Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF37 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1786,1.9521,1.5354;.8939,1.4144,2.0508;.4919,2.0696,.5714;2.7482,.9518,2.9354;2.1899,-.2206,-1.5761;1.4599,-.7065,-2.0453;-1.8309,.5582,1.1993;-.7031,1.3871,1.469;2.9312,-.182,-2.1844;-2.7128,.9045,1.3492;1.9101,.5572,2.6891;2.1018,-.2228,2.0965;2.1941,-1.4065,.9912;1.2824,-1.7181,.9598;2.342,-1.0299,.1064;.7966,2.0669,-.9394;1.391,1.3234,-1.1727;-.0516,1.8271,-1.33;.1103,-1.363,-2.7268;-.0443,-2.2557,-2.4078;-.6099,-.8439,-2.3338;-1.7895,-.455,.1398;-.6674,-1.2632,.3647;-2.9515,-1.185,.096;-1.5959,.1862,-1.1325; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071804/Gau-20976.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071804/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF37/o #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 7H2O-BF3/ CONF37 gas 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 -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 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 6 9 15 17 19 8 10 22 12 13 14 15 17 18 20 21 25 23 24 25 1.0327 1.0204 1.0493 1.4747 1.5412 0.9586 0.9946 0.9596 1.8732 1.7846 1.6483 1.4254 0.9592 1.4666 0.9982 1.622 0.964 0.9729 0.9801 0.9641 0.9605 0.9709 1.8645 1.401 1.373 1.4378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A27 A28 A29 A30 A31 A32 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 12 12 14 3 3 17 6 6 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 21 22 22 22 22 22 22 25 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 25 23 24 25 24 25 25 22 108.5923 109.4608 105.0812 106.7141 105.7932 101.5778 121.6001 117.0235 101.9501 119.2065 121.0685 112.8468 118.3292 109.246 107.8358 101.7856 110.236 103.8394 110.7682 102.9271 104.3854 111.384 103.1217 104.0692 161.5315 107.7686 111.4974 109.5719 112.0971 106.9464 108.8382 113.2615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 5 1 11 5 5 1 1 5 1 11 5 5 2 3 6 8 12 15 17 2 3 6 8 12 15 17 11 16 19 7 13 13 16 11 16 19 7 13 13 16 5 12 7 5 3 1 2 5 12 7 5 3 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 175.4115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.27 172.9872 172.1954 171.1341 170.4929 177.99 182.3377 169.8884 176.454 182.3491 184.1538 170.1877 191.4639 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 8 8 8 10 10 10 2 2 4 4 6 20 19 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 19 19 21 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 21 21 25 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 12 14 12 14 12 14 3 18 3 18 3 18 20 21 20 21 20 21 23 24 25 23 24 25 14 15 14 15 25 25 22 21 21 21 135.291 -77.8092 -110.3267 36.5731 75.0661 -47.8498 -172.3882 64.6959 23.0453 132.3701 -91.7926 17.5322 -127.6945 -23.1696 109.983 -145.4921 -23.484 81.0409 106.8551 -0.0178 -138.2359 114.8913 -1.1238 -107.9966 105.9448 -144.0339 -27.2874 82.734 -131.7871 -21.7658 53.4186 176.8385 -62.6076 -155.8874 -32.4675 88.0864 -57.5577 50.5106 173.7304 -78.2013 -29.4037 86.9805 -57.8362 147.4649 30.9185 -90.3781 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 818.6237669180 25 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= 326 RedAO= T EigKep= 1.62D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 24 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00222 0.00351 0.00429 0.00504 0.00618 0.00816 0.00882 0.01222 0.01600 0.01805 0.01937 0.02018 0.02154 0.02605 0.02852 0.02865 0.03086 0.03579 0.03815 0.04277 0.04706 0.04782 0.04857 0.05250 0.05765 0.05976 0.06358 0.06601 0.07124 0.07719 0.07994 0.08196 0.08908 0.09376 0.09550 0.10172 0.10226 0.10895 0.11188 0.11710 0.12125 0.12479 0.13043 0.14403 0.14755 0.17682 0.19115 0.20735 0.21813 0.27273 0.33654 0.37463 0.39085 0.41560 0.41939 0.42758 0.47332 0.48986 0.50227 0.51040 0.52058 0.53764 0.55028 0.55541 0.55620 0.55676 0.56902 0.59101 -2.73683769e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.92763 1.94190 1.96607 2.88827 2.89520 1.81501 1.87722 1.81840 3.56915 3.47853 3.19736 2.77126 1.81553 2.76457 1.88452 3.11762 1.83685 1.84073 1.85022 1.83811 1.82055 1.84107 3.46267 2.68293 2.60419 2.75986 1.89883 1.90436 1.81580 1.87004 1.76382 1.79734 2.19331 2.12991 1.64677 2.10712 2.17493 1.94591 2.23917 1.85148 1.90687 1.88973 2.00878 1.82569 2.00219 1.78121 1.81632 2.01061 1.81618 1.82165 2.81337 1.91245 1.94478 1.90578 1.95126 1.83942 1.90681 1.91669 3.01598 3.15293 2.91937 2.99005 2.90970 2.95715 3.09033 3.26224 2.90640 3.11551 3.20310 3.25668 2.93356 3.45509 2.07359 -1.48781 -2.22314 0.49865 1.46543 -0.80920 -2.90034 1.10822 0.27499 2.18307 -1.70846 0.19962 -2.44778 -0.47611 1.72366 -2.58786 -0.64598 1.32569 1.94399 0.11077 -2.26657 2.18339 0.17212 -1.66110 1.77362 -2.57083 -0.58167 1.35707 -2.24354 -0.30480 1.12578 -2.98865 -0.88072 -2.36674 -0.19799 1.90994 -0.91339 1.06138 2.91962 -1.38879 -0.36983 1.74463 -1.40164 2.59155 0.53848 -1.56068 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00004 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00007 -0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00010 0.00012 -0.00004 -0.00048 -0.00004 -0.00005 -0.00003 -0.00046 0.00139 0.00029 -0.00043 0.00004 -0.00021 -0.00005 0.00010 -0.00003 0.00002 -0.00008 0.00001 -0.00000 0.00002 0.00000 0.00033 -0.00002 -0.00022 0.00010 -0.00014 0.00008 -0.00011 -0.00015 -0.00011 0.00010 -0.00013 0.00036 0.00056 -0.00020 -0.00053 -0.00050 -0.00012 0.00002 -0.00039 -0.00011 -0.00005 -0.00043 0.00016 -0.00006 0.00016 -0.00048 -0.00013 0.00009 -0.00005 -0.00011 0.00032 0.00001 -0.00016 -0.00001 0.00003 0.00036 0.00026 0.00067 -0.00009 0.00017 0.00045 -0.00032 -0.00005 0.00026 -0.00011 -0.00043 -0.00019 0.00028 0.00043 -0.00002 -0.00042 0.00004 -0.00036 -0.00045 0.00007 -0.00029 0.00023 -0.00026 -0.00030 -0.00027 -0.00031 0.00065 0.00029 0.00098 0.00063 0.00060 0.00025 -0.00039 -0.00030 -0.00073 -0.00064 -0.00026 -0.00017 -0.00031 -0.00055 -0.00021 -0.00044 -0.00062 -0.00085 0.00086 0.00076 0.00090 0.00050 0.00040 0.00054 -0.00055 -0.00085 0.00028 -0.00002 0.00180 0.00171 -0.00164 0.00016 0.00014 0.00023 -0.00002 -0.00005 -0.00008 0.00005 0.00012 0.00003 -0.00005 0.00001 -0.00008 -0.00015 0.00025 0.00005 -0.00002 0.00006 0.00005 -0.00017 -0.00001 -0.00001 0.00000 -0.00005 -0.00000 0.00000 -0.00014 -0.00002 -0.00006 0.00002 -0.00002 0.00010 0.00015 -0.00002 0.00016 -0.00000 -0.00011 0.00001 0.00001 -0.00016 -0.00014 0.00030 -0.00013 0.00024 -0.00012 -0.00028 -0.00006 0.00000 -0.00008 -0.00001 0.00008 0.00008 0.00033 0.00008 0.00018 -0.00005 0.00010 -0.00013 -0.00005 0.00008 0.00005 -0.00022 -0.00031 -0.00005 -0.00047 -0.00004 0.00021 -0.00023 0.00032 -0.00000 -0.00017 -0.00003 -0.00019 0.00010 -0.00015 -0.00020 -0.00014 0.00002 -0.00007 0.00009 0.00000 0.00012 0.00014 0.00026 0.00006 0.00009 -0.00007 -0.00004 0.00019 -0.00026 0.00010 -0.00035 0.00018 -0.00026 0.00017 0.00009 0.00010 0.00002 -0.00001 -0.00009 -0.00016 0.00007 -0.00020 0.00003 -0.00018 0.00005 -0.00023 -0.00027 -0.00023 -0.00026 -0.00029 -0.00026 0.00024 0.00008 0.00021 0.00005 0.00036 0.00064 -0.00027 0.00004 0.00012 0.00011 -0.00001 0.00005 0.00004 0.00001 -0.00036 -0.00001 -0.00011 -0.00001 -0.00054 0.00124 0.00054 -0.00038 0.00002 -0.00015 0.00000 -0.00007 -0.00004 0.00001 -0.00007 -0.00004 -0.00001 0.00002 -0.00013 0.00031 -0.00008 -0.00021 0.00008 -0.00004 0.00022 -0.00013 0.00000 -0.00011 -0.00001 -0.00013 0.00037 0.00040 -0.00034 -0.00022 -0.00062 0.00012 -0.00009 -0.00067 -0.00018 -0.00004 -0.00051 0.00015 0.00002 0.00024 -0.00015 -0.00005 0.00027 -0.00010 -0.00001 0.00020 -0.00004 -0.00008 0.00004 -0.00019 0.00005 0.00021 0.00020 -0.00013 0.00038 0.00022 0.00000 -0.00006 0.00010 -0.00014 -0.00062 -0.00009 0.00013 0.00023 -0.00016 -0.00040 -0.00003 -0.00027 -0.00045 0.00019 -0.00016 0.00049 -0.00020 -0.00021 -0.00034 -0.00036 0.00083 0.00003 0.00108 0.00028 0.00079 -0.00001 -0.00022 -0.00021 -0.00063 -0.00062 -0.00027 -0.00026 -0.00047 -0.00047 -0.00041 -0.00042 -0.00080 -0.00081 0.00062 0.00049 0.00067 0.00024 0.00010 0.00028 -0.00030 -0.00077 0.00049 0.00003 0.00216 0.00234 -0.00191 0.00020 0.00026 0.00034 1.92762 1.94194 1.96611 2.88828 2.89484 1.81500 1.87711 1.81839 3.56862 3.47977 3.19791 2.77088 1.81555 2.76442 1.88452 3.11755 1.83681 1.84074 1.85015 1.83806 1.82054 1.84109 3.46254 2.68325 2.60412 2.75965 1.89891 1.90433 1.81602 1.86991 1.76383 1.79722 2.19330 2.12978 1.64714 2.10752 2.17459 1.94569 2.23855 1.85160 1.90678 1.88906 2.00861 1.82565 2.00168 1.78136 1.81634 2.01085 1.81603 1.82160 2.81364 1.91235 1.94477 1.90598 1.95122 1.83934 1.90686 1.91650 3.01603 3.15314 2.91956 2.98992 2.91008 2.95737 3.09033 3.26219 2.90650 3.11537 3.20249 3.25660 2.93369 3.45532 2.07343 -1.48820 -2.22317 0.49838 1.46498 -0.80901 -2.90050 1.10870 0.27479 2.18285 -1.70880 0.19926 -2.44695 -0.47608 1.72474 -2.58757 -0.64520 1.32568 1.94377 0.11055 -2.26720 2.18277 0.17186 -1.66136 1.77315 -2.57130 -0.58208 1.35665 -2.24434 -0.30561 1.12640 -2.98817 -0.88006 -2.36650 -0.19789 1.91022 -0.91369 1.06062 2.92011 -1.38877 -0.36766 1.74697 -1.40356 2.59175 0.53875 -1.56035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.001139 0.000457 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.340569e-07 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 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 