Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF56 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:.2202,-.4233,.7598;.1324,.5857,-.2318;.1143,.1321,2.0202;-.7436,-1.3736,.5249;1.5857,-1.0534,.6532;-1.3294,1.3443,-.2536;2.1429,-1.2263,-.2882;4.6934,.5453,-2.9884;-1.5972,1.2935,2.8135;-3.0422,-1.2862,-.3716;2.8438,-1.4773,-1.3413;2.5124,-2.1773,-1.911;-2.2696,1.5765,-.0459;-2.3241,1.735,.976;3.1568,-.718,-1.9037;-2.8461,.7572,-.3042;-2.3246,1.8115,2.4473;-2.3081,2.6725,2.8757;3.7615,.5039,-2.761;3.2945,1.0721,-3.3773;-3.5182,-.5032,-.6695;-4.4539,-.6456,-.4994;2.1515,-.9779,1.4294; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5141282/Gau-19967.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5141282/" 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/ CONF56 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4174 1.3814 1.3737 1.5077 1.647 1.1075 0.9635 0.9905 1.2897 0.9601 0.9652 0.9635 0.9614 0.9954 1.0356 1.0345 1.4733 1.6105 1.4744 0.9619 0.9596 0.9616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 2 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 110.3274 109.2281 107.7093 112.3597 107.5772 109.5185 113.0872 125.5273 116.2427 113.6671 161.3848 115.9932 118.9338 109.206 107.018 106.9116 109.771 110.5357 107.3679 119.4299 121.5508 107.1452 127.4735 113.1379 107.7999 121.7578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 21 1 2 1 21 1 2 1 -1 -1 -1 -1 -2 -2 -2 -2 183.0743 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.9572 182.1791 173.3699 182.3966 182.5753 176.5549 181.7464 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -64.0612 59.916 178.7863 -35.7597 118.6525 -154.6857 -0.2734 82.9246 -122.6631 -4.893 -70.7964 64.2378 133.3605 -91.6053 55.4007 -62.1673 128.2166 -76.1196 -93.4102 62.2536 -24.0849 100.8263 89.5618 -145.5271 42.3214 173.0082 -71.6414 59.0454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 308 660.0068109680 23 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.91D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 37 out of a maximum of 94 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00097 0.00145 0.00166 0.00213 0.00256 0.00322 0.00424 0.00444 0.00936 0.01422 0.01512 0.01743 0.02025 0.02691 0.02828 0.03046 0.03379 0.04064 0.04277 0.04695 0.05075 0.05464 0.06951 0.07898 0.08545 0.10191 0.10891 0.11479 0.11944 0.12309 0.12769 0.13341 0.13951 0.15301 0.15573 0.15899 0.16060 0.16482 0.16701 0.17616 0.17942 0.20581 0.25318 0.28638 0.32145 0.35473 0.38550 0.41139 0.43639 0.46770 0.48251 0.48452 0.49049 0.54015 0.54710 0.54908 0.55148 0.55170 0.55193 0.55494 0.55629 0.88099 -3.64102574e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.67806 2.62885 2.62005 2.85760 3.30246 2.03000 1.82376 1.86167 2.57470 1.82073 1.83176 1.83196 1.81919 1.86909 1.95091 1.95048 2.81391 3.15360 2.82111 1.82018 1.81991 1.81966 1.91568 1.91692 1.90742 1.97625 1.87082 1.87488 2.01627 2.12462 2.02036 1.97546 2.65068 2.09830 2.16876 1.91054 1.86287 1.85183 1.90483 1.96169 1.90797 2.23447 2.16957 1.86733 2.23739 1.96936 1.91078 2.24533 3.19465 2.97005 3.16633 2.94550 3.18220 3.19959 3.09020 3.19081 -1.05483 1.12869 -3.10184 -1.08727 1.43171 3.12081 -0.64339 0.99163 -2.77257 -0.05939 -1.55664 1.08462 2.17245 -1.46948 1.04234 -0.98755 1.98930 -1.30888 -1.59768 1.38733 -0.48666 1.96958 1.45553 -2.37142 0.73130 -3.06141 -1.21848 1.27201 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00007 0.00003 -0.00005 -0.00006 -0.00032 -0.00006 -0.00000 0.00002 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00011 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00001 -0.00002 0.00007 -0.00003 0.00004 -0.00001 0.00008 0.00009 0.00015 0.00000 -0.00001 0.00008 0.00002 0.00003 -0.00006 -0.00002 -0.00000 -0.00014 0.00002 0.00006 -0.00004 -0.00001 0.00019 -0.00005 -0.00000 -0.00007 -0.00002 -0.00004 -0.00008 0.00001 -0.00002 0.00022 0.00021 0.00027 -0.00009 0.00012 -0.00003 0.00018 -0.00007 0.00014 -0.00040 -0.00017 0.00013 -0.00033 -0.00003 0.00031 0.00023 -0.00007 -0.00063 0.00025 -0.00032 -0.00005 -0.00025 0.00002 -0.00018 -0.00004 0.00020 -0.00015 0.00009 0.00005 -0.00001 -0.00002 -0.00003 -0.00013 -0.00002 -0.00000 0.00000 0.00006 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00003 0.00001 -0.00007 -0.00017 0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00004 0.00001 -0.00002 -0.00015 0.00006 0.00003 0.00011 0.00005 -0.00003 -0.00001 -0.00002 -0.00004 -0.00007 0.00001 0.00000 -0.00007 -0.00003 0.00000 0.00004 -0.00007 -0.00003 0.00006 -0.00003 0.00005 -0.00001 0.00004 0.00000 -0.00000 -0.00004 -0.00000 0.00008 0.00006 0.00005 0.00001 -0.00007 0.00002 -0.00006 -0.00001 -0.00010 -0.00017 0.00028 0.00030 0.00035 0.00037 0.00006 0.00018 -0.00004 0.00012 0.00002 0.00019 0.00009 -0.00001 0.00002 -0.00008 -0.00012 -0.00023 -0.00006 -0.00017 0.00012 0.00002 -0.00008 -0.00008 -0.00046 -0.00008 -0.00001 0.00002 0.00018 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00003 0.00000 -0.00012 -0.00006 0.00001 0.00001 -0.00000 0.00000 -0.00005 -0.00003 -0.00005 0.00002 0.00002 0.00008 -0.00005 -0.00011 0.00005 0.00011 0.00019 0.00020 -0.00003 -0.00002 0.00006 -0.00003 -0.00004 -0.00005 -0.00002 -0.00008 -0.00017 0.00003 0.00010 -0.00011 -0.00004 0.00026 -0.00008 0.00005 -0.00008 0.00002 -0.00004 -0.00008 -0.00003 -0.00002 0.00030 0.00027 0.00032 -0.00007 0.00005 -0.00001 0.00012 -0.00009 0.00004 -0.00057 0.00011 0.00043 0.00001 0.00033 0.00037 0.00041 -0.00011 -0.00051 0.00026 -0.00013 0.00004 -0.00027 0.00004 -0.00027 -0.00017 -0.00002 -0.00022 -0.00007 2.67817 2.62888 2.61998 2.85751 3.30200 2.02992 1.82376 1.86170 2.57487 1.82073 1.83176 1.83196 1.81919 1.86910 1.95095 1.95048 2.81379 3.15354 2.82112 1.82019 1.81991 1.81966 1.91564 1.91689 1.90737 1.97626 1.87084 1.87497 2.01622 2.12451 2.02041 1.97557 2.65088 2.09850 2.16873 1.91052 1.86293 1.85180 1.90479 1.96164 1.90794 2.23439 2.16940 1.86736 2.23749 1.96924 1.91074 2.24559 3.19457 2.97010 3.16625 2.94552 3.18217 3.19951 3.09017 3.19079 -1.05453 1.12896 -3.10152 -1.08735 1.43176 3.12080 -0.64328 0.99155 -2.77254 -0.05996 -1.55654 1.08505 2.17246 -1.46915 1.04271 -0.98714 1.98919 -1.30939 -1.59741 1.38720 -0.48661 1.96931 1.45557 -2.37169 0.73113 -3.06143 -1.21869 1.27193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.000646 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.792718e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4172 1.3911 1.3865 1.5122 1.7476 1.0742 0.9651 0.9852 1.3625 0.9635 0.9693 0.9694 0.9627 0.9891 1.0324 1.0321 1.4891 1.6688 1.4929 0.9632 0.9631 0.9629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 2 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.7605 109.8314 109.2868 113.2307 107.19 107.4229 115.5238 121.7318 115.758 113.1857 151.873 120.2238 124.2608 109.466 106.7344 106.1018 109.1389 112.3966 109.3184 128.0256 124.3072 106.9904 128.193 112.8359 109.4797 128.6478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 A32 A33 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 21 1 2 1 21 1 2 -1 -1 -1 -1 -2 -2 -2 183.0402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.1712 181.4172 168.7649 182.3268 183.3231 177.0557 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 -60.4371 64.6692 -177.7223 -62.2962 82.0307 178.8093 -36.8638 56.8164 -158.8567 -3.4027 -89.1891 62.144 124.472 -84.1949 59.7215 -56.5823 113.9783 -74.9935 -91.5402 79.488 -27.8833 112.8486 83.3957 -135.8723 41.9002 -175.4056 -69.8136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0195432450 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:.2202,-.4233,.7598;.1324,.5857,-.2318;.1143,.1321,2.0202;-.7436,-1.3736,.5249;1.5857,-1.0535,.6532;-1.3294,1.3443,-.2536;2.1429,-1.2263,-.2881;4.6934,.5453,-2.9884;-1.5972,1.2935,2.8135;-3.0422,-1.2862,-.3716;2.8438,-1.4773,-1.3413;2.5124,-2.1773,-1.911;-2.2697,1.5765,-.0459;-2.3241,1.735,.976;3.1568,-.718,-1.9037;-2.8461,.7572,-.3042;-2.3246,1.8115,2.4473;-2.3081,2.6725,2.8757;3.7615,.5039,-2.761;3.2945,1.0722,-3.3773;-3.5182,-.5032,-.6695;-4.4539,-.6456,-.4994;2.1515,-.9779,1.4294; 