 4.485055 4.671202 5.687597 3.651393 6.607659 6.486226 0.000000 5.989154 5.811126 4.879868 6.940430 6.774104 3.692860 7.645269 8.701734 5.344415 0.000000 3.387277 4.515817 4.033004 3.287326 2.409975 5.629359 1.281870 2.994359 7.693952 8.718234 0.000000 3.997391 5.202826 4.366492 3.995030 2.988237 5.945764 1.921565 3.620102 8.356156 8.845568 0.964212 0.000000 3.526517 3.503277 2.598010 4.066487 4.794705 0.991363 5.578922 5.783799 3.174260 3.254939 6.583347 6.927299 0.000000 3.469614 3.057226 2.926925 4.016387 4.802207 1.639849 5.686606 5.877214 2.158622 3.676018 6.765550 7.230988 1.040339 0.000000 3.491768 4.667416 4.165891 2.985930 2.906670 5.660924 1.888600 2.139147 7.610824 8.989773 1.002432 1.603836 6.577066 6.757782 0.000000 4.272672 4.219841 3.197396 4.962459 5.386248 1.662681 6.198438 6.674170 3.767541 2.271991 7.223337 7.480057 1.011626 1.716001 7.303947 0.000000 3.677350 2.743529 3.675397 4.199335 4.950958 2.873075 5.918522 6.139454 0.963699 4.653131 7.055212 7.664896 2.496569 1.464603 7.058622 3.074819 0.000000 2.997901 1.883448 3.319225 3.565814 4.189821 2.975830 5.166530 5.546955 1.573120 5.199330 6.315224 6.981673 2.920652 2.016562 6.349175 3.598408 0.972252 0.000000 3.877424 4.997683 4.517084 2.829520 3.888126 5.732509 3.141742 0.966893 7.395729 9.314015 2.592695 3.100775 6.533942 6.694638 1.605998 7.373399 7.001402 6.379257 0.000000 4.713163 5.729321 5.423587 3.569636 4.735454 6.573338 3.976320 1.562049 7.972623 10.198391 3.319637 3.816322 7.327018 7.438934 2.328975 8.201221 7.664772 7.036134 0.962795 0.000000 5.615157 5.543342 4.447303 6.421323 6.542952 3.090182 7.359102 8.102168 4.960355 0.963598 8.381559 8.525477 2.561475 3.136909 8.555779 1.550855 4.308657 4.899850 8.741235 9.600831 0.000000 6.388793 6.400861 5.160626 7.092236 7.343968 3.761199 8.097054 8.656008 5.627152 1.557724 9.054782 9.149963 3.191456 3.842864 9.181657 2.240908 5.065085 5.716625 9.285525 10.128426 0.963953 0.000000 2.091504 2.366306 3.082448 2.989367 0.964969 4.490664 1.751309 4.292600 5.768399 7.102264 2.929114 3.559043 5.296011 5.150362 3.507983 5.855701 5.056797 4.211865 4.541441 5.303992 6.969312 7.828275 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:.5793,.3036,.3998;-.1501,1.3778,.9254;-.294,-.7765,.1079;1.2855,.6556,-.7381;1.5329,-.1584,1.4697;-1.7856,-.6412,-.535;2.533,-.5834,1.1639;3.0022,.3076,-1.8225;-2.8316,2.8568,-.5816;-5.0058,-1.8135,.8411;3.6758,-1.0167,.7773;3.8385,-1.9625,.8705;-2.6652,-.3023,-.8421;-2.7273,.7008,-.5733;3.8625,-.7407,-.1681;-3.4331,-.8613,-.4939;-2.6112,2.071,-.0692;-1.7404,2.2018,.343;3.8141,-.1973,-1.6786;4.5186,.2183,-2.1866;-4.6346,-1.7329,-.0445;-5.1808,-2.2561,-.6421;1.5866,.436,2.228; 1.3744708 0.3632880 0.3449649 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= 2.36D-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 -783.902354131771 -783.902354132 1 7.815399868898e+02 -3.156218788797e+03 9.361507883900e+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. PT33.300S Wed Jun 28 08:54:23 2023 -24.79200 -24.78864 -24.77865 -19.34083 -19.30993 -19.30433 -19.29649 -19.29200 -19.26812 -7.00954 -1.34644 -1.30470 -1.29889 -1.24490 -1.21018 -1.19213 -1.18370 -1.17838 -1.15416 -0.76038 -0.74899 -0.73793 -0.72921 -0.71466 -0.70860 -0.70670 -0.68550 -0.66802 -0.64945 -0.64074 -0.59961 -0.58800 -0.56638 -0.56218 -0.55639 -0.54967 -0.54020 -0.53856 -0.53135 -0.51971 -0.51052 -0.49785 -0.49636 -0.49222 -0.48980 -0.46224 -0.13426 -0.12147 -0.10581 -0.09330 -0.07323 -0.06493 -0.04563 -0.03518 -0.02833 -0.02377 -0.00740 -0.00064 0.00705 0.01128 0.01793 0.02238 0.02683 0.03765 0.04248 0.04858 0.05606 0.05962 0.06611 0.07115 0.07973 0.08020 0.08665 0.08980 0.10000 0.10239 0.10417 0.12039 0.12638 0.13847 0.14223 0.14395 0.14745 0.15714 0.17141 0.17359 0.17635 0.18984 0.19290 0.20251 0.20757 0.21530 0.23003 0.23440 0.24415 0.26525 0.28273 0.30453 0.32234 0.33948 0.34802 0.35100 0.36276 0.37188 0.37546 0.37735 0.38753 0.38957 0.39534 0.40753 0.42347 0.43472 0.44464 0.45080 0.47724 0.48500 0.51064 0.51420 0.52804 0.64624 0.74255 0.75532 0.78128 0.79559 0.79630 0.81573 0.82063 0.83030 0.84952 0.86337 0.87335 0.87525 0.87938 0.89062 0.90869 0.91451 0.92829 0.94138 0.96541 1.01661 1.06163 1.08038 1.09233 1.11165 1.11440 1.13759 1.15469 1.17277 1.17762 1.19157 1.22293 1.22509 1.23122 1.24181 1.25181 1.26671 1.27019 1.27303 1.28898 1.29550 1.30324 1.31837 1.31959 1.32798 1.33917 1.34687 1.36140 1.38107 1.39359 1.43513 1.44470 1.46151 1.50215 1.50607 1.52771 1.58907 1.61812 1.63053 1.66130 1.72531 1.74336 1.77087 1.80852 1.82513 1.83890 1.86123 1.87118 1.88540 1.89938 1.90589 1.90815 1.94479 1.95208 2.03546 2.05882 2.08123 2.10152 2.12630 2.15573 2.17011 2.18486 2.19501 2.25196 2.29987 2.32558 2.35928 2.38757 2.42772 2.46330 2.50644 2.51930 2.53925 2.58394 2.59703 2.62350 2.68641 2.89150 2.95840 2.97051 2.98569 2.99832 3.02177 3.03451 3.03882 3.08076 3.11317 3.13114 3.14483 3.15309 3.16817 3.18705 3.20094 3.32130 3.48048 3.51137 3.52734 3.55727 3.57480 3.63132 3.64125 3.65471 3.66906 3.67063 3.67819 3.69007 3.69583 3.70441 3.71375 3.72164 3.73930 3.74267 3.76869 3.77923 3.84271 3.87300 3.95441 4.10278 4.11535 4.23407 4.51744 4.53241 4.76677 4.79904 4.81752 4.83917 4.87696 4.89563 5.12598 5.13658 5.20282 5.21828 5.34649 5.46108 5.47853 5.50073 5.54169 5.57763 5.66612 5.77407 6.15968 6.18644 6.20732 6.26585 6.29123 6.34411 6.42255 6.47898 6.51830 14.40492 49.67943 49.71920 49.72281 49.74114 49.75541 49.77702 66.68415 66.69765 66.70347 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 1.016360 -0.466416 -0.371697 -0.373493 -0.802497 0.370336 0.603556 0.325277 0.325887 0.324760 -0.658304 0.316611 -0.601800 0.488333 0.457003 0.559999 -0.601800 0.340367 -0.612508 0.320207 -0.636183 0.328971 0.347030 1.00000 -3.7965 -1.3004 0.0309 4.0131 23.2345 -38.2228 -47.3962 6.7072 -0.5906 -5.2850 44.0294 -17.4280 -26.6014 6.7072 -0.5906 -5.2850 -131.9240 6.9334 4.6259 -48.7367 -100.8662 -36.3425 21.1268 5.9861 -5.5310 -6.1996 -881.0255 -328.8903 -284.4506 446.2839 -192.5013 -46.8759 -31.0224 -39.2325 -8.2597 -153.2573 -328.6732 -124.6487 -86.5723 59.5837 49.2663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF58 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9023541 RMSD=1.081e-09 Dipole=-1.5185995,0.3804648,-0.204902 Quadrupole=29.7565119,-15.9612232,-13.7952887,-12.3888239,-3.0626657,5.2608938 PG=C01 [X(B1F3H13O6)] 0 0.48788719 -0.5422745694 0.2938457266 0 -0.1078456271 -0.817798528 1.5313654853 0 -0.4880716636 -0.055014193 -0.6142537268 0 1.5240675629 0.3698040242 0.4017523559 0 1.0091905182 -1.8445760228 -0.2537272038 0 -1.69669227 0.9737116377 -0.2436070002 0 1.9404940366 -1.8354142484 -0.891593675 0 3.3494370749 0.9347114365 -0.3682883277 0 -1.9267687748 1.4053715119 3.3748739989 0 -5.3369317502 0.4937186351 -0.6379120642 0 3.0254626984 -1.7875853603 -1.5725825167 0 2.9535770814 -1.949153376 -2.5204396593 0 -2.3731905008 1.5185510713 0.2342012311 0 -2.2886207901 1.3061553599 1.2491110558 0 3.5062420304 -0.9212505906 -1.4203180346 0 -3.3058516716 1.376765327 -0.1310752012 0 -2.0195232857 0.82964866 2.6076357038 0 -1.2789577853 0.1997538303 2.5992879314 0 3.9694522758 0.5604381402 -1.0088992746 0 4.8534904949 0.8690583719 -0.7848344989 0 -4.739604908 1.2466087705 -0.7077565457 0 -5.2094772885 1.9549503015 -1.1623744469 0 0.9884739905 -2.5711185171 0.3809940602 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=checkguess=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:.4879,-.5423,.2938;-.1078,-.8178,1.5314;-.4881,-.055,-.6143;1.5241,.3698,.4018;1.0092,-1.8446,-.2537;-1.6967,.9737,-.2436;1.9405,-1.8354,-.8916;3.3494,.9347,-.3683;-1.9268,1.4054,3.3749;-5.3369,.4937,-.6379;3.0255,-1.7876,-1.5726;2.9536,-1.9492,-2.5204;-2.3732,1.5186,.2342;-2.2886,1.3062,1.2491;3.5062,-.9213,-1.4203;-3.3059,1.3768,-.1311;-2.0195,.8296,2.6076;-1.279,.1998,2.5993;3.9695,.5604,-1.0089;4.8535,.8691,-.7848;-4.7396,1.2466,-.7078;-5.2095,1.9549,-1.1624;.9885,-2.5711,.381; 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/ CONF58 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 46 654.6451124811 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) -0.0194530962 0.000000 1.400809 0.000000 1.419353 2.308700 0.000000 1.384630 2.312913 2.293784 0.000000 1.505849 2.342776 2.360997 2.366058 0.000000 2.712832 2.980683 1.629853 3.339833 3.907000 0.000000 2.277618 3.331962 3.024016 2.590201 1.128842 4.641142 0.000000 3.287610 4.316570 3.970709 2.060111 3.635150 5.047820 3.151597 0.000000 4.372256 3.413135 4.485055 4.671202 5.687597 3.651393 6.607659 6.486226 0.000000 5.989154 5.811126 4.879868 6.940430 6.774104 3.692860 7.645269 8.701734 5.344415 0.000000 3.387277 4.515817 4.033004 3.287326 2.409975 5.629359 1.281870 2.994359 7.693952 8.718234 0.000000 3.997391 5.202826 4.366492 3.995030 2.988237 5.945764 1.921565 3.620102 8.356156 8.845568 0.964212 0.000000 3.526517 3.503277 2.598010 4.066487 4.794705 0.991363 5.578922 5.783799 3.174260 3.254939 6.583347 6.927299 0.000000 3.469614 3.057226 2.926925 4.016387 4.802207 1.639849 5.686606 5.877214 2.158622 3.676018 6.765550 7.230988 1.040339 0.000000 3.491768 4.667416 4.165891 2.985930 2.906670 5.660924 1.888600 2.139147 7.610824 8.989773 1.002432 1.603836 6.577066 6.757782 0.000000 4.272672 4.219841 3.197396 4.962459 5.386248 1.662681 6.198438 6.674170 3.767541 2.271991 7.223337 7.480057 1.011626 1.716001 7.303947 0.000000 3.677350 2.743529 3.675397 4.199335 4.950958 2.873075 5.918522 6.139454 0.963699 4.653131 7.055212 7.664896 2.496569 1.464603 7.058622 3.074819 0.000000 2.997901 1.883448 3.319225 3.565814 4.189821 2.975830 5.166530 5.546955 1.573120 5.199330 6.315224 6.981673 2.920652 2.016562 6.349175 3.598408 0.972252 0.000000 3.877424 4.997683 4.517084 2.829520 3.888126 5.732509 3.141742 0.966893 7.395729 9.314015 2.592695 3.100775 6.533942 6.694638 1.605998 7.373399 