6 9 15 17 19 8 10 22 12 13 14 15 17 18 20 21 25 23 24 25 1.0201 1.0276 1.0404 1.5284 1.5321 0.9605 0.9934 0.9623 1.8887 1.8408 1.692 1.4665 0.9607 1.4629 0.9972 1.6498 0.972 0.9741 0.9791 0.9727 0.9634 0.9743 1.8324 1.4197 1.3781 1.4605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A27 A28 A29 A30 A31 A32 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 12 12 14 3 3 17 6 6 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 21 22 22 22 22 22 22 25 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 25 23 24 25 24 25 25 22 108.7947 109.1119 104.0376 107.1454 101.0597 102.9797 125.6676 122.0347 94.3529 120.7289 124.6141 111.4926 128.2949 106.082 109.2558 108.2735 115.0948 104.6042 114.7171 102.0556 104.0672 115.1994 104.0594 104.3731 161.1943 109.5754 111.4275 109.1934 111.799 105.3911 109.2524 109.8181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 1 5 1 11 5 5 1 1 5 1 11 5 2 3 6 8 12 15 17 2 3 6 8 12 15 11 16 19 7 13 13 16 11 16 19 7 13 13 5 12 7 5 3 1 2 5 12 7 5 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.8028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.6494 167.2674 171.3173 166.7134 169.4324 177.0626 186.9129 166.5244 178.5054 183.5244 186.5943 168.0805 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 8 8 8 10 10 10 2 2 4 4 6 20 19 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 19 19 21 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 21 21 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 12 14 12 14 12 14 3 18 3 18 3 18 20 21 20 21 20 21 23 24 25 23 24 25 14 15 14 15 25 25 22 21 21 118.8077 -85.245 -127.3767 28.5706 83.9628 -46.3639 -166.1772 63.4961 15.7557 125.0805 -97.8876 11.4371 -140.2476 -27.2791 98.7583 -148.2732 -37.0121 75.9564 111.3826 6.3465 -129.8649 125.099 9.8619 -95.1742 101.6211 -147.2974 -33.3272 77.7543 -128.5453 -17.4638 64.5025 -171.2373 -50.4618 -135.6042 -11.344 109.4315 -52.3331 60.8128 167.2821 -79.572 -21.1895 99.96 -80.3082 148.4847 30.8527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0261144481 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1786,1.9521,1.5354;.8939,1.4144,2.0508;.4919,2.0696,.5714;2.7482,.9518,2.9354;2.1899,-.2206,-1.5761;1.4599,-.7065,-2.0453;-1.8309,.5582,1.1993;-.7031,1.3871,1.469;2.9312,-.182,-2.1844;-2.7128,.9045,1.3492;1.9101,.5572,2.6891;2.1018,-.2229,2.0965;2.1941,-1.4065,.9912;1.2824,-1.7181,.9598;2.342,-1.0299,.1064;.7966,2.0669,-.9394;1.391,1.3234,-1.1727;-.0516,1.8271,-1.33;.1103,-1.363,-2.7268;-.0443,-2.2557,-2.4078;-.6099,-.8439,-2.3338;-1.7895,-.455,.1398;-.6674,-1.2632,.3647;-2.9515,-1.185,.096;-1.5959,.1862,-1.1325; 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0.000000 1.020059 0.000000 1.027608 1.664910 0.000000 3.258510 2.253431 3.655841 0.000000 4.448795 4.388524 3.675675 4.996840 0.000000 4.806431 4.856265 4.056588 5.671725 0.993380 0.000000 2.498805 3.007666 2.842239 4.954823 5.029881 4.891285 0.000000 1.040400 1.678662 1.630049 3.847186 4.624512 4.776406 1.466489 0.000000 5.260026 5.164601 4.445934 5.549208 0.962256 1.573635 5.983118 5.523040 0.000000 3.136046 3.708102 3.580563 5.668541 5.959019 5.776898 0.960737 2.124488 6.908858 0.000000 2.539200 1.528407 2.995540 0.960462 4.546668 5.105922 4.013245 2.981450 5.226862 4.748087 0.000000 2.919163 2.043274 3.137573 1.596475 3.837863 4.352447 3.996530 3.194135 4.522019 4.831624 0.997244 0.000000 3.757239 3.198650 3.646749 3.187313 2.838432 3.133408 4.109770 3.757564 3.544944 5.023899 2.626387 1.649775 0.000000 3.655650 3.278459 3.597890 3.756360 3.083584 3.098627 3.421925 3.391404 3.914957 4.307256 3.012342 2.161529 0.972018 0.000000 3.887856 3.474091 3.516154 3.638866 1.888715 2.296493 4.400821 3.987067 2.571498 5.353520 3.147371 2.243589 0.974073 1.539837 0.000000 2.545041 3.073983 1.532076 4.730112 2.792669 3.092865 3.604602 2.857171 3.459708 4.371212 4.131965 3.979863 3.930054 3.885334 3.434688 0.000000 3.094412 3.354835 2.135494 4.619760 1.840758 2.279608 4.080034 3.407661 2.488658 4.939678 4.083132 3.731545 3.407134 3.492982 2.735577 0.979094 0.000000 2.835520 3.486354 1.978855 5.315817 3.024268 3.006107 3.140815 2.792783 3.775703 3.852852 4.596604 4.374375 4.113193 3.841220 3.672265 0.972684 1.538732 0.000000 5.466126 5.681481 4.820410 6.801606 2.669710 1.691973 4.743132 5.120946 3.196990 5.479295 6.082665 5.337014 4.012960 3.570985 3.456725 3.904927 3.406636 3.380679 0.000000 5.838683 5.957264 5.323584 6.932713 3.206059 2.275728 4.865889 5.398345 3.743744 5.573228 6.197815 5.386871 3.934517 3.396467 3.546175 4.614192 4.111844 4.087959 0.963394 0.000000 4.872434 5.217846 4.272615 6.610794 2.989771 2.147750 3.938086 4.426398 3.684281 4.617526 5.816501 5.180444 4.056424 3.479959 3.615577 3.448383 3.182633 2.751408 0.974254 1.530778 0.000000 3.483845 3.907599 3.459107 5.648725 4.458804 4.056600 1.462948 2.593873 5.398322 2.023150 4.699861 4.371696 3.900337 3.051198 4.046289 3.654984 3.898933 2.960419 3.521653 3.554918 2.702791 0.000000 3.795905 3.865786 3.757649 5.104588 3.856759 3.467922 2.355356 3.088400 4.778019 3.089394 4.199890 3.625207 2.795465 1.850695 3.058401 3.936290 3.847946 3.451696 3.101179 2.878390 2.614976 1.419748 0.000000 4.713702 5.172768 4.757601 6.894874 5.630904 5.077742 2.347840 3.741587 6.535856 2.360292 5.936741 5.617199 5.071958 4.146835 5.264166 4.900001 5.171728 4.097692 4.143517 4.014290 3.324250 1.378081 2.316875 0.000000 3.611373 4.201941 3.182969 6.046539 3.779382 3.311830 2.382849 2.991060 4.641361 2.964671 5.164196 4.804851 4.216491 3.545244 4.016324 2.784705 3.048780 1.891943 2.772459 3.178201 1.832369 1.460455 2.291122 2.315011 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5735,-1.6492,1.15;2.2622,-1.518,.4091;1.3859,-.7408,1.5923;4.0561,-1.0782,-.8818;.9829,2.6786,.3056;.0145,2.7761,.1069;-.6853,-2.0645,.1653;.6622,-1.9157,.7246;1.3287,3.5611,.4714;-1.1888,-2.8706,.3057;3.1032,-1.1821,-.8222;2.6595,-.4008,-1.255;1.6062,.7833,-1.7134;.7142,.399,-1.7535;1.525,1.5278,-1.0905;.7997,.5697,2.1271;1.0107,1.3614,1.5911;-.1539,.4374,1.9881;-1.6412,2.5689,-.1738;-1.8919,2.4766,-1.0994;-1.8408,1.6998,.2187;-1.5524,-.9513,-.2209;-.9619,-.2401,-1.2986;-2.8229,-1.3865,-.53;-1.6255,.0048,.8806; 0.7321161 0.6118229 0.4732989 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.49D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 1.56030118e+00 7.83769708e-01 5.81321378e-01 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000934250 0.001062902 0.001131387 -0.002132860 0.001892293 -0.001481888 0.000123562 -0.000022707 0.001802500 0.002885523 0.000683431 0.002032983 0.000299889 0.001104042 0.003440607 -0.000475443 -0.000917142 -0.001621652 0.000146171 0.002235761 0.002465388 -0.000227336 -0.000591304 -0.000362814 0.002574513 -0.000049746 -0.002020037 -0.001896289 -0.000468408 -0.000007079 -0.000339862 0.000151137 0.001445282 0.001121431 -0.000815657 -0.000280254 0.001933009 0.000037568 0.001945044 -0.005267276 -0.001624532 -0.001015317 0.000160181 0.000744958 -0.003114293 0.001032584 0.001713806 0.000666208 0.001195382 -0.001102096 -0.000748324 -0.004011352 -0.001455882 -0.001945260 0.001869558 0.000676923 -0.000951695 -0.000901361 -0.003450421 0.000279558 -0.004014320 0.002237434 0.002362568 -0.003013351 0.001943465 0.003281825 0.009910071 -0.005357054 0.001054249 -0.006444251 -0.003497076 0.000076233 0.004537577 0.004868303 -0.008435217 0.009910071 0.002635907 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032229639837 -860.032231381089 -0.000001741251 -860.032231372489 0.000000008599 -860.032231407995 -0.000000035506 -860.032231408317 -0.000000000321 -860.032231408359 -0.000000000043 -860.032231408376 -0.000000000016 -860.032231408 7 8.574089234442e+02 -3.681420906523e+03 1.143385504331e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT9607.900S Mon Apr 24 23:33:31 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.704345 0.519123 0.441376 0.289940 -0.780105 0.433787 -0.814892 0.499098 0.304291 0.298258 -0.711356 0.415701 -0.553138 0.273591 0.345424 -0.593159 0.379603 0.273794 -0.554760 0.261638 0.292263 0.952675 -0.463393 -0.340003 -0.465410 -0.00000 -24.65242 -24.64545 -24.63344 -19.19282 -19.16131 -19.15368 -19.15164 -19.15021 -19.14064 -19.13401 -6.86054 -1.20000 -1.15732 -1.15423 -1.10050 -1.05544 -1.04535 -1.04025 -1.03409 -1.02477 -1.01981 -0.60795 -0.59311 -0.58754 -0.57816 -0.57149 -0.56089 -0.55784 -0.54808 -0.52738 -0.50406 -0.49831 -0.46764 -0.46064 -0.43834 -0.43267 -0.42458 -0.41757 -0.41346 -0.40828 -0.39398 -0.39244 -0.38799 -0.36897 -0.36409 -0.35756 -0.35448 -0.34910 -0.34489 -0.33713 -0.33178 -0.01906 0.00373 0.01443 0.02618 0.03991 0.05943 0.06972 0.08122 0.08748 0.09868 0.11245 0.11586 0.12171 0.13287 0.13600 0.13781 0.14143 0.15163 0.15672 0.16675 0.17273 0.17808 0.18584 0.19684 0.19877 0.20775 0.21485 0.21970 0.22513 0.22846 0.23121 0.23438 0.24287 0.25011 0.25117 0.25729 0.26403 0.26930 0.28178 0.28535 0.29048 0.29411 0.30387 0.30907 0.31601 0.32463 0.33214 0.33872 0.34210 0.35697 0.37184 0.37980 0.39879 0.41652 0.42396 0.43198 0.44079 0.45451 0.46400 0.47896 0.48551 0.50046 0.50506 0.51698 0.52740 0.53525 0.54335 0.55188 0.55699 0.57946 0.58286 0.59469 0.60863 0.61051 0.62978 0.64187 0.64956 0.66463 0.67230 0.76375 0.91811 0.92734 0.93574 0.95334 0.95936 0.96558 0.97289 0.98104 0.98134 0.98509 0.99565 