Gaussian 16 GINC-DEPAZ19 LAMSABHI Optimization 6Agua-BF3 CONF63 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3142,.4247,.7641;1.4715,.1085,1.4703;-.8126,.1152,1.5304;.2985,1.7581,.3947;.3012,-.3882,-.5081;.4335,-1.3888,-.4025;-.4913,-.161,-1.1762;-.0536,2.7312,-1.5603;-3.8955,.1375,.2899;2.3933,-1.5355,1.8001;-1.5523,.2632,-2.001;-2.2966,.4647,-1.3921;.7406,-2.8805,-.1527;.0343,-3.3381,.3084;-1.2486,1.1288,-2.3488;1.5073,-2.8644,.4686;-3.2684,.8196,.0438;-2.593,.8085,.7329;-.342,2.6657,-2.4774;.4637,2.5695,-2.9887;2.7032,-2.4311,1.6047;3.5705,-2.3185,1.2108; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212300/Gau-29360.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212300/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF63/ #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 6Agua-BF3 CONF63 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3922 1.3973 1.3836 1.5098 1.0148 1.0611 1.5433 1.4092 0.9636 0.9587 0.9676 0.9825 0.9811 1.7698 0.9596 0.9869 1.789 1.7056 0.965 0.9591 0.9593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 109.9852 111.3277 108.1972 110.534 109.6254 107.0893 116.2379 114.9388 111.9602 105.6257 103.8872 105.8536 163.722 113.0954 103.9283 106.0851 160.1117 115.135 105.4411 101.1167 98.141 105.2425 112.2028 98.3414 105.2948 112.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 A31 A32 5 5 13 5 5 13 6 7 16 6 7 16 13 11 21 13 11 21 10 8 1 10 8 1 -1 -1 -1 -2 -2 -2 174.7976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.3833 165.5174 180.8125 183.2587 179.7088 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 8 52.1206 -174.3296 -67.8251 65.7247 172.2263 -54.2239 -36.8379 73.3513 98.6366 -151.1742 68.4698 -45.2743 -67.4589 178.7971 15.8836 -93.9021 -21.8246 89.1923 -113.4411 -0.3677 -113.0734 20.6815 -87.6409 -95.5794 156.0983 -19.2576 90.9386 -110.1963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 670.1131670749 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.24D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 88 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00072 0.00113 0.00191 0.00325 0.00364 0.00456 0.00773 0.01115 0.01359 0.01600 0.01922 0.02351 0.02599 0.02688 0.02908 0.03601 0.03783 0.04173 0.04254 0.04512 0.05564 0.06030 0.06308 0.06420 0.06918 0.07554 0.08976 0.09736 0.10737 0.11596 0.12101 0.12183 0.12930 0.14829 0.16218 0.16528 0.20415 0.23890 0.24249 0.25591 0.29203 0.34696 0.37115 0.40036 0.42968 0.44970 0.49731 0.49747 0.51462 0.54443 0.54523 0.55584 0.55638 0.55991 0.57577 0.58420 0.83362 1.47828 1.63063 -3.27150234e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63935 2.66465 2.63818 2.85537 1.90798 1.97870 2.99980 2.76129 1.83470 1.81668 1.83721 1.85149 1.85229 3.43282 1.81860 1.86233 3.40491 3.28455 1.83663 1.81674 1.81733 1.92073 1.95389 1.88271 1.92827 1.90401 1.87247 1.99010 1.98978 1.93435 1.83167 1.85174 1.85189 2.72117 2.04386 1.86116 1.86372 2.74932 2.22068 1.86138 1.78406 1.74499 1.86131 2.23734 1.75616 1.85803 2.16396 3.05209 3.08602 2.84099 3.13304 3.21969 3.15891 0.96292 -3.07472 -1.12317 1.12238 3.07082 -0.96682 -0.96766 0.97137 1.28193 -3.06223 1.49800 -0.56801 -0.77478 -2.84079 0.16482 -1.79121 -0.50599 1.43601 2.43270 0.30000 2.13270 0.09281 -1.90589 -2.03793 2.24656 0.14861 2.25282 -2.10421 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00003 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00003 -0.00002 0.00005 0.00004 0.00001 0.00001 -0.00004 -0.00003 -0.00000 -0.00001 0.00003 0.00001 -0.00003 0.00001 0.00000 0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00004 -0.00004 -0.00005 -0.00004 0.00015 0.00013 0.00017 0.00016 0.00003 -0.00002 0.00001 -0.00004 0.00020 0.00023 -0.00004 -0.00003 -0.00041 -0.00038 -0.00003 0.00002 -0.00000 -0.00004 -0.00006 -0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00013 -0.00000 -0.00001 -0.00007 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00005 0.00000 -0.00008 -0.00003 -0.00003 -0.00001 -0.00007 -0.00004 0.00005 0.00002 0.00006 0.00017 -0.00002 0.00000 -0.00001 -0.00000 -0.00018 0.00003 -0.00001 0.00005 -0.00001 0.00009 -0.00003 -0.00004 -0.00001 0.00004 0.00016 -0.00001 0.00016 -0.00001 0.00017 0.00000 -0.00024 -0.00026 -0.00039 -0.00042 -0.00003 -0.00005 0.00010 0.00008 0.00032 0.00037 0.00020 0.00014 -0.00009 -0.00020 0.00011 0.00003 -0.00000 0.00005 0.00001 -0.00001 -0.00014 0.00013 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00011 -0.00000 -0.00001 -0.00008 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00009 -0.00000 -0.00006 -0.00003 -0.00002 0.00000 0.00005 0.00003 0.00002 0.00014 -0.00002 -0.00000 0.00002 0.00000 -0.00022 0.00004 -0.00001 0.00009 -0.00001 0.00008 -0.00002 -0.00001 -0.00004 0.00003 0.00012 -0.00005 0.00012 -0.00005 0.00012 -0.00004 -0.00009 -0.00013 -0.00022 -0.00026 0.00000 -0.00007 0.00012 0.00005 0.00051 0.00060 0.00015 0.00011 -0.00050 -0.00058 0.00007 0.00005 -0.00001 0.00001 -0.00005 -0.00003 -0.00015 0.00012 2.63933 2.66465 2.63818 2.85538 1.90798 1.97869 2.99976 2.76133 1.83470 1.81667 1.83721 1.85149 1.85231 3.43293 1.81860 1.86232 3.40483 3.28454 1.83662 1.81674 1.81733 1.92073 1.95390 1.88272 1.92828 1.90401 1.87246 1.99005 1.98979 1.93427 1.83167 1.85167 1.85185 2.72115 2.04387 1.86121 1.86375 2.74934 2.22082 1.86136 1.78406 1.74501 1.86131 2.23712 1.75620 1.85802 2.16404 3.05207 3.08610 2.84097 3.13303 3.21965 3.15894 0.96303 -3.07477 -1.12305 1.12233 3.07094 -0.96686 -0.96774 0.97124 1.28171 -3.06249 1.49800 -0.56808 -0.77466 -2.84074 0.16533 -1.79061 -0.50584 1.43612 2.43220 0.29942 2.13278 0.09286 -1.90589 -2.03793 2.24651 0.14858 2.25267 -2.10409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.000394 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.147798e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3967 1.4101 1.3961 1.511 1.0097 1.0471 1.5874 1.4612 0.9709 0.9613 0.9722 0.9798 0.9802 1.8166 0.9624 0.9855 1.8018 1.7381 0.9719 0.9614 0.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 110.0497 111.9495 107.8716 110.482 109.0919 107.2845 114.0241 114.0062 110.8304 104.9468 106.0966 106.1052 155.9118 117.1048 106.6366 106.7833 157.5243 127.2358 106.6492 102.2191 99.9804 106.645 128.1901 100.6206 106.4571 123.9855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 5 5 13 5 5 6 7 16 6 7 13 11 21 13 11 10 8 1 10 8 -1 -1 -1 -2 -2 174.8716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.8161 162.777 179.5101 184.4746 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 55.1711 -176.1684 -64.3529 64.3076 175.9448 -55.3948 -55.4425 55.6556 73.4489 -175.4529 85.8292 -32.5444 -44.3915 -162.7651 9.4432 -102.6286 -28.9911 82.2771 139.3836 17.1887 122.1949 5.3177 -109.1992 -116.765 128.7181 8.5148 129.0772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0209961967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3142,.4247,.7641;1.4715,.1085,1.4703;-.8126,.1152,1.5304;.2985,1.7581,.3947;.3012,-.3882,-.5081;.4335,-1.3888,-.4025;-.4913,-.161,-1.1762;-.0536,2.7312,-1.5603;-3.8955,.1375,.2899;2.3933,-1.5355,1.8001;-1.5523,.2632,-2.001;-2.2966,.4647,-1.3921;.7406,-2.8805,-.1527;.0343,-3.3381,.3084;-1.2486,1.1288,-2.3488;1.5073,-2.8644,.4686;-3.2684,.8196,.0438;-2.593,.8085,.7329;-.342,2.6657,-2.4774;.4637,2.5695,-2.9887;2.7032,-2.4311,1.6047;3.5705,-2.3185,1.2108; 0.000000 1.392199 0.000000 1.397345 2.284857 0.000000 1.383625 2.292121 2.285459 0.000000 1.509808 2.351716 2.376820 2.328454 0.000000 2.159646 2.612832 2.747832 3.249094 1.014802 0.000000 2.180969 3.305972 2.739535 2.602833 1.061147 1.720831 0.000000 3.295056 4.288225 4.119639 2.212001 3.311116 4.307185 2.950251 0.000000 4.245999 5.495332 3.323193 4.497450 4.304112 4.642095 3.718473 4.991013 0.000000 3.039569 1.913469 3.615993 4.148619 3.319832 2.951963 4.366797 5.956877 6.680499 0.000000 3.339986 4.606249 