7.001402 6.379257 0.000000 4.713163 5.729321 5.423587 3.569636 4.735454 6.573338 3.976320 1.562049 7.972623 10.198391 3.319637 3.816322 7.327018 7.438934 2.328975 8.201221 7.664772 7.036134 0.962795 0.000000 5.615157 5.543342 4.447303 6.421323 6.542952 3.090182 7.359102 8.102168 4.960355 0.963598 8.381559 8.525477 2.561475 3.136909 8.555779 1.550855 4.308657 4.899850 8.741235 9.600831 0.000000 6.388793 6.400861 5.160626 7.092236 7.343968 3.761199 8.097054 8.656008 5.627152 1.557724 9.054782 9.149963 3.191456 3.842864 9.181657 2.240908 5.065085 5.716625 9.285525 10.128426 0.963953 0.000000 2.091504 2.366306 3.082448 2.989367 0.964969 4.490664 1.751309 4.292600 5.768399 7.102264 2.929114 3.559043 5.296011 5.150362 3.507983 5.855701 5.056797 4.211865 4.541441 5.303992 6.969312 7.828275 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:.5793,.3036,.3998;-.1501,1.3778,.9254;-.294,-.7765,.1079;1.2855,.6556,-.7381;1.5329,-.1584,1.4697;-1.7856,-.6412,-.535;2.533,-.5834,1.1639;3.0022,.3076,-1.8225;-2.8316,2.8568,-.5816;-5.0058,-1.8135,.8411;3.6758,-1.0167,.7773;3.8385,-1.9625,.8705;-2.6652,-.3023,-.8421;-2.7273,.7008,-.5733;3.8625,-.7407,-.1681;-3.4331,-.8613,-.4939;-2.6112,2.071,-.0692;-1.7404,2.2018,.343;3.8141,-.1973,-1.6786;4.5186,.2183,-2.1866;-4.6346,-1.7329,-.0445;-5.1808,-2.2561,-.6421;1.5866,.436,2.228; 1.3744708 0.3632880 0.3449649 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= 2.36D-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 -783.902354131772 -783.902354132 1 7.815399868898e+02 -3.156218788797e+03 9.361507883900e+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 08:56:24 2023 -24.79200 -24.78864 -24.77865 -19.34083 -19.30993 -19.30433 -19.29649 -19.29200 -19.26812 -7.00954 -1.34644 -1.30470 -1.29889 -1.24490 -1.21018 -1.19213 -1.18370 -1.17838 -1.15416 -0.76038 -0.74899 -0.73793 -0.72921 -0.71466 -0.70860 -0.70670 -0.68550 -0.66802 -0.64945 -0.64074 -0.59961 -0.58800 -0.56638 -0.56218 -0.55639 -0.54967 -0.54020 -0.53856 -0.53135 -0.51971 -0.51052 -0.49785 -0.49636 -0.49222 -0.48980 -0.46224 -0.13426 -0.12147 -0.10581 -0.09330 -0.07323 -0.06493 -0.04563 -0.03518 -0.02833 -0.02377 -0.00740 -0.00064 0.00705 0.01128 0.01793 0.02238 0.02683 0.03765 0.04248 0.04858 0.05606 0.05962 0.06611 0.07115 0.07973 0.08020 0.08665 0.08980 0.10000 0.10239 0.10417 0.12039 0.12638 0.13847 0.14223 0.14395 0.14745 0.15714 0.17141 0.17359 0.17635 0.18984 0.19290 0.20251 0.20757 0.21530 0.23003 0.23440 0.24415 0.26525 0.28273 0.30453 0.32234 0.33948 0.34802 0.35100 0.36276 0.37188 0.37546 0.37735 0.38753 0.38957 0.39534 0.40753 0.42347 0.43472 0.44464 0.45080 0.47724 0.48500 0.51064 0.51420 0.52804 0.64624 0.74255 0.75532 0.78128 0.79559 0.79630 0.81573 0.82063 0.83030 0.84952 0.86337 0.87335 0.87525 0.87938 0.89062 0.90869 0.91451 0.92829 0.94138 0.96541 1.01661 1.06163 1.08038 1.09233 1.11165 1.11440 1.13759 1.15469 1.17277 1.17762 1.19157 1.22293 1.22509 1.23122 1.24181 1.25181 1.26671 1.27019 1.27303 1.28898 1.29550 1.30324 1.31837 1.31959 1.32798 1.33917 1.34687 1.36140 1.38107 1.39359 1.43513 1.44470 1.46151 1.50215 1.50607 1.52771 1.58907 1.61812 1.63053 1.66130 1.72531 1.74336 1.77087 1.80852 1.82513 1.83890 1.86123 1.87118 1.88540 1.89938 1.90589 1.90815 1.94479 1.95208 2.03546 2.05882 2.08123 