1.01792 1.03183 1.03663 1.05622 1.05942 1.06867 1.07752 1.07800 1.08831 1.10271 1.11748 1.17974 1.19668 1.22777 1.24904 1.25560 1.27186 1.27721 1.29345 1.30975 1.32180 1.34162 1.34633 1.35941 1.37088 1.37893 1.38375 1.39466 1.40037 1.40514 1.41954 1.42792 1.44151 1.45849 1.47069 1.48435 1.49422 1.49878 1.51501 1.52466 1.53631 1.54216 1.56092 1.57698 1.58372 1.60883 1.62320 1.65130 1.66569 1.69432 1.70261 1.73322 1.73994 1.77905 1.78465 1.80413 1.84355 1.88342 1.97451 2.00531 2.01169 2.04117 2.05298 2.07279 2.07586 2.13824 2.14872 2.17618 2.20861 2.23466 2.24787 2.26935 2.29819 2.30047 2.33312 2.36433 2.37242 2.41690 2.42347 2.46200 2.50525 2.53904 2.58594 2.60057 2.64241 2.67338 2.70406 2.71580 2.72967 2.74798 2.78928 2.83237 2.87716 3.04385 3.05678 3.09286 3.10509 3.11208 3.11538 3.12163 3.13509 3.14517 3.15060 3.16047 3.21136 3.22793 3.24623 3.27107 3.28969 3.30661 3.32200 3.34252 3.35741 3.49094 3.57543 3.64929 3.66973 3.67257 3.72100 3.74226 3.78310 3.80041 3.80613 3.81492 3.82750 3.84474 3.85414 3.86781 3.87967 3.88242 3.88703 3.89007 3.90287 3.92630 3.93912 3.94486 3.98469 4.09472 4.22778 4.23790 4.36743 4.64547 4.67797 4.93860 4.95811 4.98332 4.99397 5.00091 5.02396 5.08191 5.24763 5.33242 5.37736 5.39457 5.40888 5.46481 5.54150 5.60325 5.62631 5.63925 5.65327 5.69949 5.72478 5.78821 6.32278 6.34077 6.38305 6.42177 6.44431 6.46029 6.54210 6.61907 6.67560 14.54942 49.84270 49.87348 49.89086 49.89793 49.91756 49.93218 49.93638 66.84361 66.84875 66.85151 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.628664 0.480598 0.424805 0.304673 -0.773775 0.413766 -0.840646 0.490670 0.315606 0.320722 -0.706476 0.401614 -0.581898 0.276578 0.345067 -0.585758 0.373135 0.278049 -0.551773 0.265252 0.283526 0.977307 -0.455451 -0.343559 -0.483369 -0.00000 1.66507571e+00 6.87460284e-01 2.54931979e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2322 1.7473 0.6480 4.6244 -64.9331 -55.6428 -75.6735 1.2290 -0.1028 -3.1987 0.4834 9.7737 -10.2570 1.2290 -0.1028 -3.1987 81.7221 17.0122 -7.2394 7.7098 5.9525 -6.3963 -16.2346 3.1141 4.0972 16.2817 -1083.3070 -868.5431 -601.1382 -69.4990 -43.6911 144.3416 -7.9173 2.2630 -3.2981 -393.9968 -318.8051 -270.4130 -9.1265 22.7845 -14.9573 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0322314 2.178E-9 2.655E-5 3.6464409,-4.4928803,0.8464394,-1.6984164,-3.3475789,5.5541269 C01 [X(B1F3H14O7)] 1.7183242 0.5772395 0.1556456 -0.000024328 -0.000032770 -0.000018393 -0.000000828 0.000016287 0.000009889 0.000029822 0.000002569 -0.000008295 0.000002241 0.000004214 -0.000004089 -0.000020421 -0.000023168 -0.000014048 0.000058518 0.000028857 0.000015814 0.000013578 -0.000026566 -0.000002354 0.000004417 0.000014249 0.000002532 -0.000008841 -0.000007796 -0.000004509 -0.000000728 0.000002485 0.000000011 -0.000023381 0.000000626 -0.000007420 -0.000002556 -0.000022629 -0.000014689 0.000011203 -0.000016186 -0.000017131 0.000017432 0.000021173 0.000023335 -0.000003750 0.000012307 0.000003952 -0.000047524 -0.000021124 -0.000003360 -0.000002479 0.000005538 0.000027273 0.000025671 0.000021456 0.000001959 0.000010718 0.000026977 -0.000026276 -0.000016923 -0.000002157 -0.000013432 -0.000019393 -0.000051452 0.000070086 -0.000088740 0.000083075 -0.000051077 0.000051593 -0.000048763 0.000014842 0.000039971 0.000008711 0.000007118 -0.000005271 0.000004087 0.000008262 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2091,2.0132,1.5552;.9306,1.5356,2.0954;.5204,2.0859,.5786;2.7917,.8374,3.1569;2.2798,-.194,-1.7055;1.5684,-.7191,-2.1581;-1.7548,.506,1.2154;-.6361,1.4085,1.5063;3.0433,-.187,-2.2911;-2.6388,.7003,1.5375;1.9489,.6079,2.7577;2.0801,-.1533,2.127;1.9458,-1.2547,.9061;1.0051,-1.4726,.7943;2.2301,-.9373,.0302;.7241,1.9942,-.9371;1.4071,1.3524,-1.2203;-.1125,1.5942,-1.2307;.1332,-1.4556,-2.6686;-.0169,-2.3433,-2.3256;-.5679,-.9166,-2.2597;-1.7858,-.4487,.1073;-.7767,-1.4294,.296;-3.0331,-1.0181,-.0318;-1.4302,.2403,-1.1303; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF37 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2091,2.0132,1.5552;.9306,1.5356,2.0954;.5204,2.0859,.5786;2.7917,.8374,3.1569;2.2798,-.194,-1.7055;1.5684,-.7191,-2.1581;-1.7548,.506,1.2154;-.6361,1.4085,1.5063;3.0433,-.187,-2.2911;-2.6388,.7003,1.5375;1.9489,.6079,2.7577;2.0801,-.1533,2.127;1.9458,-1.2547,.9061;1.0051,-1.4726,.7943;2.2301,-.9373,.0302;.7241,1.9942,-.9371;1.4071,1.3524,-1.2203;-.1125,1.5942,-1.2307;.1332,-1.4556,-2.6686;-.0169,-2.3433,-2.3256;-.5679,-.9166,-2.2597;-1.7858,-.4487,.1073;-.7767,-1.4294,.296;-3.0331,-1.0181,-.0318;-1.4302,.2403,-1.1303; Optimization 7H2O-BF3/ CONF37 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 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF37/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 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 12 13 13 16 16 19 19 21 22 22 22 2 3 8 11 16 11 6 9 15 17 19 8 10 22 12 13 14 15 17 18 20 21 25 23 24 25 1.0201 1.0276 1.0404 1.5284 1.5321 0.9605 0.9934 0.9623 1.8887 1.8408 1.692 1.4665 0.9607 1.4629 0.9972 1.6498 0.972 0.9741 0.9791 0.9727 0.9634 0.9743 1.8324 1.4197 1.3781 1.4605 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A27 A28 A29 A30 A31 A32 2 2 3 6 6 6 9 9 15 8 8 10 2 2 4 12 12 14 3 3 17 6 6 20 19 7 7 7 23 23 24 21 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 21 22 22 22 22 22 22 25 3 8 8 9 15 17 15 17 17 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 25 23 24 25 24 25 25 22 108.7947 109.1119 104.0376 107.1454 101.0597 102.9797 125.6676 122.0347 94.3529 120.7289 124.6141 111.4926 128.2949 106.082 109.2558 108.2735 115.0948 104.6042 114.7171 102.0556 104.0672 115.1994 104.0594 104.3731 161.1943 109.5754 111.4275 109.1934 111.799 105.3911 109.2524 109.8181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 5 1 11 5 5 1 1 5 1 11 5 5 2 3 6 8 12 15 17 2 3 6 8 12 15 17 11 16 19 7 13 13 16 11 16 19 7 13 13 16 5 12 7 5 3 1 2 5 12 7 5 3 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.8028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.6494 167.2674 171.3173 166.7134 169.4324 177.0626 186.9129 166.5244 178.5054 183.5244 186.5943 168.0805 197.9621 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 17 17 6 6 9 9 15 15 9 9 15 15 17 17 8 8 8 10 10 10 2 2 4 4 6 20 19 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 19 19 21 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 13 21 21 25 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 12 14 12 14 12 14 3 18 3 18 3 18 20 21 20 21 20 21 23 24 25 23 24 25 14 15 14 15 25 25 22 21 21 21 118.8077 -85.245 -127.3767 28.5706 83.9628 -46.3639 -166.1772 63.4961 15.7557 125.0805 -97.8876 11.4371 -140.2476 -27.2791 98.7583 -148.2732 -37.0121 75.9564 111.3826 6.3465 -129.8649 125.099 9.8619 -95.1742 101.6211 -147.2974 -33.3272 77.7543 -128.5453 -17.4638 64.5025 -171.2373 -50.4618 -135.6042 -11.344 109.4315 -52.3331 60.8128 167.2821 -79.572 -21.1895 99.96 -80.3082 148.4847 30.8527 -89.4205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00059 0.00094 0.00158 0.00211 0.00280 0.00360 0.00449 0.00519 0.00534 0.00627 0.00708 0.00749 0.00960 0.01032 0.01091 0.01220 0.01265 0.01313 0.01540 0.01641 0.01753 0.01867 0.01966 0.02141 0.02221 0.02368 0.02483 0.02662 0.02856 0.03199 0.03387 0.03506 0.03945 0.04301 0.04361 0.04865 0.05441 0.05862 0.06009 0.06229 0.07230 0.07950 0.08501 0.08677 0.09572 0.09958 0.13591 0.14852 0.17443 0.22452 0.24902 0.28133 0.29303 0.33861 0.34286 0.37193 0.39957 0.41276 0.43878 0.46437 0.48705 0.49147 0.49472 0.49607 0.53607 0.53944 0.54400 0.54586 Angle between quadratic step and forces= 80.91 degrees. 1 2 3 0.00611664 0.00017901 0.00000004 0.00010359 0.00003401 0.00003401 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1.92763 1.94190 1.96607 2.88827 2.89520 1.81501 1.87722 1.81840 3.56915 3.47853 3.19736 2.77126 1.81553 2.76457 1.88452 3.11762 1.83685 1.84073 1.85022 1.83811 1.82055 1.84107 3.46267 2.68293 2.60419 2.75986 1.89883 1.90436 1.81580 1.87004 1.76382 1.79734 2.19331 2.12991 1.64677 2.10712 2.17493 1.94591 2.23917 1.85148 1.90687 1.88973 2.00878 1.82569 2.00219 1.78121 1.81632 2.01061 1.81618 1.82165 2.81337 1.91245 1.94478 1.90578 1.95126 1.83942 1.90681 1.91669 3.01598 3.15293 2.91937 2.99005 2.90970 2.95715 3.09033 3.26224 2.90640 3.11551 3.20310 3.25668 2.93356 3.45509 2.07359 -1.48781 -2.22314 0.49865 1.46543 -0.80920 -2.90034 1.10822 0.27499 2.18307 -1.70846 0.19962 -2.44778 -0.47611 1.72366 -2.58786 -0.64598 1.32569 1.94399 0.11077 -2.26657 2.18339 0.17212 -1.66110 1.77362 -2.57083 -0.58167 1.35707 -2.24354 -0.30480 1.12578 -2.98865 -0.88072 -2.36674 -0.19799 1.90994 -0.91339 1.06138 2.91962 -1.38879 -0.36983 1.74463 -1.40164 2.59155 0.53848 -1.56068 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 0.00000 -0.00004 -0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00000 0.00001 -0.00001 0.00007 -0.00004 -0.00004 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00002 -0.00013 -0.00068 -0.00032 0.00000 -0.00035 -0.00001 -0.00086 0.00094 0.00100 0.00006 -0.00001 -0.00019 0.00025 -0.00141 -0.00002 0.00000 -0.00006 -0.00007 -0.00021 0.00022 -0.00654 -0.00022 -0.00009 0.00031 -0.00030 0.00021 0.00011 -0.00017 0.00164 -0.00137 0.00042 -0.00085 0.00040 0.00073 -0.00151 0.00034 -0.00083 0.00186 -0.00007 -0.00330 -0.00034 -0.00006 -0.00036 0.00070 0.00013 