3.611060 3.376379 2.467498 3.037704 1.409246 2.920841 3.279424 5.766457 0.000000 3.386261 4.745408 3.296268 3.405927 2.873566 3.445003 1.922801 3.193135 2.343665 6.015528 0.982501 0.000000 3.456421 3.478872 3.770799 4.691625 2.555543 1.543322 3.156026 5.839754 5.549519 2.890342 4.307692 4.685155 0.000000 3.800690 3.910887 3.759741 5.103787 3.072457 2.112981 3.546015 6.351074 5.246264 3.322636 4.562902 4.773476 0.959649 0.000000 3.553543 4.798485 4.033008 3.211902 2.844524 3.599423 1.900566 2.148769 3.866671 6.129904 0.981074 1.566670 4.985401 5.353511 0.000000 3.511300 3.137354 3.922602 4.778462 2.922318 2.022154 3.742679 6.153282 6.183266 2.079457 5.024082 5.386470 0.986917 1.555553 5.610523 0.000000 3.675521 5.000720 2.955879 3.704969 3.808606 4.333621 3.187838 4.069613 0.958709 6.378606 2.726873 1.769816 5.459055 5.316442 3.146320 6.046420 0.000000 2.932549 4.189721 2.070378 3.062200 3.368798 3.908587 3.000347 3.924800 1.530690 5.612200 2.975752 2.173036 5.050317 4.927201 3.377419 5.511085 0.965010 0.000000 3.994898 5.041044 4.773724 3.079435 3.690252 4.620096 3.115404 0.963581 5.164978 6.590058 2.732016 3.137307 6.110330 6.629331 1.788993 6.532995 4.281132 4.338493 0.000000 4.325015 5.191858 5.298549 3.483309 3.863664 4.728380 3.413658 1.527811 5.972124 6.596041 3.218516 3.820781 6.149971 6.779058 2.327449 6.524508 5.117270 5.127898 0.959062 0.000000 3.817109 2.825769 4.341652 4.979565 3.795703 3.204241 4.805415 6.653330 7.202049 0.967638 6.194373 6.508836 2.672543 3.102655 6.627253 1.705573 6.975967 6.269375 7.205163 7.149955 0.000000 4.281218 3.219269 5.023594 5.290584 4.167620 3.648014 5.181776 6.805304 7.913365 1.531726 6.574497 6.996010 3.191168 3.789349 6.912193 2.259659 7.614497 6.927880 7.331577 7.154071 0.959252 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2807,-.399,-.7878;1.5174,-.9697,-1.0762;.1229,.788,-1.5081;-.7543,-1.275,-1.0631;.231,-.1045,.6922;1.0061,.431,1.0694;-.7049,.2481,1.047;-2.4717,-1.9421,.1609;-2.3564,2.9255,-.9357;3.2975,-.6033,-.4777;-2.0043,.6579,1.407;-2.3249,1.2085,.6591;2.2709,1.1609,1.5686;2.3336,2.0647,1.2521;-2.5297,-.17,1.3748;3.0128,.6696,1.1417;-2.5174,1.9805,-.9218;-1.7843,1.5877,-1.4112;-3.0167,-1.8379,.9487;-2.6826,-2.4839,1.5738;3.981,-.3205,.1462;4.2708,-1.1229,.5848; 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0.000000 1.396686 0.000000 1.410070 2.299871 0.000000 1.396065 2.314607 2.305414 0.000000 1.510997 2.351411 2.380165 2.342138 0.000000 2.131835 2.596702 2.691137 3.246641 1.009658 0.000000 2.160286 3.288665 2.708636 2.602783 1.047083 1.693421 0.000000 3.013360 4.128032 3.622109 1.868373 3.283024 4.278205 2.922192 0.000000 4.373899 5.588849 3.352453 4.639390 4.519707 4.782297 3.966973 4.598515 0.000000 2.928939 1.845808 3.307226 4.113569 3.360321 2.994440 4.357255 5.875507 6.444364 0.000000 3.356350 4.635830 3.563693 3.424834 2.505580 3.035923 1.461213 2.935345 3.471659 5.758542 0.000000 3.474668 4.808496 3.280781 3.649957 2.892937 3.312624 1.957958 3.279414 2.517447 5.852842 0.979769 0.000000 3.441431 3.477257 3.665843 4.716452 2.594588 1.587423 3.163708 5.854426 5.573472 2.934658 4.302918 4.438617 0.000000 3.925844 4.108356 3.815422 5.223444 3.160085 2.199576 3.531778 6.281254 5.242899 3.501705 4.451630 4.405238 0.962363 0.000000 3.505568 4.816410 3.834345 3.169739 2.920588 3.664355 1.972341 2.189853 3.759592 6.177362 0.980190 1.566375 5.076748 5.311071 0.000000 3.480726 3.142767 3.711568 4.819441 2.999548 2.094495 3.772361 6.202005 6.048988 2.142216 5.036680 5.143771 0.985503 1.563673 5.730746 0.000000 3.675224 4.898466 2.771506 4.100323 3.640284 3.851379 3.093242 4.207742 0.961345 5.710624 2.740354 1.816572 4.656618 4.368609 3.195352 5.179710 0.000000 2.912851 4.065558 1.845669 3.441264 3.186510 3.430278 2.890235 3.919528 1.550538 4.907738 2.973836 2.234250 4.290438 4.103860 3.362282 4.660706 0.971901 0.000000 3.783234 4.978645 4.278077 2.785889 3.776413 4.730614 3.171411 0.970881 4.601929 6.660966 2.733345 3.113631 6.287892 6.652604 1.801802 6.755046 4.269381 4.200588 0.000000 4.453495 5.521746 5.111230 3.344530 4.400388 5.369533 3.856804 1.549702 5.548136 7.244216 3.459924 3.967404 6.939908 7.379932 2.512508 7.395820 5.220501 5.153155 0.961378 0.000000 3.702359 2.764771 3.951911 4.967809 3.862301 3.262403 4.818700 6.663081 6.851403 0.972210 6.195604 6.270636 2.695168 3.174702 6.727063 1.738107 6.089242 5.358173 7.393187 7.995866 0.000000 4.390940 3.282176 4.801385 5.554839 4.526926 3.959841 5.523983 7.269646 7.786986 1.549124 6.941605 7.097342 3.364458 3.924389 7.437144 2.411341 7.015157 6.279586 8.025306 8.554856 0.961690 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2274,-.8452,-.3269;1.4465,-1.5268,-.3213;.1543,.0056,-1.449;-.8599,-1.7206,-.3059;.1567,-.0112,.9311;.9374,.6175,1.052;-.7515,.4946,1.0564;-2.6451,-1.5699,.2246;-2.1561,2.3251,-2.1705;3.1563,-.8317,-.3421;-2.0479,1.1673,1.1007;-2.1035,1.6644,.2581;2.2403,1.518,1.1587;2.2203,2.3724,.7162;-2.7235,.4595,1.0439;2.9738,1.0026,.7492;-1.5889,2.1599,-1.4121;-.989,1.4383,-1.665;-3.4329,-1.1321,.5855;-3.8691,-1.774,1.1529;3.8688,-.2097,-.117;4.5763,-.7342,.2694; 1.1547001 0.5569559 0.4838715 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.11D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 5.77585405e-01 3.25743466e-01 8.17992476e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001285019 -0.001200332 -0.001198157 0.007008291 -0.004967125 0.002650621 -0.008324208 -0.001529328 0.001312814 -0.001807072 0.008773271 -0.005961758 0.000026159 -0.002091940 -0.002570820 -0.000538735 0.003541120 0.000238251 0.002488031 -0.000477334 0.002831657 0.001820423 0.000467562 0.005985928 -0.003306647 -0.001890409 0.001636408 -0.001468171 0.005172605 0.001259943 -0.001301312 0.000249138 -0.001230827 -0.001127211 0.000430474 -0.000502856 0.000510190 -0.000193514 -0.001457284 -0.002093066 -0.002723419 0.000964504 -0.000840713 0.000592701 -0.001098584 0.000568547 -0.001379696 0.001080054 0.000560981 0.001178161 -0.004104034 0.004155141 -0.000710569 0.004645283 -0.003453500 -0.001512230 -0.001204449 0.003399226 0.000926796 -0.002404453 -0.001651536 -0.002577378 -0.000690609 0.004090165 -0.000078553 -0.000181632 0.008773271 0.002870934 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549732301800 -783.549732716336 -0.000000414535 -783.549732714867 0.000000001468 -783.549732722675 -0.000000007807 -783.549732722809 -0.000000000134 -783.549732722801 0.000000000008 -783.549732723 6 7.811832460327e+02 -3.209338778987e+03 9.696881839032e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT55995.400S Fri Sep 30 03:50:36 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.943659 -0.415920 -0.373948 -0.393650 -0.952543 0.573149 0.557256 0.284860 0.269699 0.311518 -0.744136 0.395798 -0.676688 0.271635 0.397936 0.403992 -0.569971 0.297799 -0.529191 0.255359 -0.576300 0.269686 -0.00000 -24.65682 -24.65617 -24.65450 -19.17318 -19.15156 -19.15037 -19.14564 -19.14559 -19.13767 -6.87770 -1.21433 -1.17272 -1.16882 -1.07456 -1.04672 -1.04013 -1.03485 -1.03215 -1.02037 -0.60336 -0.59806 -0.57243 -0.56760 -0.56475 -0.55784 -0.54833 -0.53342 -0.51423 -0.50874 -0.45207 -0.44094 -0.43409 -0.42501 -0.42037 -0.41677 -0.41181 -0.40231 -0.39690 -0.38752 -0.38134 -0.37422 -0.34841 -0.34544 -0.34398 -0.33983 -0.33218 -0.01377 0.00182 0.01684 0.03109 0.05249 0.05908 0.08219 0.09134 0.10086 0.10859 0.12160 0.12527 0.13489 0.13764 0.14703 0.15157 0.15637 0.15906 0.16947 0.17767 0.17988 0.18465 0.19297 0.20102 0.20985 0.21597 0.22793 0.23442 0.24078 0.24691 0.25012 0.25320 0.26900 0.27232 0.27463 0.28337 0.28931 0.29618 0.29965 0.30655 0.31088 0.32117 0.32726 0.34023 0.34885 0.36580 0.36969 0.37710 0.40413 0.40722 0.42155 0.42862 0.46409 0.47602 0.48705 0.49172 0.49641 0.50041 0.51031 0.52681 0.52995 0.55161 0.55397 0.56383 0.58227 0.59993 