2.10152 2.12630 2.15573 2.17011 2.18486 2.19501 2.25196 2.29987 2.32558 2.35928 2.38757 2.42772 2.46330 2.50644 2.51930 2.53925 2.58394 2.59703 2.62350 2.68641 2.89150 2.95840 2.97051 2.98569 2.99832 3.02177 3.03451 3.03882 3.08076 3.11317 3.13114 3.14483 3.15309 3.16817 3.18705 3.20094 3.32130 3.48048 3.51137 3.52734 3.55727 3.57480 3.63132 3.64125 3.65471 3.66906 3.67063 3.67819 3.69007 3.69583 3.70441 3.71375 3.72164 3.73930 3.74267 3.76869 3.77923 3.84271 3.87300 3.95441 4.10278 4.11535 4.23407 4.51744 4.53241 4.76677 4.79904 4.81752 4.83917 4.87696 4.89563 5.12598 5.13658 5.20282 5.21828 5.34649 5.46108 5.47853 5.50073 5.54169 5.57763 5.66612 5.77407 6.15968 6.18644 6.20732 6.26585 6.29123 6.34411 6.42255 6.47898 6.51830 14.40492 49.67943 49.71920 49.72281 49.74114 49.75541 49.77702 66.68415 66.69765 66.70347 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 1.016360 -0.466416 -0.371697 -0.373493 -0.802497 0.370336 0.603556 0.325277 0.325887 0.324760 -0.658304 0.316611 -0.601800 0.488333 0.457003 0.559999 -0.601800 0.340367 -0.612508 0.320207 -0.636183 0.328971 0.347030 1.00000 -3.7965 -1.3004 0.0309 4.0131 23.2345 -38.2228 -47.3962 6.7072 -0.5906 -5.2850 44.0294 -17.4280 -26.6014 6.7072 -0.5906 -5.2850 -131.9240 6.9334 4.6259 -48.7367 -100.8662 -36.3425 21.1268 5.9861 -5.5310 -6.1996 -881.0255 -328.8903 -284.4506 446.2839 -192.5013 -46.8759 -31.0224 -39.2325 -8.2597 -153.2573 -328.6732 -124.6487 -86.5723 59.5837 49.2663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF58 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9023541 RMSD=1.081e-09 Dipole=-1.5185995,0.3804648,-0.204902 Quadrupole=29.7565119,-15.9612232,-13.7952887,-12.3888239,-3.0626657,5.2608938 PG=C01 [X(B1F3H13O6)] 0 0.48788719 -0.5422745694 0.2938457266 0 -0.1078456271 -0.817798528 1.5313654853 0 -0.4880716636 -0.055014193 -0.6142537268 0 1.5240675629 0.3698040242 0.4017523559 0 1.0091905182 -1.8445760228 -0.2537272038 0 -1.69669227 0.9737116377 -0.2436070002 0 1.9404940366 -1.8354142484 -0.891593675 0 3.3494370749 0.9347114365 -0.3682883277 0 -1.9267687748 1.4053715119 3.3748739989 0 -5.3369317502 0.4937186351 -0.6379120642 0 3.0254626984 -1.7875853603 -1.5725825167 0 2.9535770814 -1.949153376 -2.5204396593 0 -2.3731905008 1.5185510713 0.2342012311 0 -2.2886207901 1.3061553599 1.2491110558 0 3.5062420304 -0.9212505906 -1.4203180346 0 -3.3058516716 1.376765327 -0.1310752012 0 -2.0195232857 0.82964866 2.6076357038 0 -1.2789577853 0.1997538303 2.5992879314 0 3.9694522758 0.5604381402 -1.0088992746 0 4.8534904949 0.8690583719 -0.7848344989 0 -4.739604908 1.2466087705 -0.7077565457 0 -5.2094772885 1.9549503015 -1.1623744469 0 0.9884739905 -2.5711185171 0.3809940602 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:.4879,-.5423,.2938;-.1078,-.8178,1.5314;-.4881,-.055,-.6143;1.5241,.3698,.4018;1.0092,-1.8446,-.2537;-1.6967,.9737,-.2436;1.9405,-1.8354,-.8916;3.3494,.9347,-.3683;-1.9268,1.4054,3.3749;-5.3369,.4937,-.6379;3.0255,-1.7876,-1.5726;2.9536,-1.9492,-2.5204;-2.3732,1.5186,.2342;-2.2886,1.3062,1.2491;3.5062,-.9213,-1.4203;-3.3059,1.3768,-.1311;-2.0195,.8296,2.6076;-1.279,.1998,2.5993;3.9695,.5604,-1.0089;4.8535,.8691,-.7848;-4.7396,1.2466,-.7078;-5.2095,1.9549,-1.1624;.9885,-2.5711,.381; 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/ CONF58 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 46 654.6451124811 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) -0.0194530962 0.000000 1.400809 0.000000 1.419353 2.308700 0.000000 1.384630 2.312913 2.293784 0.000000 1.505849 2.342776 2.360997 2.366058 0.000000 2.712832 2.980683 1.629853 3.339833 3.907000 0.000000 2.277618 3.331962 3.024016 2.590201 1.128842 4.641142 0.000000 3.287610 4.316570 3.970709 2.060111 3.635150 5.047820 3.151597 0.000000 4.372256 3.413135 4.485055 4.671202 5.687597 3.651393 6.607659 6.486226 0.000000 5.989154 5.811126 4.879868 6.940430 6.774104 3.692860 7.645269 8.701734 5.344415 0.000000 3.387277 4.515817 4.033004 3.287326 2.409975 5.629359 1.281870 2.994359 7.693952 8.718234 0.000000 3.997391 5.202826 4.366492 3.995030 2.988237 5.945764 1.921565 3.620102 8.356156 8.845568 0.964212 0.000000 3.526517 3.503277 2.598010 4.066487 4.794705 0.991363 5.578922 5.783799 3.174260 3.254939 6.583347 6.927299 0.000000 3.469614 3.057226 2.926925 4.016387 4.802207 1.639849 5.686606 5.877214 2.158622 3.676018 6.765550 7.230988 1.040339 0.000000 3.491768 4.667416 4.165891 2.985930 2.906670 5.660924 1.888600 2.139147 7.610824 8.989773 1.002432 1.603836 6.577066 6.757782 0.000000 4.272672 4.219841 3.197396 4.962459 5.386248 1.662681 6.198438 6.674170 3.767541 2.271991 7.223337 7.480057 1.011626 1.716001 7.303947 0.000000 3.677350 2.743529 3.675397 4.199335 4.950958 2.873075 5.918522 6.139454 0.963699 4.653131 7.055212 7.664896 2.496569 1.464603 7.058622 3.074819 0.000000 2.997901 1.883448 3.319225 3.565814 4.189821 2.975830 5.166530 5.546955 1.573120 5.199330 6.315224 6.981673 2.920652 2.016562 6.349175 3.598408 0.972252 0.000000 3.877424 4.997683 4.517084 2.829520 3.888126 5.732509 3.141742 0.966893 7.395729 9.314015 2.592695 3.100775 6.533942 6.694638 1.605998 7.373399 7.001402 6.379257 0.000000 4.713163 5.729321 5.423587 3.569636 4.735454 6.573338 3.976320 1.562049 7.972623 10.198391 3.319637 3.816322 7.327018 7.438934 2.328975 8.201221 7.664772 7.036134 0.962795 0.000000 5.615157 5.543342 4.447303 6.421323 6.542952 3.090182 7.359102 8.102168 4.960355 0.963598 8.381559 8.525477 2.561475 3.136909 8.555779 1.550855 4.308657 4.899850 8.741235 9.600831 0.000000 6.388793 6.400861 5.160626 7.092236 7.343968 3.761199 8.097054 8.656008 5.627152 1.557724 9.054782 9.149963 3.191456 3.842864 9.181657 2.240908 5.065085 5.716625 9.285525 10.128426 0.963953 0.000000 2.091504 2.366306 3.082448 2.989367 0.964969 4.490664 1.751309 4.292600 5.768399 7.102264 2.929114 3.559043 5.296011 5.150362 3.507983 5.855701 5.056797 4.211865 4.541441 5.303992 6.969312 7.828275 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:.5793,.3036,.3998;-.1501,1.3778,.9254;-.294,-.7765,.1079;1.2855,.6556,-.7381;1.5329,-.1584,1.4697;-1.7856,-.6412,-.535;2.533,-.5834,1.1639;3.0022,.3076,-1.8225;-2.8316,2.8568,-.5816;-5.0058,-1.8135,.8411;3.6758,-1.0167,.7773;3.8385,-1.9625,.8705;-2.6652,-.3023,-.8421;-2.7273,.7008,-.5733;3.8625,-.7407,-.1681;-3.4331,-.8613,-.4939;-2.6112,2.071,-.0692;-1.7404,2.2018,.343;3.8141,-.1973,-1.6786;4.5186,.2183,-2.1866;-4.6346,-1.7329,-.0445;-5.1808,-2.2561,-.6421;1.5866,.436,2.228; 1.3744708 0.3632880 0.3449649 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= 