0.000000 1.417389 0.000000 1.381379 2.297286 0.000000 1.373749 2.275672 2.288933 0.000000 1.507660 2.362646 2.332194 2.354616 0.000000 2.559779 1.647013 2.953629 2.887264 3.881882 0.000000 2.332422 2.707223 3.359939 3.002439 1.107516 4.320461 0.000000 5.915831 5.329518 6.798876 6.751754 5.047314 6.662700 4.115204 0.000000 3.235383 3.572973 2.215273 3.616621 4.506184 3.079203 5.473431 8.590313 0.000000 3.559210 3.687985 4.206679 2.468831 4.745678 3.141179 5.186158 8.369086 4.346013 0.000000 3.522643 3.583121 4.619506 4.045063 2.395940 5.153619 1.289680 3.197639 6.682960 5.968393 0.000000 3.932479 4.014784 5.151577 4.145001 2.949081 5.468814 1.916901 3.651005 7.159357 5.832468 0.961446 0.000000 3.293597 2.604998 3.469675 3.370207 4.719022 0.990546 5.233150 7.629284 2.951038 2.982974 6.095184 6.359094 0.000000 3.343363 2.968789 3.099263 3.516396 4.813079 1.629105 5.506525 8.147200 2.024777 3.385162 6.511180 6.858023 1.035555 0.000000 3.975499 3.693482 5.037444 4.641162 3.019681 5.205889 1.973865 2.265786 6.992701 6.410718 0.995369 1.595234 6.177558 6.659521 0.000000 3.453698 2.984298 3.815492 3.106249 4.882212 1.627166 5.368954 8.005906 3.401100 2.053921 6.200315 6.317228 1.034546 1.693352 6.385093 0.000000 3.783854 3.836222 2.991827 4.042316 5.168828 2.916084 6.055566 8.966715 0.965163 4.249355 7.202888 7.635568 2.504857 1.473282 7.441388 2.992358 0.000000 4.522524 4.468508 3.612996 4.934122 5.829585 3.537663 6.709932 9.377342 1.552720 5.172589 7.845154 8.346930 3.120714 2.118564 8.012690 3.750986 0.961854 0.000000 5.079080 4.424315 6.024972 5.883714 4.337811 5.736790 3.424697 0.960122 7.772682 7.429957 2.604401 3.077556 6.700559 7.246750 1.610512 7.054163 8.116456 8.562510 0.000000 5.366835 4.486591 6.334777 6.124892 4.866504 5.586692 4.018916 1.544634 7.893201 7.399253 3.293630 3.649700 6.504730 7.138484 2.322735 6.873836 8.126826 8.546923 0.959608 0.000000 4.003098 3.834542 4.564349 3.143690 5.301092 2.894295 5.719863 8.596934 4.364569 0.963526 6.471101 6.380629 2.504584 3.023731 6.791510 1.474373 4.061626 4.911016 7.640883 7.498405 0.000000 4.845816 4.756159 5.274646 3.917354 6.162042 3.712455 6.625690 9.554362 4.784998 1.555478 7.392989 7.271029 3.148696 3.518531 7.739440 2.142626 4.387989 5.196732 8.598177 8.442097 0.961595 0.000000 2.118008 3.046534 2.394051 3.058758 0.963487 4.510196 1.735394 5.319595 4.596539 5.505732 2.899150 3.567455 5.314946 5.253241 3.491006 5.567092 5.371470 5.941902 4.727288 5.349099 6.064324 6.889242 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:.015,-.7146,-.4574;.1608,.1943,.6204;-.7244,-1.8126,-.0626;-.5489,-.0618,-1.5266;1.3905,-1.2036,-.8342;-1.2704,.8382,1.1203;2.3174,-.5979,-.8115;5.3703,.6757,1.6364;-2.8025,-1.8002,.7048;-2.2146,1.7487,-1.7339;3.4341,.047,-.8295;3.5219,.7187,-1.5118;-2.2349,1.0584,1.168;-2.7492,.1605,1.2074;3.8003,.3997,.0262;-2.4727,1.5599,.295;-3.3911,-1.1633,1.1285;-3.7285,-1.5735,1.9304;4.4587,.8803,1.4153;4.1965,1.6269,1.9581;-2.6625,2.2086,-1.0154;-3.5331,2.4684,-1.3302;1.5449,-2.1505,-.7462; 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0.000000 1.417166 0.000000 1.391129 2.297098 0.000000 1.386473 2.294306 2.319285 0.000000 1.512174 2.389705 2.337805 2.337629 0.000000 2.682665 1.747586 3.022579 3.066030 4.018643 0.000000 2.269218 2.822402 3.349704 2.733725 1.074229 4.506242 0.000000 6.001900 5.547499 7.200982 6.371337 5.197626 6.906884 4.278616 0.000000 3.103918 3.421550 1.979413 3.691329 4.292217 3.076153 5.269904 8.841732 0.000000 3.060300 3.350895 3.649049 1.969600 4.271512 3.061151 4.571019 7.582904 4.127812 0.000000 3.507318 3.813444 4.687664 3.687312 2.435443 5.435773 1.362471 3.284731 6.577230 5.301839 0.000000 4.039547 4.506360 5.214439 3.923452 3.029685 6.041747 2.025722 3.722449 7.112616 5.426417 0.962675 0.000000 3.328535 2.657299 3.430583 3.475438 4.774643 0.985156 5.321394 7.837062 2.965786 2.965385 6.275084 6.811748 0.000000 3.353934 2.967767 3.028301 3.650119 4.812684 1.619268 5.533152 8.427609 2.063197 3.343063 6.635802 7.184790 1.032379 0.000000 4.011648 3.976287 5.259543 4.235030 3.115675 5.523710 2.086119 2.350689 7.054539 5.664110 0.989081 1.593625 6.407009 6.880960 0.000000 3.352046 2.945009 3.619241 3.074284 4.818989 1.612417 5.286950 7.918967 3.355540 2.071658 6.165111 6.570454 1.032150 1.682216 6.346032 0.000000 3.680268 3.728740 2.781372 4.118102 5.007977 2.897590 5.917236 9.261360 0.969323 4.126469 7.169744 7.707700 2.511459 1.489058 7.566452 2.967326 0.000000 4.535959 4.530368 3.522791 5.060578 5.782199 3.659208 6.726832 10.012376 1.576412 5.062548 8.002808 8.575315 3.237469 2.216323 8.390214 3.790047 0.963199 0.000000 5.215511 4.764456 6.475662 5.491836 4.534115 6.094270 3.609118 0.963488 8.098996 6.636663 2.656955 3.120809 7.001609 7.617829 1.668811 7.025169 8.491443 9.278069 0.000000 5.521588 4.900652 6.821469 5.692620 5.077047 6.008905 4.208418 1.548569 8.310029 6.574194 3.351456 3.750945 6.870878 7.589640 2.387437 6.866742 8.600680 9.394658 0.963055 0.000000 3.644134 3.622061 4.129863 2.780564 4.974336 2.849165 5.292474 8.015147 4.228856 0.969429 6.014125 6.204390 2.512565 3.017140 6.269097 1.492868 4.003786 4.882692 7.068432 6.899457 0.000000 4.510163 4.578846 4.898224 3.534177 5.813588 3.733014 6.123397 8.840571 4.823432 1.577846 6.801964 6.902535 3.248541 3.659682 7.079741 2.225179 4.523021 5.338071 7.884490 7.682886 0.962923 0.000000 2.118133 2.825022 2.482261 3.187067 0.965092 4.440946 1.703443 5.413303 4.358708 5.092683 2.936670 3.614347 5.215855 5.132663 3.559453 5.414009 5.149441 5.810381 4.880918 5.506866 5.744251 6.598085 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:-.0824,-.744,-.2387;-.0265,.0451,.9372;-1.1065,-1.6792,-.1292;-.2069,.0758,-1.3498;1.2112,-1.513,-.386;-1.4712,.959,1.3001;2.1546,-1.0137,-.5077;5.4316,.8527,1.5133;-3.0045,-1.5581,.4193;-1.3996,1.6057,-1.6911;3.3829,-.4552,-.6962;3.695,-.2597,-1.5856;-2.383,1.2643,1.0855;-2.9698,.4182,1.0108;3.8234,.1519,-.0514;-2.3229,1.7172,.16;-3.6311,-.8852,.7262;-4.3397,-1.3114,1.2201;4.6168,1.105,1.0653;4.4426,2.024,1.2945;-1.9843,2.2094,-1.2081;-2.5442,2.6825,-1.8326;1.2758,-2.3275,.1276; 1.2224105 0.4134771 0.3775335 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 23 MxSgA2= 23. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.80D-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 7.17390482e-01 7.59292165e-01 6.75160193e-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 0.004635839 -0.003104718 0.000523274 0.000978318 0.004109889 -0.004798183 -0.002017493 0.004237130 0.006940680 -0.007270899 -0.003845834 -0.003161775 0.001991204 -0.000537267 0.000788820 -0.000334623 0.000662148 -0.000603550 -0.002118896 0.000970897 0.002466334 0.003814372 0.000522187 -0.000767319 0.003850092 -0.002916569 0.001445049 0.002796596 -0.003285131 0.001245131 0.001059131 0.000308118 -0.001944805 0.000067697 -0.002183007 -0.001350271 0.000114082 -0.000586930 -0.000189158 -0.000202253 -0.000197676 -0.001874583 -0.000176198 -0.000674295 0.000167866 0.001260039 0.002269986 0.000709419 -0.000669135 0.000043700 -0.001390593 -0.001000811 0.002442523 0.002112511 -0.000874590 -0.001475353 0.001764495 -0.001951613 0.002500135 -0.002137051 0.000237556 0.000939075 -0.000353628 -0.003135974 -0.000771691 -0.000557034 -0.001052444 0.000572682 0.000964369 0.007270899 0.002316995 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.901571272442 -783.901572043282 -0.000000770840 -783.901572042880 0.000000000402 -783.901572053707 -0.000000010827 -783.901572053894 -0.000000000187 -783.901572053925 -0.000000000031 -783.901572054 6 7.815313136634e+02 -3.174144729635e+03 9.450069925731e+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) PT10656.300S Wed Jun 28 09:36:20 