0.00842 0.00177 0.00212 0.00677 -0.00030 0.00023 0.00019 0.00037 -0.00015 -0.00036 0.00033 -0.00043 -0.00001 -0.00036 -0.00066 0.00136 -0.00002 0.00115 -0.00098 0.00020 -0.00232 0.00003 0.00021 0.00090 -0.00008 0.00720 0.00536 0.00681 0.00497 0.00376 0.00245 0.00392 0.00260 -0.00307 -0.00260 -0.00324 -0.00277 0.00319 -0.00072 0.00124 -0.00267 0.00195 -0.00197 0.00263 0.00177 0.00043 -0.00042 0.00094 0.00009 -0.02061 -0.01349 -0.02318 -0.01606 -0.02358 -0.01646 -0.00483 -0.00441 -0.00458 -0.00597 -0.00555 -0.00573 -0.00013 -0.00213 -0.00118 -0.00318 0.05902 0.07025 -0.05190 0.00146 0.00179 0.00163 0.00013 0.00005 -0.00011 -0.00068 -0.00030 0.00000 -0.00036 -0.00001 -0.00086 0.00096 0.00099 0.00007 -0.00001 -0.00020 0.00025 -0.00141 -0.00002 0.00000 -0.00004 -0.00007 -0.00021 0.00019 -0.00656 -0.00022 -0.00009 0.00029 -0.00031 0.00019 0.00015 -0.00016 0.00165 -0.00140 0.00040 -0.00082 0.00039 0.00076 -0.00156 0.00036 -0.00082 0.00185 -0.00007 -0.00330 -0.00034 -0.00005 -0.00035 0.00070 0.00012 0.00842 0.00158 0.00217 0.00661 -0.00031 0.00027 0.00010 0.00037 -0.00012 -0.00034 0.00040 -0.00042 -0.00003 -0.00047 -0.00067 0.00136 -0.00001 0.00113 -0.00096 0.00024 -0.00236 -0.00002 0.00020 0.00093 -0.00004 0.00718 0.00535 0.00679 0.00496 0.00375 0.00244 0.00393 0.00262 -0.00306 -0.00260 -0.00323 -0.00276 0.00321 -0.00070 0.00125 -0.00267 0.00193 -0.00198 0.00263 0.00178 0.00043 -0.00042 0.00094 0.00009 -0.02060 -0.01346 -0.02318 -0.01605 -0.02354 -0.01641 -0.00484 -0.00440 -0.00459 -0.00600 -0.00556 -0.00575 -0.00012 -0.00211 -0.00118 -0.00318 0.05908 0.07027 -0.05187 0.00140 0.00177 0.00159 1.92777 1.94195 1.96596 2.88759 2.89491 1.81501 1.87686 1.81839 3.56829 3.47949 3.19835 2.77134 1.81552 2.76437 1.88477 3.11621 1.83682 1.84073 1.85018 1.83804 1.82034 1.84127 3.45611 2.68271 2.60410 2.76015 1.89852 1.90455 1.81595 1.86988 1.76547 1.79593 2.19371 2.12909 1.64716 2.10788 2.17336 1.94627 2.23835 1.85334 1.90680 1.88642 2.00844 1.82564 2.00184 1.78191 1.81644 2.01903 1.81776 1.82382 2.81999 1.91215 1.94505 1.90589 1.95163 1.83930 1.90647 1.91709 3.01556 3.15289 2.91890 2.98938 2.91106 2.95714 3.09146 3.26128 2.90664 3.11315 3.20308 3.25689 2.93449 3.45505 2.08077 -1.48245 -2.21635 0.50361 1.46918 -0.80677 -2.89641 1.11083 0.27192 2.18047 -1.71169 0.19685 -2.44458 -0.47681 1.72490 -2.59052 -0.64405 1.32371 1.94662 0.11254 -2.26614 2.18297 0.17306 -1.66101 1.75303 -2.58429 -0.60485 1.34102 -2.26708 -0.32121 1.12094 -2.99306 -0.88531 -2.37274 -0.20355 1.90419 -0.91350 1.05927 2.91844 -1.39197 -0.31075 1.81490 -1.45351 2.59295 0.54026 -1.55909 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.051057 0.006196 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.396357e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.6208078798 25 25 25 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) -0.0265605410 0.000000 1.020059 0.000000 1.027608 1.664910 0.000000 3.258510 2.253431 3.655841 0.000000 4.448795 4.388524 3.675675 4.996840 0.000000 4.806431 4.856265 4.056588 5.671725 0.993380 0.000000 2.498805 3.007666 2.842239 4.954823 5.029881 4.891285 0.000000 1.040400 1.678662 1.630049 3.847186 4.624512 4.776406 1.466489 0.000000 5.260026 5.164601 4.445934 5.549208 0.962256 1.573635 5.983118 5.523040 0.000000 3.136046 3.708102 3.580563 5.668541 5.959019 5.776898 0.960737 2.124488 6.908858 0.000000 2.539200 1.528407 2.995540 0.960462 4.546668 5.105922 4.013245 2.981450 5.226862 4.748087 0.000000 2.919163 2.043274 3.137573 1.596475 3.837863 4.352447 3.996530 3.194135 4.522019 4.831624 0.997244 0.000000 3.757239 3.198650 3.646749 3.187313 2.838432 3.133408 4.109770 3.757564 3.544944 5.023899 2.626387 1.649775 0.000000 3.655650 3.278459 3.597890 3.756360 3.083584 3.098627 3.421925 3.391404 3.914957 4.307256 3.012342 2.161529 0.972018 0.000000 3.887856 3.474091 3.516154 3.638866 1.888715 2.296493 4.400821 3.987067 2.571498 5.353520 3.147371 2.243589 0.974073 1.539837 0.000000 2.545041 3.073983 1.532076 4.730112 2.792669 3.092865 3.604602 2.857171 3.459708 4.371212 4.131965 3.979863 3.930054 3.885334 3.434688 0.000000 3.094412 3.354835 2.135494 4.619760 1.840758 2.279608 4.080034 3.407661 2.488658 4.939678 4.083132 3.731545 3.407134 3.492982 2.735577 0.979094 0.000000 2.835520 3.486354 1.978855 5.315817 3.024268 3.006107 3.140815 2.792783 3.775703 3.852852 4.596604 4.374375 4.113193 3.841220 3.672265 0.972684 1.538732 0.000000 5.466126 5.681481 4.820410 6.801606 2.669710 1.691973 4.743132 5.120946 3.196990 5.479295 6.082665 5.337014 4.012960 3.570985 3.456725 3.904927 3.406636 3.380679 0.000000 5.838683 5.957264 5.323584 6.932713 3.206059 2.275728 4.865889 5.398345 3.743744 5.573228 6.197815 5.386871 3.934517 3.396467 3.546175 4.614192 4.111844 4.087959 0.963394 0.000000 4.872434 5.217846 4.272615 6.610794 2.989771 2.147750 3.938086 4.426398 3.684281 4.617526 5.816501 5.180444 4.056424 3.479959 3.615577 3.448383 3.182633 2.751408 0.974254 1.530778 0.000000 3.483845 3.907599 3.459107 5.648725 4.458804 4.056600 1.462948 2.593873 5.398322 2.023150 4.699861 4.371696 3.900337 3.051198 4.046289 3.654984 3.898933 2.960419 3.521653 3.554918 2.702791 0.000000 3.795905 3.865786 3.757649 5.104588 3.856759 3.467922 2.355356 3.088400 4.778019 3.089394 4.199890 3.625207 2.795465 1.850695 3.058401 3.936290 3.847946 3.451696 3.101179 2.878390 2.614976 1.419748 0.000000 4.713702 5.172768 4.757601 6.894874 5.630904 5.077742 2.347840 3.741587 6.535856 2.360292 5.936741 5.617199 5.071958 4.146835 5.264166 4.900001 5.171728 4.097692 4.143517 4.014290 3.324250 1.378081 2.316875 0.000000 3.611373 4.201941 3.182969 6.046539 3.779382 3.311830 2.382849 2.991060 4.641361 2.964671 5.164196 4.804851 4.216491 3.545244 4.016324 2.784705 3.048780 1.891943 2.772459 3.178201 1.832369 1.460455 2.291122 2.315011 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5735,-1.6492,1.15;2.2622,-1.518,.4091;1.3859,-.7408,1.5923;4.0561,-1.0782,-.8818;.9829,2.6786,.3056;.0145,2.7761,.1069;-.6853,-2.0645,.1653;.6622,-1.9157,.7246;1.3287,3.5611,.4714;-1.1888,-2.8706,.3057;3.1032,-1.1821,-.8222;2.6595,-.4008,-1.255;1.6062,.7833,-1.7134;.7142,.399,-1.7535;1.525,1.5278,-1.0905;.7997,.5697,2.1271;1.0107,1.3614,1.5911;-.1539,.4374,1.9881;-1.6412,2.5689,-.1738;-1.8919,2.4766,-1.0994;-1.8408,1.6998,.2187;-1.5524,-.9513,-.2209;-.9619,-.2401,-1.2986;-2.8229,-1.3865,-.53;-1.6255,.0048,.8806; 0.7321161 0.6118229 0.4732989 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= 326 RedAO= T EigKep= 1.49D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032231408373 -860.032231408 1 8.574089275187e+02 -3.681420905716e+03 1.143385499451e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.60D+01 1.30D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.45D+00 2.35D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.54D-02 1.74D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.83D-04 1.23D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.95D-07 5.28D-05. 57 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.94D-10 1.84D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.56D-13 6.97D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.35D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 436 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.069 0.032 77.317 0.266 -0.251 68.117 92.977 1.963 89.868 0.722 -0.381 83.516 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4008.600S Mon Apr 24 23:41:55 2023 -24.65242 -24.64545 -24.63344 -19.19282 -19.16131 -19.15368 -19.15165 -19.15021 -19.14064 -19.13401 -6.86054 -1.20000 -1.15732 -1.15423 -1.10050 -1.05544 -1.04535 -1.04025 -1.03409 -1.02477 -1.01981 -0.60795 -0.59311 -0.58754 -0.57816 -0.57149 -0.56089 -0.55784 -0.54808 -0.52738 -0.50406 -0.49831 -0.46764 -0.46064 -0.43834 -0.43267 -0.42458 -0.41757 -0.41346 -0.40828 -0.39398 -0.39244 -0.38799 -0.36897 -0.36409 -0.35756 -0.35448 -0.34910 -0.34489 -0.33713 -0.33178 -0.01906 0.00373 0.01443 0.02618 0.03991 0.05943 0.06972 0.08122 0.08748 0.09868 0.11245 0.11586 0.12171 0.13287 0.13600 0.13781 0.14143 0.15163 0.15672 0.16675 0.17273 0.17808 0.18584 0.19684 0.19877 0.20775 0.21485 0.21970 0.22513 0.22846 0.23121 0.23438 0.24287 0.25011 0.25117 0.25729 0.26403 0.26930 0.28178 0.28535 0.29048 0.29411 0.30387 0.30907 0.31601 0.32463 0.33214 0.33872 0.34210 0.35697 0.37184 0.37980 0.39879 0.41652 0.42396 0.43198 0.44079 0.45451 0.46400 0.47896 0.48551 0.50046 0.50506 0.51698 0.52740 0.53525 0.54335 0.55188 0.55699 0.57946 0.58286 0.59469 0.60863 0.61051 0.62978 0.64187 0.64956 0.66463 0.67230 0.76375 0.91811 0.92734 0.93574 0.95334 0.95936 0.96558 0.97289 0.98104 0.98134 0.98509 0.99565 1.01792 1.03183 1.03663 1.05622 1.05942 1.06867 1.07752 1.07800 1.08831 1.10271 1.11748 1.17974 1.19668 1.22777 1.24904 1.25560 1.27186 1.27721 1.29345 1.30975 1.32180 1.34162 1.34633 1.35941 1.37088 1.37893 1.38375 1.39466 1.40037 1.40514 1.41954 1.42792 1.44151 1.45849 1.47069 1.48435 1.49422 1.49878 1.51501 1.52466 1.53631 1.54216 1.56092 1.57698 1.58372 1.60883 1.62320 1.65130 1.66569 1.69432 1.70261 1.73322 1.73994 1.77905 1.78465 1.80413 1.84355 1.88342 1.97451 2.00531 2.01169 2.04117 2.05298 2.07279 2.07586 2.13824 2.14872 2.17618 2.20861 2.23466 2.24787 2.26935 2.29819 2.30047 2.33312 2.36433 2.37242 2.41690 2.42347 2.46200 2.50525 2.53904 2.58594 2.60057 