4.52D-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 -783.907680804436 -783.944511555760 -0.036830751324 -783.944679586087 -0.000168030326 -783.944891338019 -0.000211751932 -783.944903027589 -0.000011689570 -783.944904015340 -0.000000987751 -783.944904066026 -0.000000050686 -783.944904075623 -0.000000009597 -783.944904075659 -0.000000000036 -783.944904076 9 7.814145329401e+02 -3.156350448027e+03 9.363653516261e+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. PT828.300S Wed Jun 28 08:58:08 2023 -24.79026 -24.78594 -24.77600 -19.33992 -19.30781 -19.30377 -19.29567 -19.29141 -19.26735 -6.99838 -1.34203 -1.30124 -1.29486 -1.24316 -1.20770 -1.19074 -1.18181 -1.17641 -1.15229 -0.75818 -0.74666 -0.73517 -0.72607 -0.71313 -0.70661 -0.70470 -0.68298 -0.66484 -0.64607 -0.63724 -0.59882 -0.58652 -0.56564 -0.56043 -0.55485 -0.54870 -0.54008 -0.53743 -0.53000 -0.51878 -0.50942 -0.49762 -0.49670 -0.49231 -0.48975 -0.46240 -0.13435 -0.12149 -0.10585 -0.09332 -0.07357 -0.06609 -0.04703 -0.03639 -0.02926 -0.02488 -0.00918 -0.00245 0.00575 0.00871 0.01655 0.02090 0.02553 0.03555 0.04047 0.04544 0.05152 0.05597 0.06153 0.06920 0.07587 0.07861 0.08355 0.08815 0.09468 0.09601 0.09912 0.11501 0.12059 0.13394 0.13782 0.14094 0.14461 0.15310 0.16582 0.16825 0.17065 0.18072 0.18347 0.19686 0.20058 0.20831 0.21572 0.22644 0.22947 0.24969 0.25968 0.27649 0.27987 0.29445 0.30432 0.32971 0.33026 0.33591 0.34461 0.34866 0.35696 0.35943 0.36382 0.37425 0.37585 0.38565 0.39568 0.40350 0.41326 0.43727 0.43936 0.45375 0.46601 0.47129 0.47831 0.48905 0.50387 0.51266 0.52489 0.53165 0.54001 0.56803 0.57117 0.58893 0.60168 0.60450 0.61799 0.62771 0.64428 0.65395 0.65792 0.67115 0.68697 0.69236 0.71145 0.72324 0.73062 0.73651 0.74538 0.75111 0.75805 0.78432 0.78631 0.81437 0.83032 0.83875 0.84097 0.84515 0.85460 0.86035 0.87697 0.88314 0.89084 0.90016 0.91731 0.91971 0.92482 0.94397 0.95407 0.96281 0.97226 0.97832 0.99460 0.99850 1.00931 1.01384 1.02315 1.03601 1.04899 1.05522 1.06077 1.06996 1.07597 1.08063 1.08783 1.09925 1.11053 1.11415 1.12513 1.13175 1.14319 1.15848 1.17159 1.18668 1.19181 1.20778 1.21008 1.21617 1.23365 1.24345 1.25041 1.26330 1.27228 1.27896 1.28306 1.30782 1.31978 1.32412 1.32686 1.35082 1.35646 1.36677 1.36837 1.37339 1.39032 1.41218 1.42352 1.42714 1.44636 1.46074 1.46643 1.47829 1.50662 1.52137 1.53068 1.53819 1.54629 1.55512 1.56906 1.60360 1.62309 1.64098 1.65521 1.67281 1.67968 1.70802 1.72637 1.75554 1.78769 1.80501 1.83109 1.86513 1.92423 1.94170 1.96338 2.03189 2.05978 2.08535 2.11046 2.11825 2.16200 2.18274 2.21695 2.33528 2.36902 2.43817 2.47549 2.50903 2.54479 2.56187 2.58459 2.58738 2.60566 2.61367 2.62794 2.64371 2.65746 2.67507 2.72897 2.76422 2.77197 2.81391 2.85208 2.89083 2.90519 2.94305 2.98229 3.01618 3.02883 3.05669 3.08068 3.09362 3.11197 3.12043 3.12692 3.13994 3.16471 3.16622 3.17600 3.19736 3.21556 3.24026 3.24592 3.26233 3.26706 3.28011 3.28649 3.29123 3.31227 3.33474 3.34872 3.36685 3.38093 3.38732 3.42489 3.45286 3.54022 3.60125 3.62355 3.66512 3.66750 3.68282 3.77486 3.81071 3.82256 3.82980 3.83937 3.85074 3.85082 3.91011 3.93765 3.94496 3.95858 3.96947 4.00780 4.08013 4.09669 4.13404 4.18075 4.18747 4.19015 4.20127 4.23172 4.33686 4.41271 4.44941 4.46903 4.49724 4.50110 4.52410 4.54189 4.54777 