0.63295 0.63914 0.64373 0.66228 0.68007 0.76468 0.90942 0.92628 0.93371 0.95139 0.96392 0.97346 0.99062 0.99471 0.99584 1.00905 1.01694 1.02115 1.03096 1.05120 1.06547 1.06875 1.08172 1.08768 1.12193 1.16083 1.22056 1.23096 1.23922 1.24611 1.25508 1.28140 1.29262 1.31625 1.31895 1.33069 1.33937 1.34794 1.35535 1.36851 1.37528 1.39118 1.39468 1.40253 1.42149 1.42734 1.44126 1.44928 1.46889 1.47360 1.50353 1.51642 1.53457 1.54699 1.56786 1.59065 1.59401 1.60941 1.61673 1.66652 1.70065 1.72086 1.73363 1.74604 1.76061 1.80438 1.87360 1.95111 1.97251 1.98892 2.00186 2.01273 2.03158 2.06767 2.06942 2.19915 2.21202 2.22988 2.26259 2.26856 2.27065 2.28579 2.31344 2.37391 2.39888 2.41981 2.44992 2.47118 2.48165 2.54386 2.64654 2.65471 2.66562 2.67805 2.72333 2.75415 2.83805 2.86517 3.07390 3.07469 3.09669 3.10463 3.10932 3.13650 3.16469 3.17554 3.19702 3.20346 3.22275 3.26469 3.28537 3.29317 3.29841 3.30129 3.32788 3.43604 3.60746 3.66349 3.69127 3.69812 3.70701 3.77054 3.78203 3.79578 3.79843 3.81284 3.83307 3.84087 3.86370 3.87148 3.88260 3.88691 3.90144 3.90688 3.91016 3.95636 3.96793 4.07691 4.23780 4.25252 4.38586 4.64863 4.66803 4.94533 4.95943 4.96377 4.97774 5.00416 5.07145 5.32358 5.35016 5.36020 5.36918 5.37451 5.51940 5.61070 5.61983 5.63700 5.64227 5.65102 5.78045 6.29886 6.31987 6.37566 6.40055 6.43385 6.45209 6.48397 6.64037 6.70932 14.54125 49.84751 49.85645 49.86749 49.88002 49.91770 49.95143 66.82082 66.83699 66.83926 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.952256 -0.380287 -0.380095 -0.395495 -0.916768 0.553259 0.562117 0.299521 0.281832 0.309537 -0.714640 0.381600 -0.654513 0.269522 0.383641 0.396062 -0.586966 0.280140 -0.599389 0.283038 -0.604792 0.280420 -0.00000 6.40712178e-02 1.70985232e-01 2.98327186e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1629 0.4346 0.0076 0.4642 -45.2193 -57.7643 -61.8358 2.0707 3.3891 -8.2012 9.7205 -2.8245 -6.8960 2.0707 3.3891 -8.2012 34.7244 -0.5125 -23.1697 -1.5627 -32.8472 17.1961 -22.2621 -1.4837 -2.8818 19.8885 -1376.4560 -624.5531 -351.0093 -47.5915 25.5942 61.8529 -21.0686 21.5341 -51.3543 -280.4959 -323.8498 -153.7467 -86.8282 4.6132 -18.4975 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5497327 5.938E-9 4.997E-6 3.658898,1.5953251,-5.254223,-3.7523517,-1.3474926,-7.0493519 C01 [X(B1F3H12O6)] -0.0893737 -0.1586361 0.0140327 0.000018587 -0.000009316 0.000005121 -0.000012521 0.000003926 -0.000006471 -0.000000477 -0.000000067 0.000003359 0.000000219 0.000002179 0.000001326 0.000003508 0.000010089 -0.000001288 -0.000005102 -0.000010383 0.000000833 -0.000001777 -0.000000884 0.000002028 -0.000000356 -0.000001292 -0.000003087 0.000003958 -0.000000912 0.000002297 0.000001432 -0.000003425 0.000001599 -0.000005296 0.000008312 -0.000003326 0.000005997 -0.000012613 -0.000003531 0.000002185 0.000006912 0.000001510 0.000000326 0.000000480 -0.000000775 0.000005954 -0.000000780 0.000000907 -0.000004184 -0.000004792 -0.000004446 -0.000005877 0.000005552 0.000001301 -0.000004029 0.000000187 -0.000001242 -0.000003406 0.000006281 0.000003524 0.000000998 -0.000002669 -0.000001061 0.000000374 0.000003944 0.000002396 -0.000000515 -0.000000728 -0.000000972 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6631,.5136,.4065;1.8346,.1551,1.0772;-.4501,.3495,1.2563;.7189,1.8216,-.0785;.5133,-.4015,-.7865;.5273,-1.3842,-.5551;-.3063,-.1745,-1.3973;-.1587,2.7436,-1.4461;-3.7094,.5658,.5021;2.2525,-1.4477,1.8916;-1.4938,.2257,-2.1489;-2.2259,.1982,-1.4982;.6221,-2.8939,-.0738;-.1934,-3.313,.2183;-1.3665,1.1708,-2.3752;1.2397,-2.907,.6942;-2.9745,.0554,.1508;-2.2161,.22,.7359;-.7684,2.8606,-2.1926;-.3092,3.4019,-2.841;2.2757,-2.4136,1.9996;3.2032,-2.6575,2.0714; Gaussian 16 GINC-DEPAZ19 LAMSABHI Optimization 6Agua-BF3 CONF63 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6631,.5136,.4065;1.8346,.1551,1.0772;-.4501,.3495,1.2563;.7189,1.8216,-.0785;.5133,-.4015,-.7865;.5273,-1.3842,-.5551;-.3063,-.1745,-1.3973;-.1587,2.7436,-1.4461;-3.7094,.5658,.5021;2.2525,-1.4477,1.8916;-1.4938,.2257,-2.1489;-2.2259,.1982,-1.4982;.6221,-2.8939,-.0738;-.1934,-3.313,.2183;-1.3665,1.1708,-2.3752;1.2397,-2.907,.6942;-2.9745,.0554,.1508;-2.2161,.22,.7359;-.7684,2.8606,-2.1926;-.3092,3.4019,-2.8409;2.2757,-2.4136,1.9996;3.2032,-2.6575,2.0714; Optimization 6Agua-BF3 CONF63 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF63/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3967 1.4101 1.3961 1.511 1.0097 1.0471 1.5874 1.4612 0.9709 0.9613 0.9722 0.9798 0.9802 1.8166 0.9624 0.9855 1.8018 1.7381 0.9719 0.9614 0.9617 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 110.0497 111.9495 107.8716 110.482 109.0919 107.2845 114.0241 114.0062 110.8304 104.9468 106.0966 106.1052 155.9118 117.1048 106.6366 106.7833 157.5243 127.2358 106.6492 102.2191 99.9804 106.645 128.1901 100.6206 106.4571 123.9855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 A31 A32 5 5 13 5 5 13 6 7 16 6 7 16 13 11 21 13 11 21 10 8 1 10 8 1 -1 -1 -1 -2 -2 -2 174.8716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.8161 162.777 179.5101 184.4746 180.9924 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 8 55.1711 -176.1684 -64.3529 64.3076 175.9448 -55.3948 -55.4425 55.6556 73.4489 -175.4529 85.8292 -32.5444 -44.3915 -162.7651 9.4432 -102.6286 -28.9911 82.2771 139.3836 17.1887 122.1949 5.3177 -109.1992 -116.765 128.7181 8.5148 129.0772 -120.5623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00026 0.00054 0.00069 0.00083 0.00250 0.00334 0.00340 0.00382 0.00621 0.00774 0.01127 0.01155 0.01278 0.01497 0.01637 0.01915 0.02102 0.02203 0.02351 0.02914 0.02984 0.03069 0.03188 0.03550 0.03802 0.04137 0.04593 0.05086 0.05394 0.06601 0.06848 0.08113 0.08402 0.09241 0.09511 0.09937 0.11088 0.11866 0.14684 0.18816 0.20100 0.28194 0.29456 0.30109 0.34080 0.38450 0.39635 0.46091 0.46723 0.47837 0.49285 0.49386 0.49956 0.53901 0.54192 0.54276 0.54306 0.69377 0.99880 1.11611 Angle between quadratic step and forces= 82.14 degrees. 1 2 0.00050563 0.00000069 0.00000019 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.63935 2.66465 2.63818 2.85537 1.90798 1.97870 2.99980 2.76129 1.83470 1.81668 1.83721 1.85149 1.85229 3.43282 1.81860 1.86233 3.40491 3.28455 1.83663 1.81674 1.81733 1.92073 1.95389 1.88271 1.92827 1.90401 1.87247 1.99010 1.98978 1.93435 1.83167 1.85174 1.85189 2.72117 2.04386 1.86116 1.86372 2.74932 2.22068 1.86138 1.78406 1.74499 1.86131 2.23734 1.75616 1.85803 2.16396 3.05209 3.08602 2.84099 3.13304 3.21969 3.15891 0.96292 -3.07472 -1.12317 1.12238 3.07082 -0.96682 -0.96766 0.97137 1.28193 -3.06223 1.49800 -0.56801 -0.77478 -2.84079 0.16482 -1.79121 -0.50599 1.43601 2.43270 0.30000 2.13270 0.09281 -1.90589 -2.03793 2.24656 0.14861 2.25282 -2.10421 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00002 0.00002 0.00002 0.00005 -0.00004 -0.00020 0.00015 0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00040 -0.00000 -0.00001 -0.00011 0.00017 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00009 -0.00002 -0.00011 -0.00006 -0.00007 -0.00006 0.00005 -0.00001 0.00011 0.00000 0.00037 0.00003 -0.00005 -0.00008 -0.00020 -0.00006 -0.00091 0.00005 -0.00001 -0.00012 -0.00005 0.00006 -0.00006 -0.00002 -0.00003 0.00007 0.00027 0.00001 0.00026 0.00000 0.00030 0.00004 -0.00051 -0.00062 -0.00075 -0.00086 0.00002 -0.00004 0.00023 0.00017 0.00219 0.00231 0.00004 -0.00008 -0.00242 -0.00229 -0.00013 0.00000 0.00005 -0.00003 0.00002 0.00039 -0.00051 0.00089 -0.00007 0.00002 0.00002 0.00002 0.00005 -0.00004 -0.00020 0.00015 0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00040 -0.00000 -0.00001 -0.00011 0.00017 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00009 -0.00002 -0.00011 -0.00006 -0.00007 -0.00006 0.00005 -0.00001 0.00011 0.00000 0.00037 0.00003 -0.00005 -0.00008 -0.00020 -0.00006 -0.00091 0.00005 -0.00001 -0.00012 -0.00005 0.00006 -0.00006 -0.00002 -0.00003 0.00007 0.00027 0.00001 0.00026 0.00000 0.00030 0.00004 -0.00051 -0.00062 -0.00075 -0.00086 0.00002 -0.00004 0.00023 0.00017 0.00219 0.00231 0.00004 -0.00008 -0.00242 -0.00229 -0.00013 0.00000 0.00005 -0.00003 0.00002 0.00039 -0.00051 0.00089 2.63928 2.66467 2.63820 2.85539 1.90802 1.97866 2.99960 2.76145 1.83470 1.81667 1.83720 1.85147 1.85231 3.43323 1.81860 1.86232 3.40480 3.28472 1.83662 1.81675 1.81733 1.92074 1.95391 1.88273 1.92826 1.90399 1.87246 1.99001 1.98976 1.93425 1.83161 1.85167 1.85182 2.72123 2.04385 1.86127 1.86372 2.74969 2.22071 1.86133 1.78398 1.74479 1.86125 2.23643 1.75621 1.85802 2.16383 3.05204 3.08609 2.84094 3.13302 3.21966 3.15898 0.96318 -3.07471 -1.12291 1.12238 3.07111 -0.96678 -0.96817 0.97076 1.28117 -3.06309 1.49802 -0.56805 -0.77455 -2.84062 0.16700 -1.78890 -0.50595 1.43593 2.43028 0.29771 2.13257 0.09281 -1.90583 -2.03797 2.24657 0.14900 2.25232 -2.10332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001634 0.000506 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.632673e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 15 16 17 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 19 21 18 20 22 1.3967 1.4101 1.3961 1.511 1.0097 1.0471 1.5874 1.4612 0.9709 0.9613 0.9722 0.9798 0.9802 1.8166 0.9624 0.9855 1.8018 1.7381 0.9719 0.9614 0.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 11 9 9 12 8 8 15 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 15 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 19 12 18 18 15 20 20 16 22 22 110.0497 111.9495 107.8716 110.482 109.0919 107.2845 114.0241 114.0062 110.8304 104.9468 106.0966 106.1052 155.9118 117.1048 106.6366 106.7833 157.5243 127.2358 106.6492 102.2191 99.9804 106.645 128.1901 100.6206 106.4571 123.9855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 A30 A31 5 5 13 5 5 6 7 16 6 7 13 11 21 13 11 10 8 1 10 8 -1 -1 -1 -2 -2 174.8716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.8161 162.777 179.5101 184.4746 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 7 12 11 11 18 6 6 14 14 11 11 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 12 12 12 13 13 13 13 15 15 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 15 15 17 17 17 21 21 21 21 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 19 19 9 18 9 10 22 10 22 8 20 55.1711 -176.1684 -64.3529 64.3076 175.9448 -55.3948 -55.4425 55.6556 73.4489 -175.4529 85.8292 -32.5444 -44.3915 -162.7651 9.4432 -102.6286 -28.9911 82.2771 139.3836 17.1887 122.1949 5.3177 -109.1992 -116.765 128.7181 8.5148 129.0772 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 674.9387625009 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0211461727 0.000000 1.396686 0.000000 1.410070 2.299871 0.000000 1.396065 2.314607 2.305414 0.000000 1.510997 2.351411 2.380165 2.342138 0.000000 2.131835 2.596702 2.691137 3.246641 1.009658 0.000000 2.160286 3.288665 2.708636 2.602783 1.047083 1.693421 0.000000 3.013360 4.128032 3.622109 1.868373 3.283024 4.278205 2.922192 0.000000 4.373899 5.588849 3.352453 4.639390 4.519707 4.782297 3.966973 4.598515 0.000000 2.928939 1.845808 3.307226 4.113569 3.360321 2.994440 4.357255 5.875507 6.444364 0.000000 3.356350 4.635830 3.563693 3.424834 2.505580 3.035923 1.461213 2.935345 3.471659 5.758542 0.000000 3.474668 4.808496 3.280781 3.649957 2.892937 3.312624 1.957958 3.279414 2.517447 5.852842 0.979769 0.000000 3.441431 3.477257 3.665843 4.716452 2.594588 1.587423 3.163708 5.854426 5.573472 2.934658 4.302918 4.438617 0.000000 3.925844 4.108356 3.815422 5.223444 3.160085 2.199576 3.531778 6.281254 5.242899 3.501705 4.451630 4.405238 0.962363 0.000000 3.505568 4.816410 3.834345 3.169739 2.920588 3.664355 1.972341 2.189853 3.759592 6.177362 0.980190 1.566375 5.076748 5.311071 0.000000 3.480726 3.142767 3.711568 4.819441 2.999548 2.094495 3.772361 6.202005 6.048988 2.142216 5.036680 5.143771 0.985503 1.563673 5.730746 0.000000 3.675224 4.898466 2.771506 4.100323 3.640284 3.851379 3.093242 4.207742 0.961345 5.710624 2.740354 1.816572 4.656618 4.368609 3.195352 5.179710 0.000000 2.912851 4.065558 1.845669 3.441264 3.186510 3.430278 2.890235 3.919528 1.550538 4.907738 2.973836 2.234250 4.290438 4.103860 3.362282 4.660706 0.971901 0.000000 3.783234 4.978645 4.278077 2.785889 3.776413 4.730614 3.171411 0.970881 4.601929 6.660966 2.733345 3.113631 6.287892 6.652604 1.801802 6.755046 4.269381 4.200588 0.000000 4.453495 5.521746 5.111230 3.344530 4.400388 5.369533 3.856804 1.549702 5.548136 7.244216 3.459924 3.967404 6.939908 7.379932 2.512508 7.395820 5.220501 5.153155 0.961378 0.000000 3.702359 2.764771 3.951911 4.967809 3.862301 3.262403 4.818700 6.663081 6.851403 0.972210 6.195604 6.270636 2.695168 3.174702 6.727063 1.738107 6.089242 5.358173 7.393187 7.995866 0.000000 4.390940 3.282176 4.801385 5.554839 4.526926 3.959841 5.523983 7.269646 7.786986 1.549124 6.941605 7.097342 3.364458 3.924389 7.437144 2.411341 7.015157 6.279586 8.025306 8.554856 0.961690 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2274,-.8452,-.3269;1.4465,-1.5268,-.3213;.1543,.0056,-1.449;-.8599,-1.7206,-.3059;.1567,-.0112,.9311;.9374,.6175,1.052;-.7515,.4946,1.0564;-2.6451,-1.5699,.2246;-2.1561,2.3251,-2.1705;3.1563,-.8317,-.3421;-2.0479,1.1673,1.1007;-2.1035,1.6644,.2581;2.2403,1.518,1.1587;2.2203,2.3724,.7162;-2.7235,.4595,1.0439;2.9738,1.0026,.7492;-1.5889,2.1599,-1.4121;-.989,1.4383,-1.665;-3.4329,-1.1321,.5855;-3.8691,-1.774,1.1529;3.8688,-.2097,-.117;4.5763,-.7342,.2694; 1.1547001 0.5569559 0.4838715 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.11D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549732722802 -783.549732723 1 7.811832490366e+02 -3.209338798889e+03 9.696882008014e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.17D+01 1.07D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.12D+00 2.00D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.29D-02 1.45D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.07D-04 1.16D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.98D-07 3.51D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.49D-10 1.21D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 9.81D-14 4.03D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 9.43D-17 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 381 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.333 -0.071 65.050 -0.884 -0.628 58.357 82.502 -0.849 77.471 -0.718 -1.649 71.082 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4717.600S Fri Sep 30 04:00:29 2022 -24.65682 -24.65617 -24.65450 -19.17318 -19.15156 -19.15037 -19.14564 -19.14559 -19.13767 -6.87770 -1.21433 -1.17272 -1.16882 -1.07456 -1.04672 -1.04013 -1.03485 -1.03215 -1.02037 -0.60336 -0.59806 -0.57243 -0.56760 -0.56475 -0.55784 -0.54833 -0.53342 -0.51423 -0.50874 -0.45207 -0.44094 -0.43409 -0.42501 -0.42037 -0.41677 -0.41181 -0.40231 -0.39690 -0.38752 -0.38134 -0.37422 -0.34841 -0.34544 -0.34398 -0.33983 -0.33218 -0.01377 0.00182 0.01684 0.03109 0.05249 0.05908 0.08219 0.09134 0.10086 0.10859 0.12160 0.12527 0.13489 0.13764 0.14703 0.15157 0.15637 0.15906 0.16947 0.17767 0.17988 0.18465 0.19297 0.20102 0.20985 0.21597 0.22793 0.23442 0.24078 0.24691 0.25012 0.25320 0.26900 0.27232 0.27463 0.28337 0.28931 0.29618 0.29965 0.30655 0.31088 0.32117 0.32726 0.34023 0.34885 0.36580 0.36969 0.37710 0.40413 0.40722 0.42155 0.42862 0.46409 0.47602 0.48705 0.49172 0.49641 0.50041 0.51031 0.52681 0.52995 0.55161 0.55397 0.56383 0.58227 0.59993 0.63295 0.63914 0.64373 0.66228 0.68007 0.76468 0.90942 0.92628 0.93371 0.95139 0.96392 0.97346 0.99062 0.99471 0.99584 1.00905 1.01694 1.02115 1.03096 1.05120 1.06547 1.06875 1.08172 1.08768 1.12193 1.16083 1.22056 1.23096 1.23922 1.24611 1.25508 1.28140 1.29262 1.31625 1.31895 1.33069 1.33937 