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 1.050188 -0.426447 -0.454528 -0.367940 -0.801549 0.357028 0.631433 0.314457 0.332021 0.320390 -0.707286 0.315421 -0.604736 0.490499 0.503777 0.524633 -0.583052 0.322096 -0.617941 0.315853 -0.583004 0.321326 0.347361 1.00000 -24.79289 -24.78917 -24.78758 -19.34054 -19.32568 -19.29452 -19.29301 -19.28873 -19.28133 -7.01479 -1.35046 -1.30610 -1.30467 -1.24660 -1.22198 -1.18360 -1.17982 -1.17905 -1.16514 -0.75230 -0.75119 -0.74424 -0.73605 -0.70824 -0.70679 -0.70662 -0.69120 -0.67919 -0.65425 -0.64426 -0.60229 -0.58988 -0.56584 -0.56442 -0.55722 -0.55301 -0.54238 -0.54173 -0.53355 -0.52623 -0.51420 -0.50972 -0.48929 -0.48741 -0.48675 -0.47287 -0.13593 -0.12077 -0.10701 -0.09681 -0.07722 -0.06756 -0.04554 -0.03340 -0.02777 -0.01841 -0.00538 -0.00046 0.00235 0.01101 0.01436 0.01971 0.02561 0.03915 0.04270 0.04405 0.05528 0.06081 0.06594 0.06832 0.07246 0.07953 0.08119 0.08221 0.09450 0.11027 0.11381 0.12011 0.12410 0.13466 0.13678 0.14182 0.14337 0.15806 0.15839 0.16382 0.17643 0.18148 0.19181 0.20404 0.21185 0.22313 0.22969 0.23890 0.25068 0.26089 0.27779 0.30331 0.33637 0.33825 0.35158 0.36049 0.36335 0.36808 0.38012 0.38218 0.38558 0.40481 0.40878 0.41649 0.42042 0.43667 0.44269 0.45440 0.46429 0.47762 0.48574 0.50310 0.53562 0.62217 0.75166 0.77718 0.78754 0.80482 0.80694 0.81689 0.82874 0.83842 0.84278 0.85965 0.86199 0.87807 0.88642 0.89317 0.90021 0.90359 0.91553 0.92438 0.95633 1.03540 1.06033 1.08653 1.11163 1.11501 1.12554 1.13121 1.14567 1.17831 1.18267 1.19321 1.20412 1.20786 1.22865 1.25294 1.25578 1.26586 1.27606 1.27850 1.29699 1.30003 1.30460 1.30933 1.32992 1.33947 1.36764 1.36971 1.38606 1.40533 1.42185 1.43977 1.45179 1.47610 1.48790 1.49165 1.54500 1.55560 1.56729 1.61238 1.66327 1.70490 1.71589 1.72966 1.74684 1.83299 1.84160 1.85868 1.86289 1.87266 1.89713 1.90710 1.93806 1.95560 2.00850 2.03267 2.10217 2.10735 2.11222 2.11452 2.15661 2.17142 2.21302 2.24023 2.24586 2.26390 2.31900 2.33654 2.34195 2.42113 2.47761 2.50505 2.51265 2.54455 2.58934 2.59352 2.69980 2.70274 2.92504 2.97015 2.97998 2.98450 2.98860 2.99025 2.99645 3.04356 3.04835 3.07391 3.09750 3.12168 3.13901 3.16258 3.18978 3.20071 3.31373 3.44313 3.54079 3.55291 3.56379 3.58462 3.61338 3.63028 3.64985 3.65347 3.66171 3.67357 3.68374 3.69534 3.70302 3.71615 3.72424 3.74744 3.75438 3.75876 3.77669 3.82153 3.84319 3.94931 4.10388 4.12525 4.25077 4.50417 4.53158 4.78847 4.79420 4.79791 4.81541 4.86020 4.95125 5.12897 5.13693 5.20927 5.21852 5.33981 5.47623 5.47945 5.48903 5.52217 5.54245 5.63570 5.75058 6.14856 6.15852 6.24764 6.26159 6.34199 6.35613 6.41970 6.46980 6.49574 14.39376 49.69948 49.70816 49.73478 49.73840 49.74501 49.78148 66.68430 66.69703 66.70381 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 1.025677 -0.405412 -0.426665 -0.396405 -0.749055 0.339840 0.644556 0.313701 0.335587 0.326447 -0.742378 0.316010 -0.515256 0.483323 0.501355 0.487578 -0.616612 0.339551 -0.623989 0.314898 -0.618009 0.334865 0.330389 1.00000 8.50638146e-01 5.01918359e-01 3.68696496e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1621 1.2757 0.9371 2.6796 14.8830 -39.4923 -47.0445 5.5179 3.0372 -5.9991 38.7677 -15.6077 -23.1599 5.5179 3.0372 -5.9991 116.4606 4.4007 -11.8107 -3.6927 34.9818 58.2248 8.3120 17.7439 -0.1599 44.5493 -741.4824 -474.3167 -297.2564 335.1950 158.3514 8.1979 -42.8209 21.8225 -30.9817 -269.0592 -222.1450 -106.4130 -8.0157 75.6683 5.0598 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.9015721 6.207E-9 1.129E-5 15.1274064,-16.8764113,1.7490048,-5.2173302,-17.9274989,8.111605 C01 [X(B1F3H13O6)] 0.5740391 0.2151641 -0.8576875 -0.000000508 -0.000037899 -0.000000179 -0.000003549 0.000022139 -0.000014500 -0.000001379 0.000003141 -0.000004114 0.000006987 0.000011795 0.000004463 0.000010781 0.000002821 0.000009377 0.000003229 -0.000020483 0.000011839 -0.000024479 0.000016961 0.000017149 0.000000697 -0.000001243 0.000001417 -0.000000019 -0.000001547 -0.000000159 0.000003827 -0.000001139 0.000004640 -0.000000487 -0.000017108 -0.000000433 0.000004151 0.000001072 -0.000006622 0.000004176 0.000033610 -0.000023474 -0.000006460 -0.000008393 0.000020653 0.000009643 0.000013288 -0.000017607 0.000009218 -0.000012612 0.000006365 0.000003062 -0.000003683 -0.000004428 -0.000001747 0.000005677 -0.000003849 -0.000009174 -0.000010006 0.000009075 0.000001971 0.000001222 -0.000000489 -0.000014968 0.000014467 -0.000005028 0.000003010 -0.000009731 -0.000001478 0.000002019 -0.000002349 -0.000002615 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:.1744,-.2566,.7645;.1717,.9652,.0465;-.2062,-.0282,2.0829;-.6268,-1.1845,.1169;1.5795,-.8147,.7952;-1.3687,1.7865,-.0364;2.0965,-1.0935,-.1042;4.5061,.3036,-3.352;-1.6971,.9752,2.9126;-2.4443,-1.0187,-.6236;2.8048,-1.4978,-1.1956;2.7263,-2.402,-1.5165;-2.3346,1.8422,.1489;-2.4434,1.7995,1.1747;3.0627,-.9039,-1.9433;-2.7559,.9989,-.2714;-2.4552,1.512,2.6357;-2.7077,2.1015,3.3544;3.5816,.1043,-3.1677;3.0629,.4897,-3.8818;-3.0858,-.332,-.8618;-3.9511,-.7331,-.9947;2.1627,-.4457,1.4699; Gaussian 16 GINC-GANDULLAS LAMSABHI Optimization basicity/ CONF56 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:.1744,-.2566,.7645;.1717,.9652,.0465;-.2062,-.0282,2.0829;-.6268,-1.1845,.1169;1.5795,-.8147,.7952;-1.3687,1.7865,-.0364;2.0965,-1.0935,-.1042;4.5061,.3036,-3.352;-1.6971,.9752,2.9126;-2.4443,-1.0187,-.6236;2.8048,-1.4978,-1.1956;2.7263,-2.402,-1.5165;-2.3346,1.8422,.1489;-2.4434,1.7995,1.1747;3.0627,-.9039,-1.9433;-2.7559,.9989,-.2714;-2.4552,1.512,2.6357;-2.7077,2.1015,3.3544;3.5816,.1043,-3.1677;3.0629,.4897,-3.8818;-3.0858,-.332,-.8618;-3.9511,-.7331,-.9947;2.1627,-.4457,1.4699; Optimization basicity/ CONF56 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/CONF56/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 6 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4172 1.3911 1.3865 1.5122 1.7476 1.0742 0.9651 0.9852 1.3625 0.9635 0.9693 0.9694 0.9627 0.9891 1.0324 1.0321 1.4891 1.6688 1.4929 0.9632 0.9631 0.9629 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 1 7 2 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 1 1 1 1 1 1 2 5 5 5 6 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 23 23 13 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 109.7605 109.8314 109.2868 113.2307 107.19 107.4229 115.5238 121.7318 115.758 113.1857 151.873 120.2238 124.2608 109.466 106.7344 106.1018 109.1389 112.3966 109.3184 128.0256 124.3072 106.9904 128.193 112.8359 109.4797 128.6478 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 A33 A34 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 21 1 2 1 21 1 2 1 -1 -1 -1 -1 -2 -2 -2 -2 183.0402 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.1712 181.4172 168.7649 182.3268 183.3231 177.0557 182.8198 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 3 4 5 2 2 3 3 4 4 1 1 1 23 23 2 2 7 7 12 12 6 6 16 16 6 6 14 14 1 1 1 1 1 1 1 1 1 2 5 5 5 5 6 6 11 11 11 11 13 13 13 13 13 13 13 13 2 2 2 5 5 5 5 5 5 6 11 11 11 11 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 6 6 7 23 7 23 7 23 13 12 15 12 15 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -60.4371 64.6692 -177.7223 -62.2962 82.0307 178.8093 -36.8638 56.8164 -158.8567 -3.4027 -89.1891 62.144 124.472 -84.1949 59.7215 -56.5823 113.9783 -74.9935 -91.5402 79.488 -27.8833 112.8486 83.3957 -135.8723 41.9002 -175.4056 -69.8136 72.8806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00043 0.00062 0.00090 0.00114 0.00126 0.00131 0.00162 0.00258 0.00367 0.00458 0.00952 0.01153 0.01356 0.01582 0.01782 0.01988 0.02009 0.02226 0.02602 0.02856 0.03067 0.03176 0.03235 0.03495 0.03878 0.03981 0.04156 0.04425 0.04898 0.05097 0.06298 0.07506 0.08233 0.08746 0.09253 0.09688 0.09768 0.10361 0.10414 0.10757 0.13126 0.15899 0.17262 0.25734 0.28141 0.29531 0.30469 0.33144 0.36174 0.39963 0.40573 0.44185 0.45165 0.50973 0.51058 0.52939 0.53473 0.53774 0.53871 0.53901 0.53975 0.83459 Angle between quadratic step and forces= 67.99 degrees. 