2.64241 2.67338 2.70406 2.71580 2.72967 2.74798 2.78928 2.83237 2.87716 3.04385 3.05678 3.09286 3.10509 3.11208 3.11538 3.12163 3.13509 3.14517 3.15060 3.16047 3.21136 3.22793 3.24623 3.27107 3.28969 3.30661 3.32200 3.34252 3.35741 3.49094 3.57543 3.64929 3.66973 3.67257 3.72100 3.74226 3.78310 3.80041 3.80613 3.81492 3.82750 3.84474 3.85414 3.86781 3.87967 3.88242 3.88703 3.89007 3.90287 3.92630 3.93912 3.94486 3.98469 4.09472 4.22778 4.23790 4.36743 4.64547 4.67797 4.93860 4.95811 4.98332 4.99397 5.00091 5.02396 5.08191 5.24763 5.33242 5.37736 5.39457 5.40888 5.46481 5.54150 5.60325 5.62631 5.63925 5.65327 5.69949 5.72478 5.78821 6.32278 6.34077 6.38305 6.42177 6.44431 6.46029 6.54210 6.61907 6.67560 14.54942 49.84270 49.87348 49.89086 49.89793 49.91756 49.93218 49.93638 66.84361 66.84875 66.85151 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.628664 0.480598 0.424805 0.304673 -0.773775 0.413766 -0.840646 0.490670 0.315606 0.320723 -0.706476 0.401614 -0.581898 0.276578 0.345067 -0.585758 0.373135 0.278050 -0.551773 0.265252 0.283526 0.977307 -0.455451 -0.343559 -0.483369 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.767408 -0.044403 -0.519924 -0.000189 0.039747 0.065426 -0.002994 0.977307 -0.455451 -0.343559 -0.483369 -0.00000 1.66507581e+00 6.87460301e-01 2.54931551e-01 8.00692622e+01 3.16643909e-02 7.73169070e+01 2.66336465e-01 -2.50657149e-01 6.81173712e+01 -3.5747 -0.0007 -0.0004 0.0011 4.9026 6.4782 39.7811 45.2696 50.0954 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 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.7657 45.2563 50.0937 64.8578 75.5019 78.6766 81.2769 108.4332 150.3936 161.5179 174.1277 180.7042 208.3323 214.1656 230.0264 256.7999 275.1717 284.1797 293.1482 330.9350 342.5080 350.4381 364.6723 390.7566 423.5371 441.2385 488.1377 494.9254 510.8064 517.6654 529.0018 570.7643 650.1215 669.5265 687.0932 715.6651 737.3179 780.9572 884.9921 910.5959 924.1691 933.0243 989.3063 996.3559 1042.7740 1086.9088 1240.6357 1432.5731 1644.4435 1650.9097 1673.8680 1702.9306 1713.7203 1736.0316 1818.0963 2451.9630 2669.2760 2885.8045 3205.0101 3264.6496 3554.8905 3642.9188 3653.3443 3699.3255 3717.7184 3865.0673 3875.1258 3887.9551 3898.0530 6.7642 6.0143 5.4146 6.9729 5.9610 8.4010 6.2277 5.8625 5.8922 6.6203 5.3304 5.0145 3.5598 1.3777 1.2716 1.2359 5.4298 4.8817 5.3516 1.1708 5.1373 5.6045 5.4969 5.7947 1.1184 1.0857 5.3213 10.5042 1.1212 1.0771 5.8688 1.1202 1.0496 1.0614 1.0957 1.0950 8.2166 1.0906 1.1657 2.2890 1.5839 1.1176 1.2665 1.3347 3.0625 1.3879 2.2339 1.0911 1.0758 1.0726 1.0733 1.0681 1.0488 1.0603 1.0466 1.1231 1.1037 1.0353 1.0672 1.0666 1.0612 1.0524 1.0585 1.0677 1.0753 1.0694 1.0664 1.0660 1.0670 0.0063 0.0073 0.0080 0.0173 0.0200 0.0306 0.0242 0.0406 0.0785 0.1018 0.0952 0.0965 0.0910 0.0372 0.0396 0.0480 0.2422 0.2323 0.2710 0.0755 0.3551 0.4055 0.4307 0.5213 0.1182 0.1245 0.7471 1.5160 0.1724 0.1701 0.9676 0.2150 0.2614 0.2803 0.3048 0.3304 2.6318 0.3919 0.5379 1.1183 0.7970 0.5732 0.7303 0.7806 1.9620 0.9660 2.0258 1.3193 1.7140 1.7224 1.7718 1.8250 1.8148 1.8828 2.0383 3.9783 4.6334 5.0798 6.4590 6.6977 7.9011 8.2286 8.3236 8.6088 8.7568 9.4122 9.4352 9.4938 9.5522 3.2529 1.2431 9.5308 0.0956 0.8608 5.7231 2.7304 6.1399 2.5304 3.4077 7.4564 1.6274 16.1409 20.4544 151.6305 43.5758 90.2271 8.3698 21.8179 104.9168 12.7541 25.3522 96.3705 68.2754 10.0053 62.6286 11.1433 6.6136 21.7695 69.6529 17.2201 141.2550 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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) 0 1-A -860.0322314 1.169E-9 2.654E-5 0.1905025 0.2102303 -859.8220011 -859.8210569 -859.8893961 3.646442,-4.4928807,0.8464387,-1.6984168,-3.3475793,5.5541277 C01 [X(B1F3H14O7)] 1.7183244 0.5772391 0.1556458 -1.1263242 -0.1071687 -0.1466495 -0.1159124 -0.6951684 0.0771803 -0.1487836 0.0710529 -1.0880513 0.8089727 -0.3336443 0.4185839 -0.3837534 0.4941963 -0.2384008 0.4138947 -0.1883096 0.5729313 0.2826498 0.0135171 -0.2184 0.0238595 0.3204958 -0.0138799 -0.206089 0.0027146 1.258376 0.2101487 0.0074781 -0.0339578 0.0522114 0.290204 0.0022705 0.0083206 -0.0164962 0.3547893 -0.8674591 -0.0613388 -0.0616132 -0.0796939 -0.7997918 -0.0044851 -0.1221244 -0.024778 -0.6824554 0.7603568 0.2901829 0.2039253 0.2840926 0.436305 0.0979472 0.1815095 0.0929946 0.3102704 -0.8553871 -0.2032729 -0.0563689 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2091,2.0132,1.5552;.9306,1.5356,2.0954;.5204,2.0859,.5786;2.7917,.8374,3.1569;2.2798,-.194,-1.7055;1.5684,-.7191,-2.1581;-1.7548,.506,1.2154;-.6361,1.4085,1.5063;3.0433,-.187,-2.2911;-2.6388,.7003,1.5375;1.9489,.6079,2.7577;2.0801,-.1533,2.127;1.9458,-1.2547,.9061;1.0051,-1.4726,.7943;2.2301,-.9373,.0302;.7241,1.9942,-.9371;1.4071,1.3524,-1.2203;-.1125,1.5942,-1.2307;.1332,-1.4556,-2.6686;-.0169,-2.3433,-2.3256;-.5679,-.9166,-2.2597;-1.7858,-.4487,.1073;-.7767,-1.4294,.296;-3.0331,-1.0181,-.0318;-1.4302,.2403,-1.1303; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2091,2.0132,1.5552;.9306,1.5356,2.0954;.5204,2.0859,.5786;2.7917,.8374,3.1569;2.2798,-.194,-1.7055;1.5684,-.7191,-2.1581;-1.7548,.506,1.2154;-.6361,1.4085,1.5063;3.0433,-.187,-2.2911;-2.6388,.7003,1.5375;1.9489,.6079,2.7577;2.0801,-.1533,2.127;1.9458,-1.2547,.9061;1.0051,-1.4726,.7943;2.2301,-.9373,.0302;.7241,1.9942,-.9371;1.4071,1.3524,-1.2203;-.1125,1.5942,-1.2307;.1332,-1.4556,-2.6686;-.0169,-2.3433,-2.3256;-.5679,-.9166,-2.2597;-1.7858,-.4487,.1073;-.7767,-1.4294,.296;-3.0331,-1.0181,-.0318;-1.4302,.2403,-1.1303; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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 7H2O-BF3/ CONF37 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 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.6208078798 25 25 25 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) -0.0265605410 0.000000 1.020059 0.000000 1.027608 1.664910 0.000000 3.258510 2.253431 3.655841 0.000000 4.448795 4.388524 3.675675 4.996840 0.000000 4.806431 4.856265 4.056588 5.671725 0.993380 0.000000 2.498805 3.007666 2.842239 4.954823 5.029881 4.891285 0.000000 1.040400 1.678662 1.630049 3.847186 4.624512 4.776406 1.466489 0.000000 5.260026 5.164601 4.445934 5.549208 0.962256 1.573635 5.983118 5.523040 0.000000 3.136046 3.708102 3.580563 5.668541 5.959019 5.776898 0.960737 2.124488 6.908858 0.000000 2.539200 1.528407 2.995540 0.960462 4.546668 5.105922 4.013245 2.981450 5.226862 4.748087 0.000000 2.919163 2.043274 3.137573 1.596475 3.837863 4.352447 3.996530 3.194135 4.522019 4.831624 0.997244 0.000000 3.757239 3.198650 3.646749 3.187313 2.838432 3.133408 4.109770 3.757564 3.544944 5.023899 2.626387 1.649775 0.000000 3.655650 3.278459 3.597890 3.756360 3.083584 3.098627 3.421925 3.391404 3.914957 4.307256 3.012342 2.161529 0.972018 0.000000 3.887856 3.474091 3.516154 3.638866 1.888715 2.296493 4.400821 3.987067 2.571498 5.353520 3.147371 2.243589 0.974073 1.539837 0.000000 2.545041 3.073983 1.532076 4.730112 2.792669 3.092865 3.604602 2.857171 3.459708 4.371212 4.131965 3.979863 3.930054 3.885334 3.434688 0.000000 3.094412 3.354835 2.135494 4.619760 1.840758 2.279608 4.080034 3.407661 2.488658 4.939678 4.083132 3.731545 3.407134 3.492982 2.735577 0.979094 0.000000 2.835520 3.486354 1.978855 5.315817 3.024268 3.006107 3.140815 2.792783 3.775703 3.852852 4.596604 4.374375 4.113193 3.841220 3.672265 0.972684 1.538732 0.000000 5.466126 5.681481 4.820410 6.801606 2.669710 1.691973 4.743132 5.120946 3.196990 5.479295 6.082665 5.337014 4.012960 3.570985 3.456725 3.904927 3.406636 3.380679 0.000000 5.838683 5.957264 5.323584 6.932713 3.206059 2.275728 4.865889 5.398345 3.743744 5.573228 6.197815 5.386871 3.934517 3.396467 3.546175 4.614192 4.111844 4.087959 0.963394 0.000000 4.872434 5.217846 4.272615 6.610794 2.989771 2.147750 3.938086 4.426398 3.684281 4.617526 5.816501 5.180444 4.056424 3.479959 3.615577 3.448383 3.182633 2.751408 0.974254 1.530778 0.000000 3.483845 3.907599 3.459107 5.648725 4.458804 4.056600 1.462948 2.593873 5.398322 2.023150 4.699861 4.371696 3.900337 3.051198 4.046289 3.654984 3.898933 2.960419 3.521653 3.554918 2.702791 0.000000 3.795905 3.865786 3.757649 5.104588 3.856759 3.467922 2.355356 3.088400 4.778019 3.089394 4.199890 3.625207 2.795465 1.850695 3.058401 3.936290 3.847946 3.451696 3.101179 2.878390 2.614976 1.419748 0.000000 4.713702 5.172768 4.757601 6.894874 5.630904 5.077742 2.347840 3.741587 6.535856 2.360292 5.936741 5.617199 5.071958 4.146835 5.264166 4.900001 5.171728 4.097692 4.143517 4.014290 3.324250 1.378081 2.316875 0.000000 3.611373 4.201941 3.182969 6.046539 3.779382 3.311830 2.382849 2.991060 4.641361 2.964671 5.164196 4.804851 4.216491 3.545244 4.016324 2.784705 3.048780 1.891943 2.772459 3.178201 1.832369 1.460455 2.291122 2.315011 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5735,-1.6492,1.15;2.2622,-1.518,.4091;1.3859,-.7408,1.5923;4.0561,-1.0782,-.8818;.9829,2.6786,.3056;.0145,2.7761,.1069;-.6853,-2.0645,.1653;.6622,-1.9157,.7246;1.3287,3.5611,.4714;-1.1888,-2.8706,.3057;3.1032,-1.1821,-.8222;2.6595,-.4008,-1.255;1.6062,.7833,-1.7134;.7142,.399,-1.7535;1.525,1.5278,-1.0905;.7997,.5697,2.1271;1.0107,1.3614,1.5911;-.1539,.4374,1.9881;-1.6412,2.5689,-.1738;-1.8919,2.4766,-1.0994;-1.8408,1.6998,.2187;-1.5524,-.9513,-.2209;-.9619,-.2401,-1.2986;-2.8229,-1.3865,-.53;-1.6255,.0048,.8806; 