1.34794 1.35535 1.36851 1.37528 1.39118 1.39468 1.40253 1.42149 1.42734 1.44126 1.44928 1.46889 1.47360 1.50353 1.51642 1.53457 1.54699 1.56786 1.59066 1.59401 1.60941 1.61673 1.66652 1.70065 1.72086 1.73363 1.74604 1.76061 1.80438 1.87360 1.95111 1.97251 1.98892 2.00186 2.01273 2.03158 2.06767 2.06942 2.19915 2.21202 2.22988 2.26259 2.26856 2.27065 2.28579 2.31344 2.37391 2.39888 2.41981 2.44992 2.47118 2.48165 2.54386 2.64654 2.65471 2.66562 2.67805 2.72333 2.75415 2.83805 2.86517 3.07390 3.07469 3.09669 3.10463 3.10932 3.13650 3.16469 3.17554 3.19702 3.20346 3.22275 3.26469 3.28537 3.29317 3.29841 3.30129 3.32788 3.43604 3.60746 3.66349 3.69127 3.69812 3.70701 3.77054 3.78203 3.79578 3.79843 3.81284 3.83307 3.84087 3.86370 3.87148 3.88260 3.88691 3.90144 3.90688 3.91016 3.95636 3.96793 4.07691 4.23780 4.25252 4.38586 4.64863 4.66803 4.94533 4.95943 4.96377 4.97774 5.00416 5.07145 5.32358 5.35016 5.36020 5.36918 5.37451 5.51940 5.61070 5.61983 5.63700 5.64227 5.65102 5.78045 6.29886 6.31987 6.37566 6.40055 6.43385 6.45209 6.48397 6.64037 6.70932 14.54125 49.84751 49.85645 49.86749 49.88002 49.91770 49.95143 66.82082 66.83699 66.83926 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.952256 -0.380287 -0.380095 -0.395495 -0.916768 0.553259 0.562117 0.299521 0.281832 0.309537 -0.714640 0.381600 -0.654513 0.269522 0.383641 0.396062 -0.586966 0.280140 -0.599389 0.283038 -0.604792 0.280420 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.952256 -0.380287 -0.380095 -0.395495 0.198609 0.050601 0.011071 -0.024994 -0.016830 -0.014835 0.00000 6.40711546e-02 1.70985515e-01 2.98303971e-03 7.53328680e+01 -7.14461457e-02 6.50495853e+01 -8.84492690e-01 -6.27911365e-01 5.83570327e+01 -4.7204 -1.9514 0.0005 0.0006 0.0008 3.8197 9.4462 28.1763 39.0689 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -783.5497327 1.427E-9 4.999E-6 0.1636152 0.1822459 -783.3674869 -783.3665427 -783.4344348 3.6588977,1.5953253,-5.254223,-3.7523512,-1.3474929,-7.0493516 C01 [X(B1F3H12O6)] -0.089374 -0.1586361 0.0140328 1.9330166 -0.0984906 0.1055769 0.0067525 1.9469487 -0.0765647 0.0899884 -0.0232083 1.8485845 -0.9535625 0.2276144 -0.3330322 0.1916306 -0.6566226 0.1547894 -0.3394187 0.1757514 -0.6582104 -1.0108351 -0.0062629 0.219037 -0.0475175 -0.4834465 0.0239081 0.2330216 0.0031631 -0.6978754 -0.4932649 0.0221575 -0.0614362 0.0116118 -1.1091597 0.3024971 -0.0675361 0.2702609 -0.6253668 -0.8944919 0.2046708 -0.3442678 0.1916175 -1.2139352 0.0338133 -0.37012 0.0338721 -1.0255396 0.2732973 -0.0872808 -0.0067564 -0.1712347 1.2381195 -0.2697517 0.0202366 -0.282336 0.3336345 1.0399918 -0.3503607 0.5709159 -0.2933445 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16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6631,.5136,.4065;1.8346,.1551,1.0772;-.4501,.3495,1.2563;.7189,1.8216,-.0785;.5133,-.4015,-.7865;.5273,-1.3842,-.5551;-.3063,-.1745,-1.3973;-.1587,2.7436,-1.4461;-3.7094,.5658,.5021;2.2525,-1.4477,1.8916;-1.4938,.2257,-2.1489;-2.2259,.1982,-1.4982;.6221,-2.8939,-.0738;-.1934,-3.313,.2183;-1.3665,1.1708,-2.3752;1.2397,-2.907,.6942;-2.9745,.0554,.1508;-2.2161,.22,.7359;-.7684,2.8606,-2.1926;-.3092,3.4019,-2.8409;2.2757,-2.4136,1.9996;3.2032,-2.6575,2.0714; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF63 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 674.9387625009 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0211461727 0.000000 1.396686 0.000000 1.410070 2.299871 0.000000 1.396065 2.314607 2.305414 0.000000 1.510997 2.351411 2.380165 2.342138 0.000000 2.131835 2.596702 2.691137 3.246641 1.009658 0.000000 2.160286 3.288665 2.708636 2.602783 1.047083 1.693421 0.000000 3.013360 4.128032 3.622109 1.868373 3.283024 4.278205 2.922192 0.000000 4.373899 5.588849 3.352453 4.639390 4.519707 4.782297 3.966973 4.598515 0.000000 2.928939 1.845808 3.307226 4.113569 3.360321 2.994440 4.357255 5.875507 6.444364 0.000000 3.356350 4.635830 3.563693 3.424834 2.505580 3.035923 1.461213 2.935345 3.471659 5.758542 0.000000 3.474668 4.808496 3.280781 3.649957 2.892937 3.312624 1.957958 3.279414 2.517447 5.852842 0.979769 0.000000 3.441431 3.477257 3.665843 4.716452 2.594588 1.587423 3.163708 5.854426 5.573472 2.934658 4.302918 4.438617 0.000000 3.925844 4.108356 3.815422 5.223444 3.160085 2.199576 3.531778 6.281254 5.242899 3.501705 4.451630 4.405238 0.962363 0.000000 3.505568 4.816410 3.834345 3.169739 2.920588 3.664355 1.972341 2.189853 3.759592 6.177362 0.980190 1.566375 5.076748 5.311071 0.000000 3.480726 3.142767 3.711568 4.819441 2.999548 2.094495 3.772361 6.202005 6.048988 2.142216 5.036680 5.143771 0.985503 1.563673 5.730746 0.000000 3.675224 4.898466 2.771506 4.100323 3.640284 3.851379 3.093242 4.207742 0.961345 5.710624 2.740354 1.816572 4.656618 4.368609 3.195352 5.179710 0.000000 2.912851 4.065558 1.845669 3.441264 3.186510 3.430278 2.890235 3.919528 1.550538 4.907738 2.973836 2.234250 4.290438 4.103860 3.362282 4.660706 0.971901 0.000000 3.783234 4.978645 4.278077 2.785889 3.776413 4.730614 3.171411 0.970881 4.601929 6.660966 2.733345 3.113631 6.287892 6.652604 1.801802 6.755046 4.269381 4.200588 0.000000 4.453495 5.521746 5.111230 3.344530 4.400388 5.369533 3.856804 1.549702 5.548136 7.244216 3.459924 3.967404 6.939908 7.379932 2.512508 7.395820 5.220501 5.153155 0.961378 0.000000 3.702359 2.764771 3.951911 4.967809 3.862301 3.262403 4.818700 6.663081 6.851403 0.972210 6.195604 6.270636 2.695168 3.174702 6.727063 1.738107 6.089242 5.358173 7.393187 7.995866 0.000000 4.390940 3.282176 4.801385 5.554839 4.526926 3.959841 5.523983 7.269646 7.786986 1.549124 6.941605 7.097342 3.364458 3.924389 7.437144 2.411341 7.015157 6.279586 8.025306 8.554856 0.961690 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2274,-.8452,-.3269;1.4465,-1.5268,-.3213;.1543,.0056,-1.449;-.8599,-1.7206,-.3059;.1567,-.0112,.9311;.9374,.6175,1.052;-.7515,.4946,1.0564;-2.6451,-1.5699,.2246;-2.1561,2.3251,-2.1705;3.1563,-.8317,-.3421;-2.0479,1.1673,1.1007;-2.1035,1.6644,.2581;2.2403,1.518,1.1587;2.2203,2.3724,.7162;-2.7235,.4595,1.0439;2.9738,1.0026,.7492;-1.5889,2.1599,-1.4121;-.989,1.4383,-1.665;-3.4329,-1.1321,.5855;-3.8691,-1.774,1.1529;3.8688,-.2097,-.117;4.5763,-.7342,.2694; 1.1547001 0.5569559 0.4838715 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.11D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549732722838 -783.549732723 1 7.811832456936e+02 -3.209338798332e+03 9.696882035871e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT79.900S Fri Sep 30 04:00:40 2022 -24.65682 -24.65617 -24.65450 -19.17318 -19.15156 -19.15037 -19.14564 -19.14559 -19.13767 -6.87770 -1.21433 -1.17272 -1.16882 -1.07456 -1.04672 -1.04013 -1.03485 -1.03215 -1.02037 -0.60336 -0.59806 -0.57243 -0.56760 -0.56475 -0.55784 -0.54833 -0.53342 -0.51423 -0.50874 -0.45207 -0.44094 -0.43409 -0.42501 -0.42037 -0.41677 -0.41181 -0.40231 -0.39690 -0.38752 -0.38134 -0.37422 -0.34841 -0.34544 -0.34398 -0.33983 -0.33218 -0.01377 0.00182 0.01684 0.03109 0.05249 0.05908 0.08219 0.09134 0.10086 0.10859 0.12160 0.12527 0.13489 0.13764 0.14703 0.15157 0.15637 0.15906 0.16947 0.17767 0.17988 0.18465 0.19297 0.20102 0.20985 0.21597 0.22793 0.23442 0.24078 0.24691 0.25012 0.25320 0.26900 0.27232 0.27463 0.28337 0.28931 0.29618 0.29965 0.30655 0.31088 0.32117 0.32726 0.34023 0.34885 0.36580 0.36969 0.37710 0.40413 0.40722 0.42155 0.42862 0.46409 0.47602 0.48705 0.49172 0.49641 0.50041 0.51031 0.52681 0.52995 0.55161 0.55397 0.56383 0.58227 0.59993 0.63295 0.63914 0.64373 0.66228 0.68007 0.76468 0.90942 0.92628 0.93371 0.95139 0.96392 0.97346 0.99062 0.99471 0.99584 1.00905 1.01694 1.02115 1.03096 1.05120 1.06547 1.06875 1.08172 1.08768 1.12193 1.16083 1.22056 1.23096 1.23922 1.24611 1.25508 1.28140 1.29262 1.31625 1.31895 1.33069 1.33937 1.34794 1.35535 1.36851 1.37528 1.39118 1.39468 1.40253 1.42149 