1 2 3 0.00083398 0.00000101 0.00000000 0.00000051 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.67806 2.62885 2.62005 2.85760 3.30246 2.03000 1.82376 1.86167 2.57470 1.82073 1.83176 1.83196 1.81919 1.86909 1.95091 1.95048 2.81391 3.15360 2.82111 1.82018 1.81991 1.81966 1.91568 1.91692 1.90742 1.97625 1.87082 1.87488 2.01627 2.12462 2.02036 1.97546 2.65068 2.09830 2.16876 1.91054 1.86287 1.85183 1.90483 1.96169 1.90797 2.23447 2.16957 1.86733 2.23739 1.96936 1.91078 2.24533 3.19465 2.97005 3.16633 2.94550 3.18220 3.19959 3.09020 3.19081 -1.05483 1.12869 -3.10184 -1.08727 1.43171 3.12081 -0.64339 0.99163 -2.77257 -0.05939 -1.55664 1.08462 2.17245 -1.46948 1.04234 -0.98755 1.98930 -1.30888 -1.59768 1.38733 -0.48666 1.96958 1.45553 -2.37142 0.73130 -3.06141 -1.21848 1.27201 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -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 0.00022 -0.00009 -0.00013 0.00000 -0.00185 -0.00030 0.00001 0.00010 0.00066 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00010 -0.00012 -0.00019 -0.00046 0.00047 0.00001 0.00000 0.00000 -0.00009 -0.00003 -0.00010 0.00009 0.00015 -0.00000 -0.00071 -0.00068 0.00014 -0.00007 0.00163 0.00045 0.00016 -0.00002 -0.00009 -0.00014 -0.00019 0.00002 -0.00002 -0.00053 -0.00012 0.00001 0.00015 -0.00013 -0.00009 0.00063 -0.00013 0.00006 -0.00008 -0.00021 -0.00007 -0.00014 -0.00002 -0.00004 0.00031 0.00033 0.00025 -0.00027 -0.00134 -0.00019 -0.00125 -0.00037 -0.00144 -0.00077 0.00020 0.00153 0.00119 0.00252 0.00026 0.00059 -0.00053 -0.00009 0.00083 0.00127 0.00102 0.00009 0.00078 -0.00015 -0.00095 -0.00032 -0.00068 -0.00005 0.00022 -0.00009 -0.00013 0.00000 -0.00185 -0.00030 0.00001 0.00010 0.00066 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00010 -0.00012 -0.00019 -0.00046 0.00047 0.00001 0.00000 0.00000 -0.00009 -0.00003 -0.00010 0.00009 0.00015 -0.00000 -0.00071 -0.00068 0.00014 -0.00007 0.00163 0.00045 0.00016 -0.00002 -0.00009 -0.00014 -0.00019 0.00002 -0.00002 -0.00053 -0.00012 0.00001 0.00015 -0.00013 -0.00009 0.00063 -0.00013 0.00006 -0.00008 -0.00021 -0.00007 -0.00014 -0.00002 -0.00004 0.00031 0.00033 0.00025 -0.00027 -0.00134 -0.00019 -0.00125 -0.00037 -0.00144 -0.00077 0.00020 0.00153 0.00119 0.00252 0.00026 0.00059 -0.00053 -0.00009 0.00083 0.00127 0.00102 0.00009 0.00078 -0.00015 -0.00095 -0.00032 -0.00068 -0.00005 2.67828 2.62876 2.61993 2.85760 3.30061 2.02970 1.82377 1.86178 2.57536 1.82073 1.83174 1.83195 1.81918 1.86913 1.95101 1.95036 2.81372 3.15314 2.82159 1.82019 1.81991 1.81966 1.91559 1.91689 1.90731 1.97634 1.87096 1.87488 2.01556 2.12394 2.02050 1.97539 2.65231 2.09875 2.16892 1.91052 1.86278 1.85168 1.90464 1.96171 1.90794 2.23394 2.16945 1.86734 2.23754 1.96922 1.91069 2.24596 3.19452 2.97011 3.16625 2.94530 3.18214 3.19945 3.09019 3.19076 -1.05452 1.12902 -3.10159 -1.08754 1.43037 3.12063 -0.64465 0.99126 -2.77401 -0.06016 -1.55645 1.08614 2.17363 -1.46696 1.04260 -0.98696 1.98877 -1.30897 -1.59685 1.38860 -0.48563 1.96967 1.45631 -2.37157 0.73035 -3.06173 -1.21915 1.27196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.002350 0.000834 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.838165e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 663.7247235783 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) -0.0198722338 0.000000 1.417166 0.000000 1.391129 2.297098 0.000000 1.386473 2.294306 2.319285 0.000000 1.512174 2.389705 2.337805 2.337629 0.000000 2.682665 1.747586 3.022579 3.066030 4.018643 0.000000 2.269218 2.822402 3.349704 2.733725 1.074229 4.506242 0.000000 6.001900 5.547499 7.200982 6.371337 5.197626 6.906884 4.278616 0.000000 3.103918 3.421550 1.979413 3.691329 4.292217 3.076153 5.269904 8.841732 0.000000 3.060300 3.350895 3.649049 1.969600 4.271512 3.061151 4.571019 7.582904 4.127812 0.000000 3.507318 3.813444 4.687664 3.687312 2.435443 5.435773 1.362471 3.284731 6.577230 5.301839 0.000000 4.039547 4.506360 5.214439 3.923452 3.029685 6.041747 2.025722 3.722449 7.112616 5.426417 0.962675 0.000000 3.328535 2.657299 3.430583 3.475438 4.774643 0.985156 5.321394 7.837062 2.965786 2.965385 6.275084 6.811748 0.000000 3.353934 2.967767 3.028301 3.650119 4.812684 1.619268 5.533152 8.427609 2.063197 3.343063 6.635802 7.184790 1.032379 0.000000 4.011648 3.976287 5.259543 4.235030 3.115675 5.523710 2.086119 2.350689 7.054539 5.664110 0.989081 1.593625 6.407009 6.880960 0.000000 3.352046 2.945009 3.619241 3.074284 4.818989 1.612417 5.286950 7.918967 3.355540 2.071658 6.165111 6.570454 1.032150 1.682216 6.346032 0.000000 3.680268 3.728740 2.781372 4.118102 5.007977 2.897590 5.917236 9.261360 0.969323 4.126469 7.169744 7.707700 2.511459 1.489058 7.566452 2.967326 0.000000 4.535959 4.530368 3.522791 5.060578 5.782199 3.659208 6.726832 10.012376 1.576412 5.062548 8.002808 8.575315 3.237469 2.216323 8.390214 3.790047 0.963199 0.000000 5.215511 4.764456 6.475662 5.491836 4.534115 6.094270 3.609118 0.963488 8.098996 6.636663 2.656955 3.120809 7.001609 7.617829 1.668811 7.025169 8.491443 9.278069 0.000000 5.521588 4.900652 6.821469 5.692620 5.077047 6.008905 4.208418 1.548569 8.310029 6.574194 3.351456 3.750945 6.870878 7.589640 2.387437 6.866742 8.600680 9.394658 0.963055 0.000000 3.644134 3.622061 4.129863 2.780564 4.974336 2.849165 5.292474 8.015147 4.228856 0.969429 6.014125 6.204390 2.512565 3.017140 6.269097 1.492868 4.003786 4.882692 7.068432 6.899457 0.000000 4.510163 4.578846 4.898224 3.534177 5.813588 3.733014 6.123397 8.840571 4.823432 1.577846 6.801964 6.902535 3.248541 3.659682 7.079741 2.225179 4.523021 5.338071 7.884490 7.682886 0.962923 0.000000 2.118133 2.825022 2.482261 3.187067 0.965092 4.440946 1.703443 5.413303 4.358708 5.092683 2.936670 3.614347 5.215855 5.132663 3.559453 5.414009 5.149441 5.810381 4.880918 5.506866 5.744251 6.598085 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:-.0824,-.744,-.2387;-.0265,.0451,.9372;-1.1065,-1.6792,-.1292;-.2069,.0758,-1.3498;1.2112,-1.513,-.386;-1.4712,.959,1.3001;2.1546,-1.0137,-.5077;5.4316,.8527,1.5133;-3.0045,-1.5581,.4193;-1.3996,1.6057,-1.6911;3.3829,-.4552,-.6962;3.695,-.2597,-1.5856;-2.383,1.2643,1.0855;-2.9698,.4182,1.0108;3.8234,.1519,-.0514;-2.3229,1.7172,.16;-3.6311,-.8852,.7262;-4.3397,-1.3114,1.2201;4.6168,1.105,1.0653;4.4426,2.024,1.2945;-1.9843,2.2094,-1.2081;-2.5442,2.6825,-1.8326;1.2758,-2.3275,.1276; 1.2224105 0.4134771 0.3775335 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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 -783.901572053931 -783.901572054 1 7.815313178878e+02 -3.174144755596e+03 9.450070143095e+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= 2.73D+01 9.80D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.89D+00 1.58D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.87D-02 1.25D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 6.33D-05 1.19D-03. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 9.70D-08 4.61D-05. 44 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 9.37D-11 1.01D-06. 5 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 6.80D-14 2.