0.7321161 0.6118229 0.4732989 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= 326 RedAO= T EigKep= 1.49D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032231408348 -860.032231408 1 8.574089217092e+02 -3.681420903910e+03 1.143385503454e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT45.300S Mon Apr 24 23:42:01 2023 -24.65242 -24.64545 -24.63344 -19.19282 -19.16131 -19.15368 -19.15164 -19.15021 -19.14064 -19.13401 -6.86054 -1.20000 -1.15732 -1.15423 -1.10050 -1.05544 -1.04535 -1.04025 -1.03409 -1.02477 -1.01981 -0.60795 -0.59311 -0.58754 -0.57816 -0.57149 -0.56089 -0.55784 -0.54808 -0.52738 -0.50406 -0.49831 -0.46764 -0.46064 -0.43834 -0.43267 -0.42458 -0.41757 -0.41346 -0.40828 -0.39398 -0.39244 -0.38799 -0.36897 -0.36409 -0.35756 -0.35448 -0.34910 -0.34489 -0.33713 -0.33178 -0.01906 0.00373 0.01443 0.02618 0.03991 0.05943 0.06972 0.08122 0.08748 0.09868 0.11245 0.11586 0.12171 0.13287 0.13600 0.13781 0.14143 0.15163 0.15672 0.16675 0.17273 0.17808 0.18584 0.19684 0.19877 0.20775 0.21485 0.21970 0.22513 0.22846 0.23121 0.23438 0.24287 0.25011 0.25117 0.25729 0.26403 0.26930 0.28178 0.28535 0.29048 0.29411 0.30387 0.30907 0.31601 0.32463 0.33214 0.33872 0.34210 0.35697 0.37184 0.37980 0.39879 0.41652 0.42396 0.43198 0.44079 0.45451 0.46400 0.47896 0.48551 0.50046 0.50506 0.51698 0.52740 0.53525 0.54335 0.55188 0.55699 0.57946 0.58286 0.59469 0.60863 0.61051 0.62978 0.64187 0.64956 0.66463 0.67230 0.76375 0.91811 0.92734 0.93574 0.95334 0.95936 0.96558 0.97289 0.98104 0.98134 0.98509 0.99565 1.01792 1.03183 1.03663 1.05622 1.05942 1.06867 1.07752 1.07800 1.08831 1.10271 1.11748 1.17974 1.19668 1.22777 1.24904 1.25560 1.27186 1.27721 1.29345 1.30975 1.32180 1.34162 1.34633 1.35941 1.37088 1.37893 1.38375 1.39466 1.40037 1.40514 1.41954 1.42792 1.44151 1.45849 1.47069 1.48435 1.49422 1.49878 1.51501 1.52466 1.53631 1.54216 1.56092 1.57698 1.58372 1.60883 1.62320 1.65130 1.66569 1.69432 1.70261 1.73322 1.73994 1.77905 1.78465 1.80413 1.84355 1.88342 1.97451 2.00531 2.01169 2.04117 2.05298 2.07279 2.07586 2.13824 2.14872 2.17618 2.20861 2.23467 2.24787 2.26935 2.29819 2.30047 2.33312 2.36433 2.37242 2.41690 2.42347 2.46200 2.50525 2.53904 2.58594 2.60057 2.64241 2.67338 2.70406 2.71580 2.72967 2.74798 2.78928 2.83237 2.87716 3.04385 3.05678 3.09286 3.10509 3.11208 3.11538 3.12163 3.13509 3.14517 3.15060 3.16047 3.21136 3.22793 3.24623 3.27107 3.28969 3.30661 3.32200 3.34252 3.35741 3.49094 3.57543 3.64929 3.66973 3.67257 3.72100 3.74226 3.78310 3.80041 3.80613 3.81492 3.82750 3.84474 3.85414 3.86781 3.87967 3.88242 3.88703 3.89007 3.90287 3.92630 3.93912 3.94486 3.98469 4.09472 4.22778 4.23790 4.36743 4.64547 4.67797 4.93860 4.95811 4.98332 4.99397 5.00091 5.02396 5.08191 5.24763 5.33242 5.37736 5.39457 5.40888 5.46481 5.54150 5.60325 5.62631 5.63925 5.65327 5.69949 5.72478 5.78821 6.32278 6.34077 6.38305 6.42177 6.44431 6.46029 6.54210 6.61907 6.67560 14.54942 49.84270 49.87348 49.89086 49.89793 49.91756 49.93218 49.93638 66.84361 66.84875 66.85151 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.628664 0.480598 0.424805 0.304673 -0.773775 0.413766 -0.840646 0.490670 0.315606 0.320722 -0.706476 0.401614 -0.581898 0.276578 0.345067 -0.585758 0.373134 0.278049 -0.551773 0.265252 0.283526 0.977307 -0.455451 -0.343559 -0.483369 -0.00000 4.2322 1.7473 0.6480 4.6244 -64.9331 -55.6428 -75.6735 1.2290 -0.1028 -3.1987 0.4834 9.7737 -10.2570 1.2290 -0.1028 -3.1987 81.7221 17.0122 -7.2394 7.7098 5.9525 -6.3963 -16.2346 3.1141 4.0972 16.2817 -1083.3070 -868.5431 -601.1382 -69.4990 -43.6911 144.3416 -7.9173 2.2630 -3.2981 -393.9968 -318.8051 -270.4130 -9.1265 22.7845 -14.9573 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0322314 RMSD=1.804e-09 Dipole=1.7183242,0.5772395,0.1556456 Quadrupole=3.6464405,-4.4928802,0.8464397,-1.6984165,-3.347579,5.5541264 PG=C01 [X(B1F3H14O7)] 0 0.2091002922 2.0132125792 1.5551918381 0 0.9306057529 1.535639665 2.0954466862 0 0.5204346927 2.0859257373 0.5785841844 0 2.7917361531 0.8374288297 3.1568824323 0 2.2798361076 -0.194028441 -1.70546965 0 1.5683590055 -0.7191390975 -2.1580877247 0 -1.754800641 0.5060146569 1.2153783001 0 -0.6361116316 1.4085185966 1.5062591153 0 3.0432976239 -0.1869918395 -2.2911436749 0 -2.6388349793 0.7003010368 1.5374848118 0 1.9488631151 0.6079246509 2.7576585659 0 2.0801053137 -0.1533318722 2.1269764453 0 1.9457857064 -1.2547203454 0.9060510187 0 1.0051264056 -1.4726355393 0.7942846635 0 2.230102597 -0.9372508116 0.0301544088 0 0.7241405491 1.9942239106 -0.9371171745 0 1.4071210104 1.3523804741 -1.2203138623 0 -0.1124570247 1.5941893701 -1.2307003871 0 0.1331547235 -1.4556005056 -2.6685624916 0 -0.0169162086 -2.3432681911 -2.3255572109 0 -0.5678806116 -0.9166017081 -2.2596615643 0 -1.7858450325 -0.4487201986 0.1073471115 0 -0.776709426 -1.4293987906 0.2960241253 0 -3.0330784359 -1.0180523572 -0.0318494947 0 -1.4301771504 0.240316104 -1.1302543414 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2091,2.0132,1.5552;.9306,1.5356,2.0954;.5204,2.0859,.5786;2.7917,.8374,3.1569;2.2798,-.194,-1.7055;1.5684,-.7191,-2.1581;-1.7548,.506,1.2154;-.6361,1.4085,1.5063;3.0433,-.187,-2.2911;-2.6388,.7003,1.5375;1.9489,.6079,2.7577;2.0801,-.1533,2.127;1.9458,-1.2547,.9061;1.0051,-1.4726,.7943;2.2301,-.9373,.0302;.7241,1.9942,-.9371;1.4071,1.3524,-1.2203;-.1125,1.5942,-1.2307;.1332,-1.4556,-2.6686;-.0169,-2.3433,-2.3256;-.5679,-.9166,-2.2597;-1.7858,-.4487,.1073;-.7767,-1.4294,.296;-3.0331,-1.0181,-.0318;-1.4302,.2403,-1.1303; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF37 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 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 820.6208078798 25 25 25 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) -0.0265605410 0.000000 1.020059 0.000000 1.027608 1.664910 0.000000 3.258510 2.253431 3.655841 0.000000 4.448795 4.388524 3.675675 4.996840 0.000000 4.806431 4.856265 4.056588 5.671725 0.993380 0.000000 2.498805 3.007666 2.842239 4.954823 5.029881 4.891285 0.000000 1.040400 1.678662 1.630049 3.847186 4.624512 4.776406 1.466489 0.000000 5.260026 5.164601 4.445934 5.549208 0.962256 1.573635 5.983118 5.523040 0.000000 3.136046 3.708102 3.580563 5.668541 5.959019 5.776898 0.960737 2.124488 6.908858 0.000000 2.539200 1.528407 2.995540 0.960462 4.546668 5.105922 4.013245 2.981450 5.226862 4.748087 0.000000 2.919163 2.043274 3.137573 1.596475 3.837863 4.352447 3.996530 3.194135 4.522019 4.831624 0.997244 0.000000 3.757239 3.198650 3.646749 3.187313 2.838432 3.133408 4.109770 3.757564 3.544944 5.023899 2.626387 1.649775 0.000000 3.655650 3.278459 3.597890 3.756360 3.083584 3.098627 3.421925 3.391404 3.914957 4.307256 3.012342 2.161529 0.972018 0.000000 3.887856 3.474091 3.516154 3.638866 1.888715 2.296493 4.400821 3.987067 2.571498 5.353520 3.147371 2.243589 0.974073 1.539837 0.000000 2.545041 3.073983 1.532076 4.730112 2.792669 3.092865 3.604602 2.857171 3.459708 4.371212 4.131965 3.979863 3.930054 3.885334 3.434688 0.000000 3.094412 3.354835 2.135494 4.619760 1.840758 2.279608 4.080034 3.407661 2.488658 4.939678 4.083132 3.731545 3.407134 3.492982 2.735577 0.979094 0.000000 2.835520 3.486354 1.978855 5.315817 3.024268 3.006107 3.140815 2.792783 3.775703 3.852852 4.596604 4.374375 4.113193 3.841220 3.672265 0.972684 1.538732 0.000000 5.466126 5.681481 4.820410 6.801606 2.669710 1.691973 4.743132 5.120946 3.196990 5.479295 6.082665 5.337014 4.012960 3.570985 3.456725 3.904927 3.406636 3.380679 0.000000 5.838683 5.957264 5.323584 6.932713 3.206059 2.275728 4.865889 5.398345 3.743744 5.573228 6.197815 5.386871 3.934517 3.396467 3.546175 4.614192 4.111844 4.087959 0.963394 0.000000 4.872434 5.217846 4.272615 6.610794 2.989771 2.147750 3.938086 4.426398 3.684281 4.617526 5.816501 5.180444 4.056424 3.479959 3.615577 3.448383 3.182633 2.751408 0.974254 1.530778 0.000000 3.483845 3.907599 3.459107 5.648725 4.458804 4.056600 1.462948 2.593873 5.398322 2.023150 4.699861 4.371696 3.900337 3.051198 4.046289 3.654984 3.898933 2.960419 3.521653 3.554918 2.702791 0.000000 3.795905 3.865786 3.757649 5.104588 3.856759 3.467922 2.355356 3.088400 4.778019 3.089394 4.199890 3.625207 2.795465 1.850695 3.058401 3.936290 3.847946 3.451696 3.101179 2.878390 2.614976 1.419748 0.000000 4.713702 5.172768 4.757601 6.894874 5.630904 5.077742 2.347840 3.741587 6.535856 2.360292 5.936741 5.617199 5.071958 4.146835 5.264166 4.900001 5.171728 4.097692 4.143517 4.014290 3.324250 1.378081 2.316875 0.000000 3.611373 4.201941 3.182969 6.046539 3.779382 3.311830 2.382849 2.991060 4.641361 2.964671 5.164196 4.804851 4.216491 3.545244 4.016324 2.784705 3.048780 1.891943 2.772459 3.178201 1.832369 1.460455 2.291122 2.315011 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5735,-1.6492,1.15;2.2622,-1.518,.4091;1.3859,-.7408,1.5923;4.0561,-1.0782,-.8818;.9829,2.6786,.3056;.0145,2.7761,.1069;-.6853,-2.0645,.1653;.6622,-1.9157,.7246;1.3287,3.5611,.4714;-1.1888,-2.8706,.3057;3.1032,-1.1821,-.8222;2.6595,-.4008,-1.255;1.6062,.7833,-1.7134;.7142,.399,-1.7535;1.525,1.5278,-1.0905;.7997,.5697,2.1271;1.0107,1.3614,1.5911;-.1539,.4374,1.9881;-1.6412,2.5689,-.1738;-1.8919,2.4766,-1.0994;-1.8408,1.6998,.2187;-1.5524,-.9513,-.2209;-.9619,-.2401,-1.2986;-2.8229,-1.3865,-.53;-1.6255,.0048,.8806; 0.7321161 0.6118229 