1.42734 1.44126 1.44928 1.46889 1.47360 1.50353 1.51642 1.53457 1.54699 1.56786 1.59066 1.59401 1.60941 1.61673 1.66652 1.70065 1.72086 1.73363 1.74604 1.76061 1.80438 1.87360 1.95111 1.97251 1.98892 2.00186 2.01273 2.03158 2.06767 2.06942 2.19915 2.21202 2.22988 2.26259 2.26856 2.27065 2.28580 2.31344 2.37391 2.39888 2.41981 2.44992 2.47118 2.48165 2.54386 2.64654 2.65471 2.66562 2.67805 2.72333 2.75415 2.83805 2.86517 3.07390 3.07469 3.09669 3.10463 3.10932 3.13650 3.16469 3.17554 3.19702 3.20346 3.22275 3.26469 3.28537 3.29317 3.29841 3.30129 3.32788 3.43604 3.60746 3.66349 3.69127 3.69812 3.70701 3.77054 3.78203 3.79578 3.79843 3.81284 3.83307 3.84087 3.86370 3.87148 3.88260 3.88691 3.90144 3.90688 3.91016 3.95636 3.96793 4.07691 4.23780 4.25252 4.38586 4.64863 4.66803 4.94533 4.95943 4.96377 4.97774 5.00416 5.07145 5.32358 5.35016 5.36020 5.36918 5.37451 5.51940 5.61070 5.61983 5.63700 5.64227 5.65102 5.78045 6.29886 6.31987 6.37566 6.40055 6.43385 6.45209 6.48397 6.64037 6.70932 14.54125 49.84751 49.85645 49.86749 49.88002 49.91770 49.95143 66.82082 66.83699 66.83926 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.952256 -0.380287 -0.380095 -0.395495 -0.916767 0.553259 0.562117 0.299521 0.281832 0.309537 -0.714640 0.381600 -0.654513 0.269522 0.383641 0.396062 -0.586966 0.280140 -0.599389 0.283038 -0.604792 0.280420 -0.00000 0.1629 0.4346 0.0076 0.4642 -45.2193 -57.7643 -61.8358 2.0707 3.3891 -8.2012 9.7205 -2.8245 -6.8960 2.0707 3.3891 -8.2012 34.7244 -0.5125 -23.1698 -1.5627 -32.8472 17.1961 -22.2621 -1.4837 -2.8818 19.8885 -1376.4560 -624.5531 -351.0093 -47.5916 25.5942 61.8529 -21.0686 21.5341 -51.3543 -280.4959 -323.8498 -153.7467 -86.8282 4.6132 -18.4975 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF63 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5497327 RMSD=1.791e-09 Dipole=-0.0893735,-0.1586359,0.0140328 Quadrupole=3.6588991,1.5953241,-5.2542232,-3.7523516,-1.3474935,-7.0493518 PG=C01 [X(B1F3H12O6)] 0 0.6630975541 0.5136139529 0.4064784849 0 1.8345512655 0.1551291654 1.0772365676 0 -0.4500841449 0.3495061684 1.2562982914 0 0.7188542605 1.8215611111 -0.0784575037 0 0.5132911749 -0.4015023224 -0.7865139728 0 0.5273309465 -1.3841837266 -0.5551086084 0 -0.3063439003 -0.1744721344 -1.3972829507 0 -0.1587188559 2.7435796009 -1.4461432505 0 -3.7094438146 0.5657694054 0.5021463888 0 2.2525302612 -1.4477221722 1.891587679 0 -1.4938428834 0.2256690632 -2.1488651583 0 -2.2258512679 0.1982290918 -1.4982057348 0 0.6221398195 -2.8938972876 -0.0737675585 0 -0.1934317805 -3.3130300541 0.2183171731 0 -1.3665165399 1.1708320134 -2.3751998962 0 1.2396569827 -2.9069516547 0.6941630328 0 -2.9744674776 0.0553553208 0.1507617025 0 -2.2161336141 0.2200187941 0.7359166646 0 -0.7684015368 2.8606260835 -2.1925989659 0 -0.3092033579 3.4019440762 -2.8409503833 0 2.275746361 -2.4136344647 1.9996026395 0 3.2032190438 -2.6575332417 2.0713997673 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6631,.5136,.4065;1.8346,.1551,1.0772;-.4501,.3495,1.2563;.7189,1.8216,-.0785;.5133,-.4015,-.7865;.5273,-1.3842,-.5551;-.3063,-.1745,-1.3973;-.1587,2.7436,-1.4461;-3.7094,.5658,.5021;2.2525,-1.4477,1.8916;-1.4938,.2257,-2.1489;-2.2259,.1982,-1.4982;.6221,-2.8939,-.0738;-.1934,-3.313,.2183;-1.3665,1.1708,-2.3752;1.2397,-2.907,.6942;-2.9745,.0554,.1508;-2.2161,.22,.7359;-.7684,2.8606,-2.1926;-.3092,3.4019,-2.8409;2.2757,-2.4136,1.9996;3.2032,-2.6575,2.0714; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF63 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 674.9387625009 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0211461727 0.000000 1.396686 0.000000 1.410070 2.299871 0.000000 1.396065 2.314607 2.305414 0.000000 1.510997 2.351411 2.380165 2.342138 0.000000 2.131835 2.596702 2.691137 3.246641 1.009658 0.000000 2.160286 3.288665 2.708636 2.602783 1.047083 1.693421 0.000000 3.013360 4.128032 3.622109 1.868373 3.283024 4.278205 2.922192 0.000000 4.373899 5.588849 3.352453 4.639390 4.519707 4.782297 3.966973 4.598515 0.000000 2.928939 1.845808 3.307226 4.113569 3.360321 2.994440 4.357255 5.875507 6.444364 0.000000 3.356350 4.635830 3.563693 3.424834 2.505580 3.035923 1.461213 2.935345 3.471659 5.758542 0.000000 3.474668 4.808496 3.280781 3.649957 2.892937 3.312624 1.957958 3.279414 2.517447 5.852842 0.979769 0.000000 3.441431 3.477257 3.665843 4.716452 2.594588 1.587423 3.163708 5.854426 5.573472 2.934658 4.302918 4.438617 0.000000 3.925844 4.108356 3.815422 5.223444 3.160085 2.199576 3.531778 6.281254 5.242899 3.501705 4.451630 4.405238 0.962363 0.000000 3.505568 4.816410 3.834345 3.169739 2.920588 3.664355 1.972341 2.189853 3.759592 6.177362 0.980190 1.566375 5.076748 5.311071 0.000000 3.480726 3.142767 3.711568 4.819441 2.999548 2.094495 3.772361 6.202005 6.048988 2.142216 5.036680 5.143771 0.985503 1.563673 5.730746 0.000000 3.675224 4.898466 2.771506 4.100323 3.640284 3.851379 3.093242 4.207742 0.961345 5.710624 2.740354 1.816572 4.656618 4.368609 3.195352 5.179710 0.000000 2.912851 4.065558 1.845669 3.441264 3.186510 3.430278 2.890235 3.919528 1.550538 4.907738 2.973836 2.234250 4.290438 4.103860 3.362282 4.660706 0.971901 0.000000 3.783234 4.978645 4.278077 2.785889 3.776413 4.730614 3.171411 0.970881 4.601929 6.660966 2.733345 3.113631 6.287892 6.652604 1.801802 6.755046 4.269381 4.200588 0.000000 4.453495 5.521746 5.111230 3.344530 4.400388 5.369533 3.856804 1.549702 5.548136 7.244216 3.459924 3.967404 6.939908 7.379932 2.512508 7.395820 5.220501 5.153155 0.961378 0.000000 3.702359 2.764771 3.951911 4.967809 3.862301 3.262403 4.818700 6.663081 6.851403 0.972210 6.195604 6.270636 2.695168 3.174702 6.727063 1.738107 6.089242 5.358173 7.393187 7.995866 0.000000 4.390940 3.282176 4.801385 5.554839 4.526926 3.959841 5.523983 7.269646 7.786986 1.549124 6.941605 7.097342 3.364458 3.924389 7.437144 2.411341 7.015157 6.279586 8.025306 8.554856 0.961690 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2274,-.8452,-.3269;1.4465,-1.5268,-.3213;.1543,.0056,-1.449;-.8599,-1.7206,-.3059;.1567,-.0112,.9311;.9374,.6175,1.052;-.7515,.4946,1.0564;-2.6451,-1.5699,.2246;-2.1561,2.3251,-2.1705;3.1563,-.8317,-.3421;-2.0479,1.1673,1.1007;-2.1035,1.6644,.2581;2.2403,1.518,1.1587;2.2203,2.3724,.7162;-2.7235,.4595,1.0439;2.9738,1.0026,.7492;-1.5889,2.1599,-1.4121;-.989,1.4383,-1.665;-3.4329,-1.1321,.5855;-3.8691,-1.774,1.1529;3.8688,-.2097,-.117;4.5763,-.7342,.2694; 1.1547001 0.5569559 0.4838715 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 292 RedAO= T EigKep= 2.11D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.549732722838 -783.549732723 1 7.811832456936e+02 -3.209338798332e+03 9.696882035871e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8025 158.90 0.0360 0.000 43 47 0.10180 45 47 -0.16524 45 49 -0.13973 46 47 0.60642 46 48 -0.21537 -783.262997114 2 Singlet-A 7.9533 155.89 0.0545 0.000 43 49 -0.12021 45 47 0.52861 45 48 -0.33322 46 47 0.12824 46 48 -0.14096 46 49 -0.17161 3 Singlet-A 8.0160 154.67 0.0694 0.000 43 47 -0.17813 43 48 -0.15415 44 47 0.56579 44 48 0.30110 4 Singlet-A 8.0825 153.40 0.0614 0.000 42 47 0.46453 42 48 0.20831 43 47 0.36673 44 47 0.17926 46 47 -0.11434 5 Singlet-A 8.1584 151.97 0.0212 0.000 42 47 0.43083 43 47 -0.41239 43 48 0.19654 45 49 0.15193 46 47 0.19092 6 Singlet-A 8.4397 146.91 0.0047 0.000 43 47 0.17242 44 47 0.10205 45 47 0.12461 46 47 0.22721 46 48 0.60452 7 Singlet-A 8.5644 144.77 0.0030 0.000 43 47 0.10593 43 49 0.10337 45 47 0.40740 45 48 0.42123 45 49 0.12552 46 48 -0.13047 46 49 0.25198 46 50 -0.10032 8 Singlet-A 8.6953 142.59 0.0052 0.000 41 47 0.13223 42 47 -0.10886 43 47 0.26868 43 48 0.39248 44 48 0.22492 45 49 0.25820 45 50 -0.10571 46 49 -0.26210 9 Singlet-A 8.7148 142.27 0.0032 0.000 42 47 0.14651 43 47 0.15820 43 48 -0.22470 44 47 -0.32670 44 48 0.45430 44 49 -0.16988 44 50 -0.13335 10 Singlet-A 8.8098 140.73 0.0007 0.000 41 47 0.13122 42 48 0.16015 43 48 0.20866 44 48 0.11914 45 48 -0.34897 46 49 0.50220 11 Singlet-A 8.8560 140.00 0.0062 0.000 41 47 0.22431 42 47 -0.17693 42 48 0.55342 43 48 -0.13137 44 48 0.12759 45 48 0.12529 46 49 -0.16541 12 Singlet-A 8.9680 138.25 0.0005 0.000 43 48 -0.33328 43 49 -0.11792 44 48 -0.14925 45 49 0.52132 45 50 -0.12138 46 48 -0.14684 13 Singlet-A 9.0008 137.75 0.0273 0.000 41 47 0.60771 42 48 -0.26356 42 49 0.12147 14 Singlet-A 9.0967 136.30 0.0022 0.000 43 48 -0.10465 43 49 0.50595 43 50 -0.11048 44 49 0.33835 45 48 -0.19848 45 49 0.10310 46 50 -0.11247 15 Singlet-A 9.1614 135.33 0.0007 0.000 41 47 -0.12618 42 48 -0.11774 42 49 0.16438 43 49 -0.29732 44 48 0.19679 44 49 0.38692 44 50 0.31929 44 51 -0.11066 16 Singlet-A 9.1906 134.90 0.0049 0.000 40 47 0.67867 17 Singlet-A 9.2328 134.29 0.0040 0.000 40 47 -0.11587 42 49 0.44628 42 50 0.27811 42 51 -0.10322 43 50 0.15044 44 48 -0.13280 44 49 -0.14694 46 50 -0.27846 18 Singlet-A 9.2665 133.80 0.0002 0.000 42 49 0.23720 42 50 0.14322 43 49 0.13452 46 49 0.12321 46 50 0.58358 19 Singlet-A 9.3517 132.58 0.0049 0.000 39 47 0.62737 41 48 -0.15361 44 49 0.12249 20 Singlet-A 9.4571 131.10 0.0050 0.000 39 47 0.10722 42 49 -0.28199 42 50 0.28572 43 49 0.12221 44 49 -0.26639 44 50 0.41965 45 50 -0.15445 PT4037.900S Fri Sep 30 04:09:06 2022 -24.65682 -24.65617 -24.65450 -19.17318 -19.15156 -19.15037 -19.14564 -19.14559 -19.13767 -6.87770 -1.21433 -1.17272 -1.16882 -1.07456 -1.04672 -1.04013 -1.03485 -1.03215 -1.02037 -0.60336 -0.59806 -0.57243 -0.56760 -0.56475 -0.55784 -0.54833 -0.53342 -0.51423 -0.50874 -0.45207 -0.44094 -0.43409 -0.42501 -0.42037 -0.41677 -0.41181 -0.40231 -0.39690 -0.38752 -0.38134 -0.37422 -0.34841 -0.34544 -0.34398 -0.33983 -0.33218 -0.01377 0.00182 0.01684 0.03109 0.05249 0.05908 0.08219 0.09134 0.10086 0.10859 0.12160 0.12527 0.13489 0.13764 0.14703 0.15157 0.15637 0.15906 0.16947 0.17767 0.17988 0.18465 0.19297 0.20102 0.20985 0.21597 0.22793 0.23442 0.24078 0.24691 0.25012 0.25320 0.26900 0.27232 0.27463 0.28337 0.28931 0.29618 0.29965 0.30655 0.31088 0.32117 0.32726 0.34023 0.34885 0.36580 0.36969 0.37710 0.40413 0.40722 0.42155 0.42862 0.46409 0.47602 0.48705 0.49172 0.49641 0.50041 0.51031 0.52681 0.52995 0.55161 0.55397 0.56383 0.58227 0.59993 0.63295 0.63914 0.64373 0.66228 0.68007 0.76468 0.90942 0.92628 0.93371 0.95139 0.96392 0.97346 0.99062 0.99471 0.99584 1.00905 1.01694 1.02115 1.03096 1.05120 1.06547 1.06875 1.08172 1.08768 1.12193 1.16083 1.22056 1.23096 1.23922 1.24611 1.25508 1.28140 1.29262 1.31625 1.31895 1.33069 1.33937 1.34794 1.35535 1.36851 1.37528 1.39118 1.39468 1.40253 1.42149 1.42734 1.44126 1.44928 1.46889 1.47360 1.50353 1.51642 1.53457 1.54699 1.56786 1.59066 1.59401 1.60941 1.61673 1.66652 1.70065 1.72086 1.73363 1.74604 1.76061 1.80438 1.87360 1.95111 1.97251 1.98892 2.00186 2.01273 2.03158 2.06767 2.06942 2.19915 2.21202 2.22988 2.26259 2.26856 2.27065 2.28580 2.31344 2.37391 2.39888 2.41981 2.44992 2.47118 2.48165 2.54386 2.64654 2.65471 2.66562 2.67805 2.72333 2.75415 2.83805 2.86517 3.07390 3.07469 3.09669 3.10463 3.10932 3.13650 3.16469 3.17554 3.19702 3.20346 3.22275 3.26469 3.28537 3.29317 3.29841 3.30129 3.32788 3.43604 3.60746 3.66349 3.69127 3.69812 3.70701 3.77054 3.78203 3.79578 3.79843 3.81284 3.83307 3.84087 3.86370 3.87148 3.88260 3.88691 3.90144 3.90688 3.91016 3.95636 3.96793 4.07691 4.23780 4.25252 4.38586 4.64863 4.66803 4.94533 4.95943 4.96377 4.97774 5.00416 5.07145 5.32358 5.35016 5.36020 5.36918 5.37451 5.51940 5.61070 5.61983 5.63700 5.64227 5.65102 5.78045 6.29886 6.31987 6.37566 6.40055 6.43385 6.45209 6.48397 6.64037 6.70932 14.54125 49.84751 49.85645 49.86749 49.88002 49.91770 49.95143 66.82082 66.83699 66.83926 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.952256 -0.380287 -0.380095 -0.395495 -0.916767 0.553259 0.562117 0.299521 0.281832 0.309537 -0.714640 0.381600 -0.654513 0.269522 0.383641 0.396062 -0.586966 0.280140 -0.599389 0.283038 -0.604792 0.280420 0.00000 0.1629 0.4346 0.0076 0.4642 -45.2193 -57.7643 -61.8358 2.0707 3.3891 -8.2012 9.7205 -2.8245 -6.8960 2.0707 3.3891 -8.2012 34.7244 -0.5125 -23.1698 -1.5627 -32.8472 17.1961 -22.2621 -1.4837 -2.8818 19.8885 -1376.4560 -624.5531 -351.0093 -47.5916 25.5942 61.8529 -21.0686 21.5341 -51.3543 -280.4959 -323.8498 -153.7467 -86.8282 4.6132 -18.4975 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF63 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5497327 RMSD=1.791e-09 PG=C01 [X(B1F3H12O6)] 0 0.6630975541 0.5136139529 0.4064784849 0 1.8345512655 0.1551291654 1.0772365676 0 -0.4500841449 0.3495061684 1.2562982914 0 0.7188542605 1.8215611111 -0.0784575037 0 0.5132911749 -0.4015023224 -0.7865139728 0 0.5273309465 -1.3841837266 -0.5551086084 0 -0.3063439003 -0.1744721344 -1.3972829507 0 -0.1587188559 2.7435796009 -1.4461432505 0 -3.7094438146 0.5657694054 0.5021463888 0 2.2525302612 -1.4477221722 1.891587679 0 -1.4938428834 0.2256690632 -2.1488651583 0 -2.2258512679 0.1982290918 -1.4982057348 0 0.6221398195 -2.8938972876 -0.0737675585 0 -0.1934317805 -3.3130300541 0.2183171731 0 -1.3665165399 1.1708320134 -2.3751998962 0 1.2396569827 -2.9069516547 0.6941630328 0 -2.9744674776 0.0553553208 0.1507617025 0 -2.2161336141 0.2200187941 0.7359166646 0 -0.7684015368 2.8606260835 -2.1925989659 0 -0.3092033579 3.4019440762 -2.8409503833 0 2.275746361 -2.4136344647 1.9996026395 0 3.2032190438 -2.6575332417 2.0713997673 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.6631,.5136,.4065;1.8346,.1551,1.0772;-.4501,.3495,1.2563;.7189,1.8216,-.0785;.5133,-.4015,-.7865;.5273,-1.3842,-.5551;-.3063,-.1745,-1.3973;-.1587,2.7436,-1.4461;-3.7094,.5658,.5021;2.2525,-1.4477,1.8916;-1.4938,.2257,-2.1489;-2.2259,.1982,-1.4982;.6221,-2.8939,-.0738;-.1934,-3.313,.2183;-1.3665,1.1708,-2.3752;1.2397,-2.907,.6942;-2.9745,.0554,.1508;-2.2161,.22,.7359;-.7684,2.8606,-2.1926;-.3092,3.4019,-2.8409;2.2757,-2.4136,1.9996;3.2032,-2.6575,2.0714; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #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 6Agua-BF3 CONF63 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 674.9387625009 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0211461727 0.000000 1.396686 0.000000 1.410070 2.299871 0.000000 1.396065 2.314607 2.305414 0.000000 1.510997 2.351411 2.380165 2.342138 0.000000 2.131835 2.596702 2.691137 3.246641 1.009658 0.000000 2.160286 3.288665 2.708636 2.602783 1.047083 1.693421 0.000000 3.013360 4.128032 3.622109 1.868373 3.283024 4.278205 2.922192 0.000000 4.373899 5.588849 3.352453 4.639390 4.519707 4.782297 3.966973 4.598515 0.000000 2.928939 1.845808 3.307226 4.113569 3.360321 2.994440 4.357255 5.875507 6.444364 0.000000 3.356350 4.635830 3.563693 3.424834 2.505580 3.035923 1.461213 2.935345 3.471659 5.758542 0.000000 3.474668 4.808496 3.280781 3.649957 2.892937 3.312624 1.957958 3.279414 2.517447 5.852842 0.979769 0.000000 3.441431 3.477257 3.665843 4.716452 2.594588 1.587423 3.163708 5.854426 5.573472 2.934658 4.302918 4.438617 0.000000 3.925844 4.108356 3.815422 5.223444 3.160085 2.199576 3.531778 6.281254 5.242899 3.501705 4.451630 4.405238 0.962363 0.000000 3.505568 4.816410 3.834345 3.169739 2.920588 3.664355 1.972341 2.189853 3.759592 6.177362 0.980190 1.566375 5.076748 5.311071 0.000000 3.480726 3.142767 3.711568 4.819441 2.999548 2.094495 3.772361 6.202005 6.048988 2.142216 5.036680 5.143771 0.985503 1.563673 5.730746 0.000000 3.675224 4.898466 2.771506 4.100323 3.640284 3.851379 3.093242 4.207742 0.961345 5.710624 2.740354 1.816572 4.656618 4.368609 3.195352 5.179710 0.000000 2.912851 4.065558 1.845669 3.441264 3.186510 3.430278 2.890235 3.919528 1.550538 4.907738 2.973836 2.234250 4.290438 4.103860 3.362282 4.660706 0.971901 0.000000 3.783234 