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 394 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.841 2.456 61.842 -0.875 -1.521 57.469 74.395 2.088 73.293 -0.464 -1.748 70.231 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2811S Wed Jun 28 09:42:17 2023 -24.79289 -24.78917 -24.78758 -19.34054 -19.32568 -19.29452 -19.29301 -19.28873 -19.28133 -7.01479 -1.35046 -1.30610 -1.30467 -1.24660 -1.22198 -1.18360 -1.17982 -1.17905 -1.16514 -0.75230 -0.75119 -0.74424 -0.73605 -0.70824 -0.70679 -0.70662 -0.69120 -0.67919 -0.65425 -0.64426 -0.60229 -0.58988 -0.56584 -0.56442 -0.55722 -0.55301 -0.54238 -0.54173 -0.53355 -0.52623 -0.51420 -0.50972 -0.48929 -0.48741 -0.48675 -0.47287 -0.13593 -0.12077 -0.10701 -0.09681 -0.07722 -0.06756 -0.04554 -0.03340 -0.02777 -0.01841 -0.00538 -0.00046 0.00235 0.01101 0.01436 0.01971 0.02561 0.03915 0.04270 0.04405 0.05528 0.06081 0.06594 0.06832 0.07246 0.07953 0.08119 0.08221 0.09450 0.11027 0.11381 0.12011 0.12410 0.13466 0.13678 0.14182 0.14337 0.15806 0.15839 0.16382 0.17643 0.18148 0.19181 0.20404 0.21185 0.22313 0.22969 0.23890 0.25068 0.26089 0.27779 0.30331 0.33637 0.33825 0.35158 0.36049 0.36335 0.36808 0.38012 0.38218 0.38558 0.40481 0.40878 0.41649 0.42042 0.43667 0.44269 0.45440 0.46429 0.47762 0.48574 0.50310 0.53562 0.62217 0.75166 0.77718 0.78754 0.80482 0.80694 0.81689 0.82874 0.83842 0.84278 0.85965 0.86199 0.87807 0.88642 0.89317 0.90021 0.90359 0.91553 0.92438 0.95633 1.03540 1.06033 1.08653 1.11163 1.11501 1.12554 1.13121 1.14567 1.17831 1.18267 1.19321 1.20411 1.20786 1.22865 1.25294 1.25578 1.26586 1.27606 1.27850 1.29699 1.30003 1.30460 1.30933 1.32992 1.33947 1.36764 1.36971 1.38606 1.40533 1.42185 1.43977 1.45179 1.47610 1.48790 1.49165 1.54500 1.55560 1.56729 1.61238 1.66327 1.70490 1.71589 1.72966 1.74684 1.83299 1.84160 1.85868 1.86289 1.87266 1.89713 1.90710 1.93806 1.95560 2.00850 2.03267 2.10217 2.10735 2.11222 2.11452 2.15661 2.17142 2.21302 2.24023 2.24586 2.26390 2.31900 2.33654 2.34195 2.42113 2.47761 2.50505 2.51265 2.54455 2.58934 2.59352 2.69980 2.70274 2.92504 2.97015 2.97998 2.98450 2.98860 2.99025 2.99645 3.04356 3.04835 3.07391 3.09750 3.12168 3.13901 3.16258 3.18978 3.20071 3.31373 3.44313 3.54079 3.55291 3.56379 3.58462 3.61338 3.63028 3.64985 3.65347 3.66171 3.67357 3.68374 3.69534 3.70302 3.71615 3.72424 3.74744 3.75438 3.75876 3.77669 3.82153 3.84319 3.94931 4.10388 4.12525 4.25077 4.50417 4.53158 4.78847 4.79420 4.79791 4.81541 4.86020 4.95125 5.12897 5.13693 5.20927 5.21852 5.33981 5.47623 5.47945 5.48903 5.52217 5.54245 5.63570 5.75058 6.14856 6.15852 6.24764 6.26159 6.34199 6.35613 6.41970 6.46980 6.49574 14.39376 49.69948 49.70816 49.73478 49.73840 49.74501 49.78148 66.68430 66.69703 66.70381 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 1.025678 -0.405412 -0.426665 -0.396405 -0.749055 0.339840 0.644556 0.313701 0.335587 0.326447 -0.742378 0.316010 -0.515256 0.483323 0.501355 0.487578 -0.616612 0.339551 -0.623989 0.314898 -0.618009 0.334865 0.330389 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 1.025678 -0.405412 -0.426665 -0.396405 0.225890 0.074987 0.795486 0.058527 0.004610 0.043304 1.00000 8.50638286e-01 5.01918487e-01 3.68696550e-01 6.88407484e+01 2.45638085e+00 6.18416381e+01 -8.75354214e-01 -1.52085582e+00 5.74688658e+01 -3.5190 -2.1843 -0.0012 -0.0010 0.0004 1.0065 10.4016 16.3160 30.5920 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.9015721 1.387E-9 1.129E-5 0.1722262 0.1922742 -783.7092979 -783.7083537 -783.7811589 15.1274056,-16.8764111,1.7490055,-5.2173307,-17.9275002,8.1116041 C01 [X(B1F3H13O6)] 0.5740392 0.2151642 -0.8576877 2.13771 -0.1475895 -0.1312706 -0.2086858 1.8219604 0.0835987 0.0479303 0.0175093 1.7866921 -0.7213318 0.1372257 0.019177 0.2332853 -0.9202901 0.199615 -0.0640209 0.248482 -0.5632097 -0.6592181 0.1236187 0.236051 0.1369683 -0.4968047 -0.139993 0.245056 -0.1485033 -1.0055603 -0.8464179 -0.1702892 -0.171043 -0.1959048 -0.675077 -0.181542 -0.2226974 -0.1616184 -0.5625508 -1.2116751 0.341597 0.3452668 0.3826813 -0.6210781 -0.1522379 0.3459698 -0.1604016 -0.9829131 0.767718 -0.1675168 -0.0367162 -0.1209245 0.4125138 -0.0385632 -0.043404 -0.0331901 0.3065956 0.6985131 -0.233432 -0.6103549 -0.2950604 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1744,-.2566,.7645;.1717,.9652,.0465;-.2062,-.0282,2.0829;-.6268,-1.1845,.1169;1.5795,-.8147,.7952;-1.3687,1.7865,-.0364;2.0965,-1.0935,-.1042;4.5061,.3036,-3.352;-1.6971,.9752,2.9126;-2.4443,-1.0187,-.6236;2.8048,-1.4978,-1.1956;2.7263,-2.402,-1.5165;-2.3346,1.8422,.1489;-2.4434,1.7995,1.1747;3.0627,-.9039,-1.9433;-2.7559,.9989,-.2714;-2.4552,1.512,2.6357;-2.7077,2.1015,3.3544;3.5816,.1043,-3.1677;3.0629,.4897,-3.8818;-3.0858,-.332,-.8618;-3.9511,-.7331,-.9947;2.1627,-.4457,1.4699; Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1744,-.2566,.7645;.1717,.9652,.0465;-.2062,-.0282,2.0829;-.6268,-1.1845,.1169;1.5795,-.8147,.7952;-1.3687,1.7865,-.0364;2.0965,-1.0935,-.1042;4.5061,.3036,-3.352;-1.6971,.9752,2.9126;-2.4443,-1.0187,-.6236;2.8048,-1.4978,-1.1956;2.7263,-2.402,-1.5165;-2.3346,1.8422,.1489;-2.4434,1.7995,1.1747;3.0627,-.9039,-1.9433;-2.7559,.9989,-.2714;-2.4552,1.512,2.6357;-2.7077,2.1015,3.3544;3.5816,.1043,-3.1677;3.0629,.4897,-3.8818;-3.0858,-.332,-.8618;-3.9511,-.7331,-.9947;2.1627,-.4457,1.4699; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF56 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 46 663.7247235783 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) -0.0198722338 0.000000 1.417166 0.000000 1.391129 2.297098 0.000000 1.386473 2.294306 2.319285 0.000000 1.512174 2.389705 2.337805 2.337629 0.000000 2.682665 1.747586 3.022579 3.066030 4.018643 0.000000 2.269218 2.822402 3.349704 2.733725 1.074229 4.506242 0.000000 6.001900 5.547499 7.200982 6.371337 5.197626 6.906884 4.278616 0.000000 3.103918 3.421550 1.979413 3.691329 4.292217 3.076153 5.269904 8.841732 0.000000 3.060300 3.350895 3.649049 1.969600 4.271512 3.061151 4.571019 7.582904 4.127812 0.000000 3.507318 3.813444 4.687664 3.687312 2.435443 5.435773 1.362471 3.284731 6.577230 5.301839 0.000000 4.039547 4.506360 5.214439 3.923452 3.029685 6.041747 2.025722 3.722449 7.112616 5.426417 0.962675 0.000000 3.328535 2.657299 3.430583 3.475438 4.774643 0.985156 5.321394 7.837062 2.965786 2.965385 6.275084 6.811748 0.000000 3.353934 2.967767 3.028301 3.650119 4.812684 1.619268 5.533152 8.427609 2.063197 3.343063 6.635802 7.184790 1.032379 0.000000 4.011648 3.976287 5.259543 4.235030 3.115675 5.523710 2.086119 2.350689 7.054539 5.664110 0.989081 1.593625 6.407009 6.880960 0.000000 3.352046 2.945009 3.619241 3.074284 4.818989 1.612417 5.286950 7.918967 3.355540 2.071658 6.165111 6.570454 1.032150 1.682216 6.346032 0.000000 3.680268 3.728740 2.781372 4.118102 5.007977 2.897590 5.917236 9.261360 0.969323 4.126469 7.169744 7.707700 2.511459 1.489058 7.566452 2.967326 0.000000 4.535959 4.530368 3.522791 5.060578 5.782199 3.659208 6.726832 10.012376 1.576412 5.062548 8.002808 8.575315 3.237469 2.216323 8.390214 3.790047 0.963199 0.000000 5.215511 4.764456 6.475662 5.491836 4.534115 6.094270 3.609118 0.963488 8.098996 6.636663 2.656955 3.120809 7.001609 7.617829 1.668811 7.025169 8.491443 9.278069 0.000000 5.521588 4.900652 6.821469 5.692620 5.077047 6.008905 4.208418 1.548569 8.310029 6.574194 3.351456 3.750945 6.870878 7.589640 2.387437 6.866742 8.600680 9.394658 0.963055 0.000000 3.644134 3.622061 4.129863 2.780564 4.974336 2.849165 5.292474 8.015147 4.228856 0.969429 6.014125 6.204390 2.512565 3.017140 6.269097 1.492868 4.003786 4.882692 7.068432 6.899457 0.000000 4.510163 4.578846 4.898224 3.534177 5.813588 3.733014 6.123397 8.840571 4.823432 1.577846 6.801964 6.902535 3.248541 3.659682 7.079741 2.225179 4.523021 5.338071 7.884490 7.682886 0.962923 0.000000 2.118133 2.825022 2.482261 3.187067 0.965092 4.440946 1.703443 5.413303 4.358708 5.092683 2.936670 3.614347 5.215855 5.132663 3.559453 5.414009 5.149441 5.810381 4.880918 5.506866 5.744251 6.598085 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:-.0824,-.744,-.2387;-.0265,.0451,.9372;-1.1065,-1.6792,-.1292;-.2069,.0758,-1.3498;1.2112,-1.513,-.386;-1.4712,.959,1.3001;2.1546,-1.0137,-.5077;5.4316,.8527,1.5133;-3.0045,-1.5581,.4193;-1.3996,1.6057,-1.6911;3.3829,-.4552,-.6962;3.695,-.2597,-1.5856;-2.383,1.2643,1.0855;-2.9698,.4182,1.0108;3.8234,.1519,-.0514;-2.3229,1.7172,.16;-3.6311,-.8852,.7262;-4.3397,-1.3114,1.2201;4.6168,1.105,1.0653;4.4426,2.024,1.2945;-1.9843,2.2094,-1.2081;-2.5442,2.6825,-1.8326;1.2758,-2.3275,.1276; 1.2224105 0.4134771 0.3775335 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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 -783.901572053932 -783.901572054 1 7.815313113937e+02 -3.174144753293e+03 9.450070185011e+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. PT35S Wed Jun 28 09:42:21 2023 -24.79289 -24.78917 -24.78758 -19.34054 -19.32568 -19.29452 -19.29301 -19.28873 -19.28133 -7.01479 -1.35046 -1.30610 -1.30467 -1.24660 -1.22198 -1.18360 -1.17982 -1.17905 -1.16514 -0.75230 -0.75119 -0.74424 -0.73605 -0.70824 -0.70679 -0.70662 -0.69120 -0.67919 -0.65425 -0.64426 -0.60229 -0.58988 -0.56584 -0.56442 -0.55722 -0.55301 -0.54238 -0.54173 -0.53355 -0.52623 -0.51420 -0.50972 -0.48929 -0.48741 -0.48675 -0.47287 -0.13593 -0.12077 -0.10701 -0.09681 -0.07722 -0.06756 -0.04554 -0.03340 -0.02777 -0.01841 -0.00538 -0.00046 0.00235 0.01101 0.01436 0.01971 0.02561 0.03915 0.04270 0.04405 0.05528 0.06081 0.06594 0.06832 0.07246 0.07953 0.08119 0.08221 0.09450 0.11027 0.11381 0.12011 0.12410 0.13466 0.13678 0.14182 0.14337 0.15806 0.15839 0.16382 0.17643 0.18148 0.19181 0.20404 0.21185 0.22313 0.22969 0.23890 0.25068 0.26089 0.27779 0.30331 0.33637 0.33825 0.35158 0.36049 0.36335 0.36808 0.38012 0.38218 0.38558 0.40481 0.40878 0.41649 0.42042 0.43667 0.44269 0.45440 0.46429 0.47762 0.48574 0.50310 0.53562 0.62217 0.75166 0.77718 0.78754 0.80482 0.80694 0.81689 0.82874 0.83842 0.84278 0.85965 0.86199 0.87807 0.88642 0.89317 0.90021 0.90359 0.91553 0.92438 0.95633 1.03540 1.06033 1.08653 1.11163 1.11501 1.12554 1.13121 1.14567 1.17831 1.18267 1.19321 1.20412 1.20786 1.22865 1.25294 1.25578 1.26586 1.27606 1.27850 1.29699 1.30003 1.30460 1.30933 1.32992 1.33947 1.36764 1.36971 1.38606 1.40533 1.42185 1.43977 1.45179 1.47610 1.48790 1.49165 1.54500 1.55560 1.56729 1.61238 1.66327 1.70490 1.71589 1.72966 1.74684 1.83299 1.84160 1.85868 1.86289 1.87266 1.89713 1.90710 1.93806 1.95560 2.00850 2.03267 2.10217 2.10735 2.11222 2.11452 2.15661 2.17142 2.21302 2.24023 2.24586 2.26390 2.31900 2.33654 2.34195 2.42113 2.47761 2.50505 2.51265 2.54455 2.58934 2.59352 2.69980 2.70274 2.92504 2.97015 2.97998 2.98450 2.98860 2.99025 2.99645 3.04356 3.04835 3.07391 3.09750 3.12168 3.13901 3.16258 3.18978 3.20071 3.31373 3.44313 3.54079 3.55291 3.56379 3.58462 3.61338 3.63028 3.64985 3.65347 3.66171 3.67357 3.68374 3.69534 3.70302 3.71615 3.72424 3.74744 3.75438 3.75876 3.77669 3.82153 3.84319 3.94931 4.10388 4.12525 4.25077 4.50417 4.53158 4.78847 4.79420 4.79791 4.81541 4.86020 4.95125 5.12897 5.13693 5.20927 5.21852 5.33981 5.47623 5.47945 5.48903 5.52217 5.54245 5.63570 5.75058 6.14856 6.15852 6.24764 6.26159 6.34199 6.35613 6.41970 6.46980 6.49574 14.39376 49.69948 49.70816 49.73478 49.73840 49.74501 49.78148 66.68430 66.69703 66.70381 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 1.025677 -0.405412 -0.426665 -0.396405 -0.749055 0.339840 0.644556 0.313701 0.335587 0.326447 -0.742378 0.316010 -0.515256 0.483323 0.501355 0.487578 -0.616611 0.339551 -0.623989 0.314898 -0.618009 0.334865 0.330389 1.00000 2.1621 1.2757 0.9371 2.6796 14.8830 -39.4923 -47.0445 5.5179 3.0372 -5.9991 38.7677 -15.6077 -23.1599 5.5179 3.0372 -5.9991 116.4606 4.4006 -11.8108 -3.6927 34.9818 58.2248 8.3120 17.7439 -0.1599 44.5493 -741.4826 -474.3168 -297.2564 335.1950 158.3514 8.1979 -42.8209 21.8225 -30.9817 -269.0592 -222.1450 -106.4130 -8.0157 75.6683 5.0597 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF56 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9015721 RMSD=1.639e-09 Dipole=0.5740389,0.215164,-0.8576874 Quadrupole=15.1274061,-16.8764104,1.7490043,-5.2173306,-17.927499,8.1116052 PG=C01 [X(B1F3H13O6)] 0 0.1744348311 -0.2565979885 0.7644918665 0 0.1717087905 0.9652219089 0.0465028849 0 -0.2061816819 -0.0282186601 2.0829047618 0 -0.6267558563 -1.18450846 0.1168946468 0 1.5795082727 -0.8147142933 0.7952454055 0 -1.36866782 1.7864507553 -0.036431831 0 2.0964965111 -1.0935255698 -0.1041736766 0 4.5060998048 0.3035507182 -3.3520256754 0 -1.6971014756 0.9752044096 2.9125895222 0 -2.4442940726 -1.0186986427 -0.623635417 0 2.8047841094 -1.4977915825 -1.1956057592 0 2.726315503 -2.401996826 -1.5165411941 0 -2.3346216966 1.8421793491 0.1489308665 0 -2.4434164954 1.7994852131 1.1746727045 0 3.0627479994 -0.9038801629 -1.9432727111 0 -2.7558937071 0.9988817527 -0.2714405013 0 -2.4552126871 1.5120206293 2.6356717255 0 -2.7077438447 2.1014906632 3.3543545066 0 3.5816334945 0.1042906845 -3.1677231421 0 3.0629124933 0.489722404 -3.8817581185 0 -3.0858224296 -0.3320226728 -0.8617756408 0 -3.9510761237 -0.7331419946 -0.9946666134 0 2.1626852856 -0.4457108246 1.4698893131 Gaussian 16 28-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.1744,-.2566,.7645;.1717,.9652,.0465;-.2062,-.0282,2.0829;-.6268,-1.1845,.1169;1.5795,-.8147,.7952;-1.3687,1.7865,-.0364;2.0965,-1.0935,-.1042;4.5061,.3036,-3.352;-1.6971,.9752,2.9126;-2.4443,-1.0187,-.6236;2.8048,-1.4978,-1.1956;2.7263,-2.402,-1.5165;-2.3346,1.8422,.1489;-2.4434,1.7995,1.1747;3.0627,-.9039,-1.9433;-2.7559,.9989,-.2714;-2.4552,1.512,2.6357;-2.7077,2.1015,3.3544;3.5816,.1043,-3.1677;3.0629,.4897,-3.8818;-3.0858,-.332,-.8618;-3.9511,-.7331,-.9947;2.1627,-.4457,1.4699; 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/ CONF56 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 46 663.7247235783 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) -0.0198722338 0.000000 1.417166 0.000000 1.391129 2.297098 0.000000 1.386473 2.294306 2.319285 0.000000 1.512174 2.389705 2.337805 2.337629 0.000000 2.682665 1.747586 3.022579 3.066030 4.018643 0.000000 2.269218 2.822402 3.349704 2.733725 1.074229 4.506242 0.000000 6.001900 5.547499 7.200982 6.371337 5.197626 6.906884 4.278616 0.000000 3.103918 3.421550 1.979413 3.691329 4.292217 3.076153 5.269904 8.841732 0.000000 3.060300 3.350895 3.649049 1.969600 4.271512 3.061151 4.571019 7.582904 4.127812 0.000000 3.507318 3.813444 4.687664 3.687312 2.435443 5.435773 1.362471 3.284731 6.577230 5.301839 0.000000 4.039547 4.506360 5.214439 3.923452 3.029685 6.041747 2.025722 3.722449 7.112616 5.426417 0.962675 0.000000 3.328535 2.657299 3.430583 3.475438 4.774643 0.985156 5.321394 7.837062 2.965786 2.965385 6.275084 6.811748 0.000000 3.353934 2.967767 3.028301 3.650119 4.812684 1.619268 5.533152 8.427609 2.063197 3.343063 6.635802 7.184790 1.032379 0.000000 4.011648 3.976287 5.259543 4.235030 3.115675 5.523710 2.086119 2.350689 7.054539 5.664110 0.989081 1.593625 6.407009 6.880960 0.000000 3.352046 2.945009 3.619241 3.074284 4.818989 1.612417 5.286950 7.918967 3.355540 2.071658 6.165111 6.570454 1.032150 1.682216 6.346032 0.000000 3.680268 3.728740 2.781372 4.118102 5.007977 2.897590 5.917236 9.261360 0.969323 4.126469 7.169744 7.707700 2.511459 1.489058 7.566452 2.967326 0.000000 4.535959 4.530368 3.522791 5.060578 5.782199 3.659208 6.726832 10.012376 1.576412 5.062548 8.002808 8.575315 3.237469 2.216323 8.390214 3.790047 0.963199 0.000000 5.215511 4.764456 6.475662 5.491836 4.534115 6.094270 3.609118 0.963488 8.098996 6.636663 2.656955 3.120809 7.001609 7.617829 1.668811 7.025169 8.491443 9.278069 0.000000 5.521588 4.900652 6.821469 5.692620 5.077047 6.008905 4.208418 1.548569 8.310029 6.574194 3.351456 3.750945 6.870878 7.589640 2.387437 6.866742 8.600680 9.394658 0.963055 0.000000 3.644134 3.622061 4.129863 2.780564 4.974336 2.849165 5.292474 8.015147 4.228856 0.969429 6.014125 6.204390 2.512565 3.017140 6.269097 1.492868 4.003786 4.882692 7.068432 6.899457 0.000000 4.510163 4.578846 4.898224 3.534177 5.813588 3.733014 6.123397 8.840571 4.823432 1.577846 6.801964 6.902535 3.248541 3.659682 7.079741 2.225179 4.523021 5.338071 7.884490 7.682886 0.962923 0.000000 2.118133 2.825022 2.482261 3.187067 0.965092 4.440946 1.703443 5.413303 4.358708 5.092683 2.936670 3.614347 5.215855 5.132663 3.559453 5.414009 5.149441 5.810381 4.880918 5.506866 5.744251 6.598085 