4.55488 4.58686 4.58765 4.60191 4.61815 4.62053 4.63226 4.66340 4.68128 4.69113 4.73074 4.73538 4.77881 4.79283 4.81130 4.82537 4.83690 4.85536 4.86717 4.91165 4.92228 4.93957 4.96796 4.96828 4.97755 4.99248 4.99917 5.02298 5.05265 5.06729 5.07159 5.07424 5.07825 5.09288 5.09710 5.10166 5.13134 5.13541 5.15245 5.18460 5.19051 5.21777 5.24961 5.25664 5.28713 5.29668 5.30275 5.31342 5.31722 5.33819 5.37923 5.38423 5.39173 5.40706 5.42478 5.46113 5.46730 5.47388 5.53688 5.56621 5.57349 5.58828 5.61091 5.63427 5.64283 5.65029 5.65258 5.69633 5.70137 5.79669 6.00968 6.25624 6.31024 6.33592 6.37558 6.44009 6.44159 6.50793 6.51432 6.52126 6.52260 6.53605 6.53803 6.55962 6.57480 6.60146 6.62019 6.64743 6.68262 6.73945 6.74795 6.77076 6.79793 6.83565 6.84776 6.85157 6.86495 6.87390 6.89258 6.90152 6.91986 6.96497 6.97013 7.03253 7.04143 7.09446 7.21652 7.23900 7.28091 7.32779 7.33723 7.58178 7.89291 7.91571 14.16171 14.17433 14.20323 14.22006 14.22770 14.23286 14.24303 14.25414 14.27034 14.27700 14.28830 14.30158 14.30690 14.31371 14.31627 14.33539 14.37535 14.43334 14.52021 14.52671 14.52979 14.54699 14.61897 14.66998 14.75875 14.80276 14.84674 14.89595 14.92258 14.93954 15.87017 19.20631 19.21429 19.22255 19.22769 19.24171 19.25234 19.26587 19.29640 19.33941 19.37724 19.41405 19.44827 19.46228 19.50248 19.52493 49.79158 49.83982 49.84742 49.88661 49.89299 49.99292 66.84174 66.93065 66.95416 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 1.135559 -0.417420 -0.447425 -0.377574 -0.856969 0.406609 0.678661 0.341000 0.268405 0.252400 -0.677820 0.257135 -0.684325 0.581872 0.499191 0.560358 -0.593276 0.358512 -0.581378 0.265166 -0.494028 0.258280 0.267066 1.00000 -3.7706 -1.3732 0.0451 4.0131 23.3151 -38.1845 -47.0360 6.2209 -0.3343 -5.0103 43.9502 -17.5493 -26.4009 6.2209 -0.3343 -5.0103 -128.0993 6.6330 4.6091 -47.9617 -99.1818 -35.7724 20.7683 5.5994 -5.3701 -6.0411 -887.0517 -331.4154 -284.5226 429.4645 -185.8972 -47.3395 -30.1040 -37.4542 -7.2896 -157.3860 -326.2558 -124.0718 -82.4179 58.7341 47.5484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF58 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9449041 RMSD=8.414e-09 Dipole=-1.5165565,0.3714985,-0.2344171 Quadrupole=29.4495931,-15.7335898,-13.7160033,-12.5283086,-3.4145116,5.1815961 PG=C01 [X(B1F3H13O6)] 0 0.48788719 -0.5422745694 0.2938457266 0 -0.1078456271 -0.817798528 1.5313654853 0 -0.4880716636 -0.055014193 -0.6142537268 0 1.5240675629 0.3698040242 0.4017523559 0 1.0091905182 -1.8445760228 -0.2537272038 0 -1.69669227 0.9737116377 -0.2436070002 0 1.9404940366 -1.8354142484 -0.891593675 0 3.3494370749 0.9347114365 -0.3682883277 0 -1.9267687748 1.4053715119 3.3748739989 0 -5.3369317502 0.4937186351 -0.6379120642 0 3.0254626984 -1.7875853603 -1.5725825167 0 2.9535770814 -1.949153376 -2.5204396593 0 -2.3731905008 1.5185510713 0.2342012311 0 -2.2886207901 1.3061553599 1.2491110558 0 3.5062420304 -0.9212505906 -1.4203180346 0 -3.3058516716 1.376765327 -0.1310752012 0 -2.0195232857 0.82964866 2.6076357038 0 -1.2789577853 0.1997538303 2.5992879314 0 3.9694522758 0.5604381402 -1.0088992746 0 4.8534904949 0.8690583719 -0.7848344989 0 -4.739604908 1.2466087705 -0.7077565457 0 -5.2094772885 1.9549503015 -1.1623744469 0 0.9884739905 -2.5711185171 0.3809940602