4.978645 4.278077 2.785889 3.776413 4.730614 3.171411 0.970881 4.601929 6.660966 2.733345 3.113631 6.287892 6.652604 1.801802 6.755046 4.269381 4.200588 0.000000 4.453495 5.521746 5.111230 3.344530 4.400388 5.369533 3.856804 1.549702 5.548136 7.244216 3.459924 3.967404 6.939908 7.379932 2.512508 7.395820 5.220501 5.153155 0.961378 0.000000 3.702359 2.764771 3.951911 4.967809 3.862301 3.262403 4.818700 6.663081 6.851403 0.972210 6.195604 6.270636 2.695168 3.174702 6.727063 1.738107 6.089242 5.358173 7.393187 7.995866 0.000000 4.390940 3.282176 4.801385 5.554839 4.526926 3.959841 5.523983 7.269646 7.786986 1.549124 6.941605 7.097342 3.364458 3.924389 7.437144 2.411341 7.015157 6.279586 8.025306 8.554856 0.961690 0.000000 BF3H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.2274,-.8452,-.3269;1.4465,-1.5268,-.3213;.1543,.0056,-1.449;-.8599,-1.7206,-.3059;.1567,-.0112,.9311;.9374,.6175,1.052;-.7515,.4946,1.0564;-2.6451,-1.5699,.2246;-2.1561,2.3251,-2.1705;3.1563,-.8317,-.3421;-2.0479,1.1673,1.1007;-2.1035,1.6644,.2581;2.2403,1.518,1.1587;2.2203,2.3724,.7162;-2.7235,.4595,1.0439;2.9738,1.0026,.7492;-1.5889,2.1599,-1.4121;-.989,1.4383,-1.665;-3.4329,-1.1321,.5855;-3.8691,-1.774,1.1529;3.8688,-.2097,-.117;4.5763,-.7342,.2694; 1.1547001 0.5569559 0.4838715 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 498 RedAO= T EigKep= 4.22D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554569481213 -783.592272442051 -0.037702960838 -783.592472486693 -0.000200044642 -783.592735253653 -0.000262766960 -783.592752997623 -0.000017743970 -783.592754190314 -0.000001192690 -783.592754269241 -0.000000078928 -783.592754281642 -0.000000012401 -783.592754281700 -0.000000000058 -783.592754281809 -0.000000000109 -783.592754282 10 7.810564537518e+02 -3.209525015388e+03 9.699581910265e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1952.400S Fri Sep 30 04:13:11 2022 -24.65429 -24.65328 -24.65129 -19.16967 -19.15071 -19.14918 -19.14407 -19.14401 -19.13684 -6.86600 -1.20943 -1.16855 -1.16450 -1.07080 -1.04433 -1.03731 -1.03186 -1.02971 -1.01781 -0.59880 -0.59414 -0.56977 -0.56469 -0.56124 -0.55534 -0.54580 -0.52946 -0.51021 -0.50497 -0.45086 -0.43977 -0.43201 -0.42300 -0.41872 -0.41568 -0.41059 -0.40109 -0.39577 -0.38659 -0.37971 -0.37290 -0.34786 -0.34460 -0.34349 -0.33893 -0.33174 -0.01366 0.00218 0.01656 0.02987 0.05175 0.05822 0.08077 0.09029 0.09859 0.10739 0.11921 0.12377 0.13389 0.13674 0.14537 0.15016 0.15457 0.15637 0.16860 0.17499 0.17729 0.18172 0.18835 0.19795 0.20597 0.20766 0.22166 0.22892 0.23404 0.24071 0.24608 0.24881 0.25955 0.26189 0.27139 0.27280 0.27749 0.28646 0.28893 0.29151 0.30078 0.31264 0.31565 0.32332 0.34173 0.35622 0.36123 0.37437 0.38439 0.39782 0.39974 0.41420 0.41879 0.43215 0.44164 0.44939 0.46332 0.47399 0.47756 0.48262 0.49223 0.51080 0.52286 0.52801 0.53295 0.53433 0.54913 0.56636 0.57404 0.60296 0.61210 0.62392 0.63137 0.63781 0.64236 0.66339 0.67034 0.69204 0.70259 0.71145 0.71910 0.72677 0.74452 0.76259 0.76884 0.78400 0.79208 0.80607 0.80879 0.81828 0.82176 0.83022 0.84352 0.86181 0.86334 0.87804 0.89216 0.89608 0.90980 0.92816 0.93335 0.94065 0.95166 0.96106 0.97524 0.97702 1.00201 1.01103 1.02316 1.02396 1.03593 1.04382 1.05648 1.06600 1.07091 1.08980 1.09906 1.10922 1.11681 1.12662 1.13518 1.14910 1.15039 1.15749 1.16112 1.17039 1.17918 1.18979 1.19970 1.21563 1.21763 1.24127 1.24552 1.25602 1.26351 1.27899 1.28805 1.30355 1.30588 1.31415 1.33312 1.34235 1.35256 1.35911 1.36818 1.37241 1.38476 1.39627 1.40353 1.42048 1.43203 1.44243 1.46119 1.46443 1.47752 1.50672 1.51237 1.52310 1.53466 1.53872 1.55488 1.56787 1.57481 1.59644 1.60593 1.61485 1.62178 1.62779 1.64900 1.66601 1.68499 1.71012 1.73349 1.74132 1.75696 1.76952 1.78712 1.79602 1.81841 1.82015 1.83474 1.87016 1.91876 1.98926 2.00308 2.03534 2.06640 2.08474 2.09966 2.13234 2.15627 2.19440 2.20631 2.22980 2.27896 2.30341 2.35074 2.37312 2.41507 2.53762 2.56362 2.59707 2.64892 2.67477 2.70166 2.72268 2.74611 2.74776 2.76535 2.77356 2.78546 2.82051 2.83875 2.85470 2.88541 2.90067 2.98389 3.04543 3.11571 3.12373 3.13059 3.14473 3.16022 3.19978 3.20742 3.24781 3.28716 3.30425 3.31153 3.32174 3.33921 3.34924 3.35218 3.37904 3.40082 3.40626 3.41889 3.42540 3.44013 3.44672 3.45661 3.46957 3.47046 3.48773 3.50488 3.51339 3.52362 3.61209 3.64869 3.69279 3.72001 3.73004 3.73971 3.74791 3.81726 3.84215 3.98417 3.99596 4.00265 4.00777 4.06807 4.07944 4.08734 4.08944 4.15210 4.15582 4.18430 4.23674 4.27545 4.29780 4.31384 4.31757 4.32460 4.35822 4.42745 4.61040 4.61725 4.61785 4.62353 4.65385 4.65719 4.67839 4.69726 4.70857 4.71616 4.72196 4.74194 4.76098 4.76488 4.79635 4.79857 4.81378 4.82209 4.84182 4.87356 4.88948 4.91130 4.94033 4.95800 4.99162 5.02726 5.04044 5.06026 5.07005 5.08385 5.08470 5.09159 5.10227 5.12740 5.13550 5.14749 5.15433 5.16815 5.18688 5.20215 5.21089 5.23521 5.25661 5.26115 5.27814 5.29658 5.30083 5.31927 5.33003 5.35930 5.37891 5.39415 5.42508 5.42831 5.44293 5.44866 5.46910 5.47217 5.50055 5.50608 5.51714 5.54574 5.56866 5.57437 5.59684 5.61820 5.65076 5.65224 5.67543 5.70450 5.73843 5.75181 5.75797 5.76826 5.77637 5.79137 5.81862 5.86935 5.91963 6.09342 6.41084 6.46591 6.48910 6.52521 6.54959 6.60451 6.64093 6.64514 6.64714 6.66322 6.68312 6.71336 6.73283 6.75194 6.77325 6.77936 6.86450 6.88960 6.92082 6.94414 6.95315 6.96103 6.98491 6.98717 7.00583 7.01068 7.02887 7.03436 7.04095 7.07317 7.12055 7.15526 7.18994 7.22449 7.34771 7.36180 7.42034 7.45489 7.46984 7.65243 8.03984 8.04405 14.33637 14.33995 14.34199 14.37324 14.38179 14.38526 14.39292 14.41034 14.41711 14.42333 14.43048 14.43801 14.44650 14.45413 14.45893 14.46793 14.48709 14.57859 14.64961 14.65158 14.65746 14.66148 14.69530 14.79303 14.92946 15.03267 15.04309 15.05881 15.06670 15.07037 16.01387 19.33238 19.35637 19.35867 19.37124 19.37596 19.38300 19.40638 19.43215 19.45191 19.50965 19.52909 19.58123 19.59080 19.63654 19.67825 49.97756 49.98321 49.98741 50.00671 50.04359 50.10164 66.98764 67.07069 67.08051 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 1.342601 -0.462880 -0.479845 -0.513806 -1.116342 0.604558 0.659417 0.378517 0.240019 0.367885 -0.743588 0.370582 -0.663163 0.227479 0.376446 0.429975 -0.598274 0.346053 -0.623453 0.239004 -0.618063 0.236876 -0.00000 0.1721 0.5924 0.1120 0.6269 -44.9124 -57.2950 -61.3140 1.9443 3.1776 -7.6983 9.5947 -2.7878 -6.8069 1.9443 3.1776 -7.6983 33.2563 0.6944 -21.6450 -1.7228 -30.6286 16.7625 -21.2855 -1.1778 -2.7791 19.1636 -1364.3775 -619.4780 -349.2674 -43.8868 23.1832 57.3545 -20.1343 20.7479 -47.9889 -284.0740 -321.9201 -153.0514 -84.8349 4.8805 -17.8623 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF63 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5927543 RMSD=2.895e-09 Dipole=-0.1166231,-0.2158945,-0.025106 Quadrupole=3.4437004,1.5817008,-5.0254012,-3.6675767,-1.0896905,-6.810279 PG=C01 [X(B1F3H12O6)] 0 0.6630975541 0.5136139529 0.4064784849 0 1.8345512655 0.1551291654 1.0772365676 0 -0.4500841449 0.3495061684 1.2562982914 0 0.7188542605 1.8215611111 -0.0784575037 0 0.5132911749 -0.4015023224 -0.7865139728 0 0.5273309465 -1.3841837266 -0.5551086084 0 -0.3063439003 -0.1744721344 -1.3972829507 0 -0.1587188559 2.7435796009 -1.4461432505 0 -3.7094438146 0.5657694054 0.5021463888 0 2.2525302612 -1.4477221722 1.891587679 0 -1.4938428834 0.2256690632 -2.1488651583 0 -2.2258512679 0.1982290918 -1.4982057348 0 0.6221398195 -2.8938972876 -0.0737675585 0 -0.1934317805 -3.3130300541 0.2183171731 0 -1.3665165399 1.1708320134 -2.3751998962 0 1.2396569827 -2.9069516547 0.6941630328 0 -2.9744674776 0.0553553208 0.1507617025 0 -2.2161336141 0.2200187941 0.7359166646 0 -0.7684015368 2.8606260835 -2.1925989659 0 -0.3092033579 3.4019440762 -2.8409503833 0 2.275746361 -2.4136344647 1.9996026395 0 3.2032190438 -2.6575332417 2.0713997673