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:-.0824,-.744,-.2387;-.0265,.0451,.9372;-1.1065,-1.6792,-.1292;-.2069,.0758,-1.3498;1.2112,-1.513,-.386;-1.4712,.959,1.3001;2.1546,-1.0137,-.5077;5.4316,.8527,1.5133;-3.0045,-1.5581,.4193;-1.3996,1.6057,-1.6911;3.3829,-.4552,-.6962;3.695,-.2597,-1.5856;-2.383,1.2643,1.0855;-2.9698,.4182,1.0108;3.8234,.1519,-.0514;-2.3229,1.7172,.16;-3.6311,-.8852,.7262;-4.3397,-1.3114,1.2201;4.6168,1.105,1.0653;4.4426,2.024,1.2945;-1.9843,2.2094,-1.2081;-2.5442,2.6825,-1.8326;1.2758,-2.3275,.1276; 1.2224105 0.4134771 0.3775335 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 298 RedAO= T EigKep= 1.80D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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 -783.901572053932 -783.901572054 1 7.815313113937e+02 -3.174144753293e+03 9.450070185011e+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. PT912.600S Wed Jun 28 09:44:32 2023 -24.79289 -24.78917 -24.78758 -19.34054 -19.32568 -19.29452 -19.29301 -19.28873 -19.28133 -7.01479 -1.35046 -1.30610 -1.30467 -1.24660 -1.22198 -1.18360 -1.17982 -1.17905 -1.16514 -0.75230 -0.75119 -0.74424 -0.73605 -0.70824 -0.70679 -0.70662 -0.69120 -0.67919 -0.65425 -0.64426 -0.60229 -0.58988 -0.56584 -0.56442 -0.55722 -0.55301 -0.54238 -0.54173 -0.53355 -0.52623 -0.51420 -0.50972 -0.48929 -0.48741 -0.48675 -0.47287 -0.13593 -0.12077 -0.10701 -0.09681 -0.07722 -0.06756 -0.04554 -0.03340 -0.02777 -0.01841 -0.00538 -0.00046 0.00235 0.01101 0.01436 0.01971 0.02561 0.03915 0.04270 0.04405 0.05528 0.06081 0.06594 0.06832 0.07246 0.07953 0.08119 0.08221 0.09450 0.11027 0.11381 0.12011 0.12410 0.13466 0.13678 0.14182 0.14337 0.15806 0.15839 0.16382 0.17643 0.18148 0.19181 0.20404 0.21185 0.22313 0.22969 0.23890 0.25068 0.26089 0.27779 0.30331 0.33637 0.33825 0.35158 0.36049 0.36335 0.36808 0.38012 0.38218 0.38558 0.40481 0.40878 0.41649 0.42042 0.43667 0.44269 0.45440 0.46429 0.47762 0.48574 0.50310 0.53562 0.62217 0.75166 0.77718 0.78754 0.80482 0.80694 0.81689 0.82874 0.83842 0.84278 0.85965 0.86199 0.87807 0.88642 0.89317 0.90021 0.90359 0.91553 0.92438 0.95633 1.03540 1.06033 1.08653 1.11163 1.11501 1.12554 1.13121 1.14567 1.17831 1.18267 1.19321 1.20412 1.20786 1.22865 1.25294 1.25578 1.26586 1.27606 1.27850 1.29699 1.30003 1.30460 1.30933 1.32992 1.33947 1.36764 1.36971 1.38606 1.40533 1.42185 1.43977 1.45179 1.47610 1.48790 1.49165 1.54500 1.55560 1.56729 1.61238 1.66327 1.70490 1.71589 1.72966 1.74684 1.83299 1.84160 1.85868 1.86289 1.87266 1.89713 1.90710 1.93806 1.95560 2.00850 2.03267 2.10217 2.10735 2.11222 2.11452 2.15661 2.17142 2.21302 2.24023 2.24586 2.26390 2.31900 2.33654 2.34195 2.42113 2.47761 2.50505 2.51265 2.54455 2.58934 2.59352 2.69980 2.70274 2.92504 2.97015 2.97998 2.98450 2.98860 2.99025 2.99645 3.04356 3.04835 3.07391 3.09750 3.12168 3.13901 3.16258 3.18978 3.20071 3.31373 3.44313 3.54079 3.55291 3.56379 3.58462 3.61338 3.63028 3.64985 3.65347 3.66171 3.67357 3.68374 3.69534 3.70302 3.71615 3.72424 3.74744 3.75438 3.75876 3.77669 3.82153 3.84319 3.94931 4.10388 4.12525 4.25077 4.50417 4.53158 4.78847 4.79420 4.79791 4.81541 4.86020 4.95125 5.12897 5.13693 5.20927 5.21852 5.33981 5.47623 5.47945 5.48903 5.52217 5.54245 5.63570 5.75058 6.14856 6.15852 6.24764 6.26159 6.34199 6.35613 6.41970 6.46980 6.49574 14.39376 49.69948 49.70816 49.73478 49.73840 49.74501 49.78148 66.68430 66.69703 66.70381 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 1.025677 -0.405412 -0.426665 -0.396405 -0.749055 0.339840 0.644556 0.313701 0.335587 0.326447 -0.742378 0.316010 -0.515256 0.483323 0.501355 0.487578 -0.616611 0.339551 -0.623989 0.314898 -0.618009 0.334865 0.330389 1.00000 2.1621 1.2757 0.9371 2.6796 14.8830 -39.4923 -47.0445 5.5179 3.0372 -5.9991 38.7677 -15.6077 -23.1599 5.5179 3.0372 -5.9991 116.4606 4.4006 -11.8108 -3.6927 34.9818 58.2248 8.3120 17.7439 -0.1599 44.5493 -741.4826 -474.3168 -297.2564 335.1950 158.3514 8.1979 -42.8209 21.8225 -30.9817 -269.0592 -222.1450 -106.4130 -8.0157 75.6683 5.0597 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Wavefunction basicity/ CONF56 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9015721 RMSD=1.640e-09 Dipole=0.5740389,0.215164,-0.8576874 Quadrupole=15.1274061,-16.8764104,1.7490043,-5.2173306,-17.927499,8.1116052 PG=C01 [X(B1F3H13O6)] 0 0.1744348311 -0.2565979885 0.7644918665 0 0.1717087905 0.9652219089 0.0465028849 0 -0.2061816819 -0.0282186601 2.0829047618 0 -0.6267558563 -1.18450846 0.1168946468 0 1.5795082727 -0.8147142933 0.7952454055 0 -1.36866782 1.7864507553 -0.036431831 0 2.0964965111 -1.0935255698 -0.1041736766 0 4.5060998048 0.3035507182 -3.3520256754 0 -1.6971014756 0.9752044096 2.9125895222 0 -2.4442940726 -1.0186986427 -0.623635417 0 2.8047841094 -1.4977915825 -1.1956057592 0 2.726315503 -2.401996826 -1.5165411941 0 -2.3346216966 1.8421793491 0.1489308665 0 -2.4434164954 1.7994852131 1.1746727045 0 3.0627479994 -0.9038801629 -1.9432727111 0 -2.7558937071 0.9988817527 -0.2714405013 0 -2.4552126871 1.5120206293 2.6356717255 0 -2.7077438447 2.1014906632 3.3543545066 0 3.5816334945 0.1042906845 -3.1677231421 0 3.0629124933 0.489722404 -3.8817581185 0 -3.0858224296 -0.3320226728 -0.8617756408 0 -3.9510761237 -0.7331419946 -0.9946666134 0 2.1626852856 -0.4457108246 1.4698893131 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:.1744,-.2566,.7645;.1717,.9652,.0465;-.2062,-.0282,2.0829;-.6268,-1.1845,.1169;1.5795,-.8147,.7952;-1.3687,1.7865,-.0364;2.0965,-1.0935,-.1042;4.5061,.3036,-3.352;-1.6971,.9752,2.9126;-2.4443,-1.0187,-.6236;2.8048,-1.4978,-1.1956;2.7263,-2.402,-1.5165;-2.3346,1.8422,.1489;-2.4434,1.7995,1.1747;3.0627,-.9039,-1.9433;-2.7559,.9989,-.2714;-2.4552,1.512,2.6357;-2.7077,2.1015,3.3544;3.5816,.1043,-3.1677;3.0629,.4897,-3.8818;-3.0858,-.332,-.8618;-3.9511,-.7331,-.9947;2.1627,-.4457,1.4699; 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/ CONF56 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 46 663.7247235783 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) -0.0198722338 0.000000 1.417166 0.000000 1.391129 2.297098 0.000000 1.386473 2.294306 2.319285 0.000000 1.512174 2.389705 2.337805 2.337629 0.000000 2.682665 1.747586 3.022579 3.066030 4.018643 0.000000 2.269218 2.822402 3.349704 2.733725 1.074229 4.506242 0.000000 6.001900 5.547499 7.200982 6.371337 5.197626 6.906884 4.278616 0.000000 3.103918 3.421550 1.979413 3.691329 4.292217 3.076153 5.269904 8.841732 0.000000 3.060300 3.350895 3.649049 1.969600 4.271512 3.061151 4.571019 7.582904 4.127812 0.000000 3.507318 3.813444 4.687664 3.687312 2.435443 5.435773 1.362471 3.284731 6.577230 5.301839 0.000000 4.039547 4.506360 5.214439 3.923452 3.029685 6.041747 2.025722 3.722449 7.112616 5.426417 0.962675 0.000000 3.328535 2.657299 3.430583 3.475438 4.774643 0.985156 5.321394 7.837062 2.965786 2.965385 6.275084 6.811748 0.000000 3.353934 2.967767 3.028301 3.650119 4.812684 1.619268 5.533152 8.427609 2.063197 3.343063 6.635802 7.184790 1.032379 0.000000 4.011648 3.976287 5.259543 4.235030 3.115675 5.523710 2.086119 2.350689 7.054539 5.664110 0.989081 1.593625 6.407009 6.880960 0.000000 3.352046 2.945009 3.619241 3.074284 4.818989 1.612417 5.286950 7.918967 3.355540 2.071658 6.165111 6.570454 1.032150 1.682216 6.346032 0.000000 3.680268 3.728740 2.781372 4.118102 5.007977 2.897590 5.917236 9.261360 0.969323 4.126469 7.169744 7.707700 2.511459 1.489058 7.566452 2.967326 0.000000 4.535959 4.530368 3.522791 5.060578 5.782199 3.659208 6.726832 10.012376 1.576412 5.062548 8.002808 8.575315 3.237469 2.216323 8.390214 3.790047 0.963199 0.000000 5.215511 4.764456 6.475662 5.491836 4.534115 6.094270 3.609118 0.963488 8.098996 6.636663 2.656955 3.120809 7.001609 7.617829 1.668811 7.025169 8.491443 9.278069 0.000000 5.521588 4.900652 6.821469 5.692620 5.077047 6.008905 4.208418 1.548569 8.310029 6.574194 3.351456 3.750945 6.870878 7.589640 2.387437 6.866742 8.600680 9.394658 0.963055 0.000000 3.644134 3.622061 4.129863 2.780564 