0.4732989 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= 326 RedAO= T EigKep= 1.49D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 336 336 336 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032231408349 -860.032231408 1 8.574089217092e+02 -3.681420903910e+03 1.143385503454e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6643 161.77 0.0224 0.000 51 52 0.69289 -859.750575124 2 Singlet-A 7.8251 158.45 0.0087 0.000 50 52 0.64275 50 53 -0.24692 50 54 -0.10406 3 Singlet-A 7.9335 156.28 0.0611 0.000 49 52 0.65076 49 53 0.18553 49 54 -0.11818 4 Singlet-A 8.1130 152.82 0.0159 0.000 46 52 -0.24283 47 52 0.18030 48 52 0.60844 5 Singlet-A 8.1947 151.30 0.0411 0.000 46 52 0.41230 46 53 0.14200 47 52 -0.40976 48 52 0.32752 6 Singlet-A 8.2742 149.84 0.0943 0.000 46 52 0.41548 47 52 0.38807 47 53 -0.14926 47 54 0.20137 50 54 -0.10456 51 53 0.20316 51 54 -0.14724 7 Singlet-A 8.3615 148.28 0.0022 0.000 50 52 0.27794 50 53 0.59811 50 54 0.15395 8 Singlet-A 8.4815 146.18 0.0139 0.000 46 52 -0.13618 47 52 -0.20559 51 53 0.60033 51 54 -0.22740 51 55 0.10381 9 Singlet-A 8.6289 143.69 0.0075 0.000 45 52 0.62940 45 53 -0.16544 51 53 0.15329 51 54 0.15787 10 Singlet-A 8.6953 142.59 0.0194 0.000 44 52 -0.11690 45 52 -0.21240 51 53 0.24114 51 54 0.58738 11 Singlet-A 8.7399 141.86 0.0022 0.000 44 52 0.66307 12 Singlet-A 8.8049 140.81 0.0029 0.000 49 52 -0.24017 49 53 0.53299 49 54 -0.22808 49 55 -0.22894 50 54 -0.15995 13 Singlet-A 8.8666 139.83 0.0036 0.000 47 52 0.16071 47 53 0.10366 47 54 -0.13375 49 53 0.15974 50 53 -0.17325 50 54 0.57282 51 54 -0.10541 14 Singlet-A 8.9260 138.90 0.0052 0.000 48 53 0.67059 49 53 0.10279 15 Singlet-A 8.9752 138.14 0.0067 0.000 46 54 0.11434 47 52 -0.19040 47 53 -0.26732 47 54 0.34469 47 55 -0.10968 50 54 0.25488 51 54 0.12966 51 55 0.33433 16 Singlet-A 8.9951 137.84 0.0091 0.000 46 52 -0.10087 47 53 -0.15573 48 53 -0.15710 49 53 0.30409 49 54 0.32920 49 55 0.32592 51 55 -0.27267 17 Singlet-A 9.0193 137.47 0.0078 0.000 47 53 0.19779 47 54 -0.15441 49 53 0.16568 49 54 0.21314 49 55 0.19518 51 55 0.52086 18 Singlet-A 9.0900 136.40 0.0034 0.000 43 52 0.15805 46 52 -0.17372 46 53 0.50689 46 55 0.20176 47 53 -0.22340 19 Singlet-A 9.1654 135.27 0.0250 0.000 45 52 0.17976 45 53 0.49960 45 54 0.12021 46 53 0.11351 47 53 0.30153 47 54 0.22210 20 Singlet-A 9.2126 134.58 0.0220 0.000 43 52 -0.25755 48 54 0.62499 PT3265.900S Mon Apr 24 23:48:50 2023 -24.65242 -24.64545 -24.63344 -19.19282 -19.16131 -19.15368 -19.15164 -19.15021 -19.14064 -19.13401 -6.86054 -1.20000 -1.15732 -1.15423 -1.10050 -1.05544 -1.04535 -1.04025 -1.03409 -1.02477 -1.01981 -0.60795 -0.59311 -0.58754 -0.57816 -0.57149 -0.56089 -0.55784 -0.54808 -0.52738 -0.50406 -0.49831 -0.46764 -0.46064 -0.43834 -0.43267 -0.42458 -0.41757 -0.41346 -0.40828 -0.39398 -0.39244 -0.38799 -0.36897 -0.36409 -0.35756 -0.35448 -0.34910 -0.34489 -0.33713 -0.33178 -0.01906 0.00373 0.01443 0.02618 0.03991 0.05943 0.06972 0.08122 0.08748 0.09868 0.11245 0.11586 0.12171 0.13287 0.13600 0.13781 0.14143 0.15163 0.15672 0.16675 0.17273 0.17808 0.18584 0.19684 0.19877 0.20775 0.21485 0.21970 0.22513 0.22846 0.23121 0.23438 0.24287 0.25011 0.25117 0.25729 0.26403 0.26930 0.28178 0.28535 0.29048 0.29411 0.30387 0.30907 0.31601 0.32463 0.33214 0.33872 0.34210 0.35697 0.37184 0.37980 0.39879 0.41652 0.42396 0.43198 0.44079 0.45451 0.46400 0.47896 0.48551 0.50046 0.50506 0.51698 0.52740 0.53525 0.54335 0.55188 0.55699 0.57946 0.58286 0.59469 0.60863 0.61051 0.62978 0.64187 0.64956 0.66463 0.67230 0.76375 0.91811 0.92734 0.93574 0.95334 0.95936 0.96558 0.97289 0.98104 0.98134 0.98509 0.99565 1.01792 1.03183 1.03663 1.05622 1.05942 1.06867 1.07752 1.07800 1.08831 1.10271 1.11748 1.17974 1.19668 1.22777 1.24904 1.25560 1.27186 1.27721 1.29345 1.30975 1.32180 1.34162 1.34633 1.35941 1.37088 1.37893 1.38375 1.39466 1.40037 1.40514 1.41954 1.42792 1.44151 1.45849 1.47069 1.48435 1.49422 1.49878 1.51501 1.52466 1.53631 1.54216 1.56092 1.57698 1.58372 1.60883 1.62320 1.65130 1.66569 1.69432 1.70261 1.73322 1.73994 1.77905 1.78465 1.80413 1.84355 1.88342 1.97451 2.00531 2.01169 2.04117 2.05298 2.07279 2.07586 2.13824 2.14872 2.17618 2.20861 2.23467 2.24787 2.26935 2.29819 2.30047 2.33312 2.36433 2.37242 2.41690 2.42347 2.46200 2.50525 2.53904 2.58594 2.60057 2.64241 2.67338 2.70406 2.71580 2.72967 2.74798 2.78928 2.83237 2.87716 3.04385 3.05678 3.09286 3.10509 3.11208 3.11538 3.12163 3.13509 3.14517 3.15060 3.16047 3.21136 3.22793 3.24623 3.27107 3.28969 3.30661 3.32200 3.34252 3.35741 3.49094 3.57543 3.64929 3.66973 3.67257 3.72100 3.74226 3.78310 3.80041 3.80613 3.81492 3.82750 3.84474 3.85414 3.86781 3.87967 3.88242 3.88703 3.89007 3.90287 3.92630 3.93912 3.94486 3.98469 4.09472 4.22778 4.23790 4.36743 4.64547 4.67797 4.93860 4.95811 4.98332 4.99397 5.00091 5.02396 5.08191 5.24763 5.33242 5.37736 5.39457 5.40888 5.46481 5.54150 5.60325 5.62631 5.63925 5.65327 5.69949 5.72478 5.78821 6.32278 6.34077 6.38305 6.42177 6.44431 6.46029 6.54210 6.61907 6.67560 14.54942 49.84270 49.87348 49.89086 49.89793 49.91756 49.93218 49.93638 66.84361 66.84875 66.85151 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.628664 0.480598 0.424805 0.304673 -0.773775 0.413766 -0.840646 0.490670 0.315606 0.320722 -0.706476 0.401614 -0.581898 0.276578 0.345067 -0.585758 0.373134 0.278049 -0.551773 0.265252 0.283526 0.977307 -0.455451 -0.343559 -0.483369 -0.00000 4.2322 1.7473 0.6480 4.6244 -64.9331 -55.6428 -75.6735 1.2290 -0.1028 -3.1987 0.4834 9.7737 -10.2570 1.2290 -0.1028 -3.1987 81.7221 17.0122 -7.2394 7.7098 5.9525 -6.3963 -16.2346 3.1141 4.0972 16.2817 -1083.3070 -868.5431 -601.1382 -69.4990 -43.6911 144.3416 -7.9173 2.2630 -3.2981 -393.9968 -318.8051 -270.4130 -9.1265 22.7845 -14.9573 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0322314 RMSD=1.803e-09 PG=C01 [X(B1F3H14O7)] 0 0.2091002922 2.0132125792 1.5551918381 0 0.9306057529 1.535639665 2.0954466862 0 0.5204346927 2.0859257373 0.5785841844 0 2.7917361531 0.8374288297 3.1568824323 0 2.2798361076 -0.194028441 -1.70546965 0 1.5683590055 -0.7191390975 -2.1580877247 0 -1.754800641 0.5060146569 1.2153783001 0 -0.6361116316 1.4085185966 1.5062591153 0 3.0432976239 -0.1869918395 -2.2911436749 0 -2.6388349793 0.7003010368 1.5374848118 0 1.9488631151 0.6079246509 2.7576585659 0 2.0801053137 -0.1533318722 2.1269764453 0 1.9457857064 -1.2547203454 0.9060510187 0 1.0051264056 -1.4726355393 0.7942846635 0 2.230102597 -0.9372508116 0.0301544088 0 0.7241405491 1.9942239106 -0.9371171745 0 1.4071210104 1.3523804741 -1.2203138623 0 -0.1124570247 1.5941893701 -1.2307003871 0 0.1331547235 -1.4556005056 -2.6685624916 0 -0.0169162086 -2.3432681911 -2.3255572109 0 -0.5678806116 -0.9166017081 -2.2596615643 0 -1.7858450325 -0.4487201986 0.1073471115 0 -0.776709426 -1.4293987906 0.2960241253 0 -3.0330784359 -1.0180523572 -0.0318494947 0 -1.4301771504 0.240316104 -1.1302543414 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2091,2.0132,1.5552;.9306,1.5356,2.0954;.5204,2.0859,.5786;2.7917,.8374,3.1569;2.2798,-.194,-1.7055;1.5684,-.7191,-2.1581;-1.7548,.506,1.2154;-.6361,1.4085,1.5063;3.0433,-.187,-2.2911;-2.6388,.7003,1.5375;1.9489,.6079,2.7577;2.0801,-.1533,2.127;1.9458,-1.2547,.9061;1.0051,-1.4726,.7943;2.2301,-.9373,.0302;.7241,1.9942,-.9371;1.4071,1.3524,-1.2203;-.1125,1.5942,-1.2307;.1332,-1.4556,-2.6686;-.0169,-2.3433,-2.3256;-.5679,-.9166,-2.2597;-1.7858,-.4487,.1073;-.7767,-1.4294,.296;-3.0331,-1.0181,-.0318;-1.4302,.2403,-1.1303; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF3 #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 7H2O-BF3/ CONF37 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 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 820.6208078798 25 25 25 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) -0.0265605410 0.000000 1.020059 0.000000 1.027608 1.664910 0.000000 3.258510 2.253431 3.655841 0.000000 4.448795 4.388524 3.675675 4.996840 0.000000 4.806431 4.856265 4.056588 5.671725 0.993380 0.000000 2.498805 3.007666 2.842239 4.954823 5.029881 4.891285 0.000000 1.040400 1.678662 1.630049 3.847186 4.624512 4.776406 1.466489 0.000000 5.260026 5.164601 4.445934 5.549208 0.962256 1.573635 5.983118 5.523040 0.000000 3.136046 3.708102 3.580563 5.668541 5.959019 5.776898 0.960737 2.124488 6.908858 0.000000 2.539200 1.528407 2.995540 0.960462 4.546668 5.105922 4.013245 2.981450 5.226862 4.748087 0.000000 2.919163 2.043274 3.137573 1.596475 3.837863 4.352447 3.996530 3.194135 4.522019 4.831624 0.997244 0.000000 3.757239 3.198650 3.646749 3.187313 2.838432 3.133408 4.109770 3.757564 3.544944 5.023899 2.626387 1.649775 0.000000 3.655650 3.278459 3.597890 3.756360 3.083584 3.098627 3.421925 3.391404 3.914957 4.307256 3.012342 2.161529 0.972018 0.000000 3.887856 3.474091 3.516154 3.638866 1.888715 2.296493 4.400821 3.987067 2.571498 5.353520 3.147371 2.243589 0.974073 1.539837 0.000000 2.545041 3.073983 1.532076 4.730112 2.792669 3.092865 3.604602 2.857171 3.459708 4.371212 4.131965 3.979863 3.930054 3.885334 3.434688 0.000000 3.094412 3.354835 2.135494 4.619760 1.840758 2.279608 4.080034 3.407661 2.488658 4.939678 4.083132 3.731545 3.407134 3.492982 2.735577 0.979094 0.000000 2.835520 3.486354 1.978855 5.315817 3.024268 3.006107 3.140815 2.792783 3.775703 3.852852 4.596604 4.374375 4.113193 