4.974336 2.849165 5.292474 8.015147 4.228856 0.969429 6.014125 6.204390 2.512565 3.017140 6.269097 1.492868 4.003786 4.882692 7.068432 6.899457 0.000000 4.510163 4.578846 4.898224 3.534177 5.813588 3.733014 6.123397 8.840571 4.823432 1.577846 6.801964 6.902535 3.248541 3.659682 7.079741 2.225179 4.523021 5.338071 7.884490 7.682886 0.962923 0.000000 2.118133 2.825022 2.482261 3.187067 0.965092 4.440946 1.703443 5.413303 4.358708 5.092683 2.936670 3.614347 5.215855 5.132663 3.559453 5.414009 5.149441 5.810381 4.880918 5.506866 5.744251 6.598085 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:-.0824,-.744,-.2387;-.0265,.0451,.9372;-1.1065,-1.6792,-.1292;-.2069,.0758,-1.3498;1.2112,-1.513,-.386;-1.4712,.959,1.3001;2.1546,-1.0137,-.5077;5.4316,.8527,1.5133;-3.0045,-1.5581,.4193;-1.3996,1.6057,-1.6911;3.3829,-.4552,-.6962;3.695,-.2597,-1.5856;-2.383,1.2643,1.0855;-2.9698,.4182,1.0108;3.8234,.1519,-.0514;-2.3229,1.7172,.16;-3.6311,-.8852,.7262;-4.3397,-1.3114,1.2201;4.6168,1.105,1.0653;4.4426,2.024,1.2945;-1.9843,2.2094,-1.2081;-2.5442,2.6825,-1.8326;1.2758,-2.3275,.1276; 1.2224105 0.4134771 0.3775335 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 507 RedAO= T EigKep= 5.05D-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= 552 552 552 552 552 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -783.907129881993 -783.943398442807 -0.036268560814 -783.943572883729 -0.000174440922 -783.943801867516 -0.000228983787 -783.943813360659 -0.000011493142 -783.943814289821 -0.000000929163 -783.943814338025 -0.000000048204 -783.943814345708 -0.000000007682 -783.943814345788 -0.000000000080 -783.943814346 9 7.814091805375e+02 -3.174275716361e+03 9.452178701332e+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. PT889.400S Wed Jun 28 09:46:24 2023 -24.79045 -24.78643 -24.78524 -19.33938 -19.32399 -19.29337 -19.29216 -19.28875 -19.28083 -7.00367 -1.34579 -1.30204 -1.30101 -1.24435 -1.21987 -1.18160 -1.17885 -1.17709 -1.16385 -0.74950 -0.74852 -0.74216 -0.73352 -0.70631 -0.70556 -0.70455 -0.68968 -0.67561 -0.65075 -0.64065 -0.60132 -0.58882 -0.56405 -0.56275 -0.55589 -0.55174 -0.54218 -0.54083 -0.53246 -0.52518 -0.51313 -0.50929 -0.48910 -0.48830 -0.48690 -0.47353 -0.13619 -0.12065 -0.10701 -0.09724 -0.07831 -0.06824 -0.04671 -0.03423 -0.02888 -0.01967 -0.00745 -0.00281 -0.00059 0.01010 0.01287 0.01824 0.02425 0.03465 0.03960 0.04058 0.05155 0.05514 0.06158 0.06309 0.06935 0.07392 0.07862 0.07993 0.08980 0.10169 0.10586 0.11546 0.11906 0.12824 0.12876 0.13526 0.13701 0.15159 0.15337 0.15940 0.17036 0.17319 0.18634 0.19436 0.20339 0.21042 0.21842 0.22921 0.23197 0.24584 0.25525 0.27398 0.29235 0.29760 0.31338 0.32901 0.33537 0.34538 0.35477 0.35578 0.36297 0.36389 0.36909 0.38029 0.38469 0.39547 0.39861 0.41008 0.41961 0.42494 0.43796 0.45066 0.45244 0.46314 0.48503 0.49158 0.49409 0.50596 0.51952 0.53094 0.54391 0.54992 0.55669 0.57027 0.58321 0.60266 0.60979 0.61648 0.62674 0.63587 0.65794 0.66685 0.67250 0.68473 0.70470 0.71043 0.72305 0.73229 0.74507 0.74762 0.77185 0.78441 0.80057 0.81074 0.81648 0.83285 0.84130 0.84848 0.85897 0.86793 0.87303 0.88867 0.89580 0.91129 0.91508 0.92337 0.93266 0.95012 0.95406 0.97061 0.97439 0.98250 0.99227 0.99873 1.00138 1.01354 1.01712 1.03121 1.03850 1.04385 1.05740 1.06284 1.06623 1.07666 1.08327 1.10251 1.11187 1.12740 1.13865 1.14979 1.15251 1.15583 1.16937 1.18319 1.18452 1.19190 1.20935 1.21916 1.22981 1.23457 1.23866 1.25063 1.25668 1.26565 1.27613 1.29511 1.30856 1.32513 1.33490 1.34260 1.34814 1.35873 1.37071 1.38290 1.39583 1.40106 1.41880 1.42199 1.43030 1.46573 1.47502 1.48014 1.48829 1.50481 1.51475 1.52107 1.53483 1.55085 1.57514 1.58863 1.60417 1.61645 1.62530 1.65085 1.65963 1.70480 1.73192 1.75574 1.78455 1.82092 1.86244 1.87618 1.89384 1.93109 1.95583 2.03369 2.04592 2.09161 2.10870 2.11710 2.13472 2.15804 2.18493 2.20833 2.35338 2.44026 2.45453 2.48148 2.54316 2.55600 2.57939 2.59215 2.61667 2.62175 2.62405 2.65620 2.66905 2.69081 2.72822 2.74555 2.79702 2.81512 2.83580 2.88205 2.90690 2.96552 2.98337 2.99702 3.01295 3.02997 3.04161 3.09729 3.11170 3.11761 3.12542 3.14380 3.16259 3.17568 3.18229 3.19554 3.20089 3.22855 3.23633 3.24577 3.25406 3.27993 3.28335 3.29416 3.30377 3.32275 3.34942 3.36355 3.38029 3.38864 3.40609 3.46163 3.55224 3.62141 3.62851 3.64354 3.67275 3.68234 3.80002 3.80338 3.81393 3.82451 3.84912 3.86971 3.89861 3.90855 3.92116 3.93554 3.96272 3.98801 4.02831 4.07518 4.10320 4.11638 4.15108 4.15612 4.16796 4.20791 4.21000 4.42150 4.42471 4.45240 4.46335 4.49125 4.49915 4.50234 4.52695 4.53837 4.56776 4.59153 4.59633 4.60471 4.62089 4.63200 4.64007 4.65010 4.66605 4.69925 4.74469 4.74629 4.76902 4.77735 4.81672 4.83247 4.84969 4.85876 4.86347 4.87108 4.90552 4.91594 4.92913 4.94390 4.97402 4.99239 4.99539 5.02798 5.04215 5.06298 5.06890 5.07410 5.08181 5.08795 5.09109 5.11563 5.12012 5.13205 5.13878 5.16993 5.20370 5.21217 5.23005 5.24875 5.27620 5.29572 5.30187 5.30956 5.32144 5.32950 5.36127 5.36737 5.38621 5.39614 5.43276 5.43619 5.44697 5.45195 5.48265 5.48923 5.54658 5.57824 5.59653 5.64019 5.65878 5.66381 5.67446 5.72531 5.73883 5.80802 6.02686 6.25295 6.27181 6.32136 6.40047 6.40715 6.45442 6.50465 6.51092 6.51624 6.51959 6.53391 6.53518 6.54875 6.57561 6.61084 6.62994 6.65827 6.67347 6.74404 6.75932 6.77312 6.79300 6.81720 6.85898 6.86913 6.87224 6.87979 6.88515 6.90220 6.92074 6.93929 6.99116 7.01932 7.05392 7.09270 7.21550 7.22716 7.28010 7.32297 7.33994 7.56034 7.88594 7.91649 14.18348 14.19678 14.20038 14.20350 14.21585 14.22197 14.22327 14.23775 14.24442 14.24819 14.26613 14.27630 14.29984 14.31360 14.32216 14.34643 14.35402 14.48884 14.52931 14.53893 14.54850 14.55325 14.61528 14.67705 14.78263 14.82636 14.89343 14.90924 14.91096 14.94621 15.88280 19.19818 19.20791 19.21708 19.22961 19.24592 19.25102 19.26917 19.27188 19.35462 19.37328 19.40629 19.42549 19.47668 19.48223 19.50126 49.80908 49.83053 49.86331 49.87518 49.89573 49.97012 66.84931 66.92954 66.95178 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 1.223905 -0.440905 -0.397033 -0.394152 -0.913262 0.334962 0.658769 0.253180 0.343045 0.329458 -0.648557 0.241632 -0.590349 0.552604 0.468373 0.545112 -0.586060 0.278998 -0.497057 0.254360 -0.571318 0.271617 0.282679 1.00000 2.1078 1.3124 0.9454 2.6569 14.6600 -39.1547 -46.9062 4.7949 2.7796 -5.6652 38.4603 -15.3544 -23.1059 4.7949 2.7796 -5.6652 111.8152 5.2261 -11.4256 -4.3821 34.0157 57.3025 8.0197 17.3645 -0.2764 43.0924 -753.3157 -470.6590 -297.5744 320.2578 151.4373 4.0340 -41.7837 19.5111 -29.5133 -271.8507 -224.9969 -106.8564 -7.9342 73.5615 3.6066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS LAMSABHI 28-Jun-2023 0 Single Point basicity/ CONF56 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.9438143 RMSD=6.940e-09 Dipole=0.5502549,0.2253977,-0.8596778 Quadrupole=15.2863807,-16.6614979,1.3751172,-5.5393098,-17.5237294,7.8674957 PG=C01[X(B1F3H13O6)] 0 0.1744348311 -0.2565979885 0.7644918665 0 0.1717087905 0.9652219089 0.0465028849 0 -0.2061816819 -0.0282186601 2.0829047618 0 -0.6267558563 -1.18450846 0.1168946468 0 1.5795082727 -0.8147142933 0.7952454055 0 -1.36866782 1.7864507553 -0.036431831 0 2.0964965111 -1.0935255698 -0.1041736766 0 4.5060998048 0.3035507182 -3.3520256754 0 -1.6971014756 0.9752044096 2.9125895222 0 -2.4442940726 -1.0186986427 -0.623635417 0 2.8047841094 -1.4977915825 -1.1956057592 0 2.726315503 -2.401996826 -1.5165411941 0 -2.3346216966 1.8421793491 0.1489308665 0 -2.4434164954 1.7994852131 1.1746727045 0 3.0627479994 -0.9038801629 -1.9432727111 0 -2.7558937071 0.9988817527 -0.2714405013 0 -2.4552126871 1.5120206293 2.6356717255 0 -2.7077438447 2.1014906632 3.3543545066 0 3.5816334945 0.1042906845 -3.1677231421 0 3.0629124933 0.489722404 -3.8817581185 0 -3.0858224296 -0.3320226728 -0.8617756408 0 -3.9510761237 -0.7331419946 -0.9946666134 0 2.1626852856 -0.4457108246 1.4698893131