3.841220 3.672265 0.972684 1.538732 0.000000 5.466126 5.681481 4.820410 6.801606 2.669710 1.691973 4.743132 5.120946 3.196990 5.479295 6.082665 5.337014 4.012960 3.570985 3.456725 3.904927 3.406636 3.380679 0.000000 5.838683 5.957264 5.323584 6.932713 3.206059 2.275728 4.865889 5.398345 3.743744 5.573228 6.197815 5.386871 3.934517 3.396467 3.546175 4.614192 4.111844 4.087959 0.963394 0.000000 4.872434 5.217846 4.272615 6.610794 2.989771 2.147750 3.938086 4.426398 3.684281 4.617526 5.816501 5.180444 4.056424 3.479959 3.615577 3.448383 3.182633 2.751408 0.974254 1.530778 0.000000 3.483845 3.907599 3.459107 5.648725 4.458804 4.056600 1.462948 2.593873 5.398322 2.023150 4.699861 4.371696 3.900337 3.051198 4.046289 3.654984 3.898933 2.960419 3.521653 3.554918 2.702791 0.000000 3.795905 3.865786 3.757649 5.104588 3.856759 3.467922 2.355356 3.088400 4.778019 3.089394 4.199890 3.625207 2.795465 1.850695 3.058401 3.936290 3.847946 3.451696 3.101179 2.878390 2.614976 1.419748 0.000000 4.713702 5.172768 4.757601 6.894874 5.630904 5.077742 2.347840 3.741587 6.535856 2.360292 5.936741 5.617199 5.071958 4.146835 5.264166 4.900001 5.171728 4.097692 4.143517 4.014290 3.324250 1.378081 2.316875 0.000000 3.611373 4.201941 3.182969 6.046539 3.779382 3.311830 2.382849 2.991060 4.641361 2.964671 5.164196 4.804851 4.216491 3.545244 4.016324 2.784705 3.048780 1.891943 2.772459 3.178201 1.832369 1.460455 2.291122 2.315011 0.000000 BF3H14O7 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 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5735,-1.6492,1.15;2.2622,-1.518,.4091;1.3859,-.7408,1.5923;4.0561,-1.0782,-.8818;.9829,2.6786,.3056;.0145,2.7761,.1069;-.6853,-2.0645,.1653;.6622,-1.9157,.7246;1.3287,3.5611,.4714;-1.1888,-2.8706,.3057;3.1032,-1.1821,-.8222;2.6595,-.4008,-1.255;1.6062,.7833,-1.7134;.7142,.399,-1.7535;1.525,1.5278,-1.0905;.7997,.5697,2.1271;1.0107,1.3614,1.5911;-.1539,.4374,1.9881;-1.6412,2.5689,-.1738;-1.8919,2.4766,-1.0994;-1.8408,1.6998,.2187;-1.5524,-.9513,-.2209;-.9619,-.2401,-1.2986;-2.8229,-1.3865,-.53;-1.6255,.0048,.8806; 0.7321161 0.6118229 0.4732989 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= 555 RedAO= T EigKep= 3.99D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.037858250693 -860.075825965451 -0.037967714758 -860.076020092216 -0.000194126765 -860.076296064650 -0.000275972434 -860.076310610964 -0.000014546314 -860.076311871569 -0.000001260605 -860.076311955923 -0.000000084354 -860.076311969469 -0.000000013546 -860.076311969525 -0.000000000057 -860.076311969605 -0.000000000079 -860.076311970 10 8.572743253056e+02 -3.681648503940e+03 1.143703619326e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1475S Mon Apr 24 23:51:55 2023 -24.64905 -24.64200 -24.63068 -19.19114 -19.15894 -19.15262 -19.15032 -19.14832 -19.13747 -19.13245 -6.84892 -1.19487 -1.15304 -1.14971 -1.09780 -1.05230 -1.04300 -1.03739 -1.03095 -1.02075 -1.01705 -0.60521 -0.59026 -0.58277 -0.57487 -0.56893 -0.55802 -0.55456 -0.54499 -0.52329 -0.49992 -0.49414 -0.46571 -0.45890 -0.43647 -0.43079 -0.42239 -0.41616 -0.41157 -0.40674 -0.39238 -0.39040 -0.38592 -0.36704 -0.36198 -0.35616 -0.35362 -0.34831 -0.34365 -0.33539 -0.33087 -0.01874 0.00371 0.01398 0.02600 0.03945 0.05838 0.06893 0.08001 0.08648 0.09729 0.11103 0.11496 0.12045 0.13201 0.13393 0.13602 0.13984 0.14974 0.15445 0.16566 0.16848 0.17218 0.18148 0.19406 0.19560 0.20380 0.21033 0.21577 0.21699 0.22329 0.22642 0.22987 0.23422 0.24646 0.24724 0.25047 0.25450 0.26181 0.27721 0.28132 0.28282 0.28653 0.29375 0.29784 0.30612 0.31164 0.32473 0.32791 0.33885 0.34857 0.35457 0.36084 0.39042 0.39660 0.40293 0.41276 0.42125 0.42298 0.42767 0.44698 0.45893 0.46921 0.47277 0.47607 0.48018 0.48902 0.50344 0.51078 0.52410 0.52513 0.52878 0.53386 0.55095 0.55857 0.56587 0.56975 0.57577 0.58435 0.58947 0.61610 0.62834 0.63529 0.64434 0.64964 0.65863 0.66678 0.67685 0.68658 0.71371 0.71605 0.72998 0.73579 0.74800 0.77416 0.78374 0.79029 0.81315 0.81927 0.83153 0.83486 0.84716 0.85022 0.85647 0.87400 0.89525 0.89854 0.90245 0.91035 0.92332 0.92768 0.94696 0.95279 0.95751 0.96294 0.97081 0.97907 0.98757 0.99773 1.00119 1.00909 1.01942 1.02875 1.03691 1.04719 1.06031 1.06474 1.07072 1.08881 1.09365 1.09692 1.10915 1.11440 1.11833 1.12637 1.14268 1.14480 1.15686 1.16427 1.17776 1.18375 1.19347 1.20697 1.21328 1.22648 1.24119 1.24965 1.25433 1.26617 1.28036 1.28374 1.29358 1.29668 1.31439 1.32572 1.33305 1.34131 1.34474 1.35678 1.36076 1.36845 1.37906 1.39044 1.40030 1.40831 1.41039 1.43123 1.44439 1.44813 1.47135 1.47403 1.49095 1.49948 1.51334 1.51715 1.53415 1.54112 1.55051 1.55558 1.56808 1.57122 1.59704 1.60405 1.61236 1.62180 1.63826 1.64692 1.65822 1.66168 1.67950 1.69590 1.71862 1.74082 1.74770 1.75542 1.77847 1.81389 1.81585 1.84354 1.84965 1.85346 1.88050 1.91355 1.91765 1.96269 1.98310 2.01183 2.01657 2.04446 2.10769 2.12366 2.14400 2.17093 2.18484 2.20089 2.22597 2.23550 2.24697 2.26727 2.31763 2.34363 2.36503 2.42687 2.52439 2.56277 2.59650 2.63431 2.66762 2.69760 2.71342 2.72345 2.73703 2.75460 2.76625 2.78561 2.80546 2.83760 2.85714 2.87531 2.91837 2.96515 2.97338 3.02355 3.02903 3.06345 3.11764 3.13408 3.15992 3.17930 3.18980 3.21163 3.22296 3.24668 3.26505 3.27428 3.30568 3.31034 3.32996 3.34393 3.35346 3.36566 3.38464 3.40467 3.41279 3.41749 3.42684 3.43391 3.44275 3.44812 3.46528 3.47917 3.48635 3.49188 3.50920 3.54558 3.55307 3.55995 3.57386 3.59868 3.64524 3.68599 3.77094 3.80248 3.81174 3.87887 3.90210 3.92386 3.95269 3.97419 3.99796 4.02368 4.04307 4.07076 4.08026 4.09838 4.13084 4.13531 4.14957 4.16269 4.17481 4.19707 4.22229 4.26066 4.28348 4.30469 4.32218 4.34399 4.35623 4.36372 4.38129 4.60573 4.60995 4.62291 4.64559 4.66412 4.68212 4.68496 4.69897 4.70720 4.71648 4.72176 4.73915 4.74639 4.76655 4.77300 4.82262 4.82598 4.84974 4.85639 4.86549 4.86928 4.87949 4.90573 4.91656 4.93819 4.95955 4.97788 4.99590 5.02520 5.04698 5.06938 5.07878 5.09114 5.11056 5.12235 5.13530 5.14565 5.15456 5.16668 5.17687 5.18112 5.19483 5.21580 5.22548 5.24303 5.24471 5.25306 5.28137 5.28848 5.30220 5.31667 5.33130 5.35792 5.36742 5.37657 5.38446 5.40272 5.40889 5.42053 5.42786 5.43777 5.44639 5.45800 5.46624 5.48761 5.50888 5.51606 5.53338 5.56429 5.57109 5.58280 5.58538 5.59032 5.60931 5.61968 5.63566 5.66839 5.70800 5.72719 5.74002 5.75243 5.76283 5.77790 5.81426 5.83245 5.84525 5.87687 5.89668 5.92482 6.10674 6.42636 6.49241 6.50926 6.53751 6.56646 6.62875 6.65341 6.65866 6.66284 6.67314 6.69689 6.71175 6.72020 6.73044 6.74086 6.75057 6.79939 6.87196 6.87513 6.91225 6.92311 6.93851 6.96330 6.97331 6.98530 7.00310 7.01412 7.03779 7.04776 7.06726 7.09082 7.09612 7.12794 7.13193 7.18413 7.22599 7.32938 7.37980 7.41347 7.44788 7.46670 7.68270 8.02176 8.07744 14.33824 14.34122 14.36728 14.36884 14.37966 14.38220 14.39180 14.39687 14.40213 14.41091 14.42052 14.42435 14.43289 14.43471 14.43663 14.45672 14.45970 14.46802 14.48054 14.49221 14.57830 14.63982 14.65329 14.65645 14.66538 14.67012 14.68364 14.82880 14.85117 14.97352 15.01402 15.02119 15.05608 15.06932 15.07918 16.01316 19.35643 19.35659 19.37071 19.38409 19.39379 19.39823 19.41029 19.44874 19.46176 19.48093 19.53651 19.56997 19.58959 19.65128 19.68747 49.98127 50.00654 50.00923 50.03703 50.04623 50.05720 50.17077 66.98748 67.06486 67.10354 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 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.776925 0.523142 0.518865 0.242322 -0.733213 0.464516 -0.884964 0.608096 0.271502 0.242005 -0.717080 0.469209 -0.662890 0.320287 0.345859 -0.641775 0.366894 0.286691 -0.576003 0.241334 0.303310 1.264660 -0.510349 -0.460933 -0.504561 -0.00000 4.2696 1.6932 0.7015 4.6464 -64.4651 -55.3136 -74.5866 0.8128 -0.0829 -3.0893 0.3233 9.4749 -9.7982 0.8128 -0.0829 -3.0893 80.3106 17.1537 -6.4933 8.1169 5.8795 -6.0389 -15.0607 2.8844 4.1936 15.7376 -1084.3189 -866.2633 -592.7483 -70.2007 -43.1509 136.9687 -7.2180 3.4769 -3.7272 -389.4251 -315.3187 -269.2622 -8.6476 22.1471 -14.7222 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF37 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.076312 RMSD=2.723e-09 Dipole=1.7158307,0.6071861,0.1701755 Quadrupole=3.2007445,-4.2235051,1.0227606,-1.6592689,-3.1873334,5.4352123 PG=C01 [X(B1F3H14O7)] 0 0.2091002922 2.0132125792 1.5551918381 0 0.9306057529 1.535639665 2.0954466862 0 0.5204346927 2.0859257373 0.5785841844 0 2.7917361531 0.8374288297 3.1568824323 0 2.2798361076 -0.194028441 -1.70546965 0 1.5683590055 -0.7191390975 -2.1580877247 0 -1.754800641 0.5060146569 1.2153783001 0 -0.6361116316 1.4085185966 1.5062591153 0 3.0432976239 -0.1869918395 -2.2911436749 0 -2.6388349793 0.7003010368 1.5374848118 0 1.9488631151 0.6079246509 2.7576585659 0 2.0801053137 -0.1533318722 2.1269764453 0 1.9457857064 -1.2547203454 0.9060510187 0 1.0051264056 -1.4726355393 0.7942846635 0 2.230102597 -0.9372508116 0.0301544088 0 0.7241405491 1.9942239106 -0.9371171745 0 1.4071210104 1.3523804741 -1.2203138623 0 -0.1124570247 1.5941893701 -1.2307003871 0 0.1331547235 -1.4556005056 -2.6685624916 0 -0.0169162086 -2.3432681911 -2.3255572109 0 -0.5678806116 -0.9166017081 -2.2596615643 0 -1.7858450325 -0.4487201986 0.1073471115 0 -0.776709426 -1.4293987906 0.2960241253 0 -3.0330784359 -1.0180523572 -0.0318494947 0 -1.4301771504 0.240316104 -1.1302543414