Gaussian 16 GINC-CIBELES2-219 LAMSABHI Optimization 6Agua-BF3 CONF83 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:.8082,.4429,.2089;-.1604,.5851,1.2015;.6977,1.4662,-.7264;2.0698,.3902,.7781;.5964,-.8525,-.5418;.6194,-1.706,.0106;-.1173,-.8695,-1.2914;-1.0042,2.5025,-.591;-2.7383,1.4066,-1.2456;1.9651,-.7437,2.6008;-1.0511,-.8508,-2.4141;-1.8725,-.3287,-2.1979;.7524,-2.8988,.9696;1.4803,-3.4843,.7498;-.6304,-.3966,-3.148;.9858,-2.478,1.8301;-3.0899,.6457,-1.7632;-3.6759,1.011,-2.4272;-1.9356,2.6276,-.3686;-1.9774,2.3657,.5551;1.437,-1.3835,3.0931;.6337,-.8983,3.3021; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212265/Gau-18253.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212265/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF83/ #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 CONF83 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 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.3942 1.3907 1.385 1.5121 1.017 1.0351 1.5363 1.4603 0.9657 0.9851 1.7042 0.9647 0.997 0.9602 1.6187 0.9596 0.9859 1.7311 0.958 0.9611 0.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 110.3988 110.1232 110.0918 112.1338 106.5802 107.4019 116.4949 118.0468 113.2732 111.5222 108.2814 106.1965 113.3526 103.5273 106.3064 109.7326 106.7364 120.2285 104.057 103.176 106.1936 100.9352 103.5184 105.0642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 9 12 16 6 7 9 12 16 13 11 19 17 21 13 11 19 17 21 10 8 5 1 1 10 8 5 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.1103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6279 172.9996 173.8461 165.7532 180.7443 175.8158 177.8855 177.0243 182.4529 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 20 -58.5361 81.4415 -178.2816 -38.304 61.3679 -158.6545 -40.9348 75.0182 102.3212 -141.7258 -116.3953 -3.0461 101.5871 -145.0637 37.9544 160.8595 -77.6589 45.2462 -36.701 68.9659 79.9387 -174.3944 14.2109 -93.336 -116.5525 135.9006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 456 302 671.3536591663 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= 2.35D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 53 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00139 0.00201 0.00226 0.00406 0.00763 0.00920 0.01185 0.01426 0.02131 0.02185 0.02374 0.02708 0.02772 0.03289 0.03526 0.03913 0.04050 0.04492 0.04933 0.05320 0.05839 0.06547 0.07117 0.07719 0.08133 0.08702 0.09272 0.09809 0.11303 0.11929 0.12506 0.12900 0.13324 0.14329 0.15837 0.16490 0.18102 0.24364 0.25810 0.26362 0.31783 0.34125 0.40965 0.43170 0.45138 0.47907 0.48666 0.49801 0.50631 0.51464 0.54759 0.55197 0.55423 0.55622 0.55921 0.57021 0.59705 1.07226 3.38829 -2.76791324e-08 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 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.68016 2.60826 2.64046 2.86791 1.90984 1.93220 2.98299 2.87269 1.82241 1.86643 3.25665 1.83741 1.87734 1.81846 3.14403 1.81780 1.86673 3.27127 1.81614 1.83627 1.81923 1.92988 1.90437 1.89525 1.98366 1.87904 1.86872 1.99949 2.02352 1.95468 2.00221 2.00158 1.85546 2.08614 1.83971 1.86715 1.92067 1.87157 2.16799 1.91745 1.80161 1.85110 1.75128 1.83835 2.02960 3.01525 3.16768 2.96331 3.05499 2.86658 3.11765 3.12585 3.10183 3.05891 3.19963 -1.06793 1.25095 3.12525 -0.83905 0.98609 -2.97821 -0.50537 1.65426 1.84562 -2.27793 -2.23689 -0.16150 1.71407 -2.49373 0.30681 -1.94503 -1.87950 2.15184 -0.30880 1.60945 1.86907 -2.49585 1.18480 -0.71800 -2.71828 1.66211 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00004 -0.00004 -0.00006 0.00005 0.00001 0.00000 -0.00007 -0.00003 0.00000 -0.00005 0.00034 -0.00001 -0.00003 -0.00000 0.00019 -0.00000 0.00000 -0.00012 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00008 -0.00000 -0.00006 0.00001 0.00001 -0.00002 -0.00004 -0.00003 0.00021 0.00003 -0.00019 0.00010 -0.00002 -0.00003 0.00015 0.00007 -0.00002 0.00003 -0.00011 -0.00023 0.00004 0.00002 -0.00002 -0.00008 -0.00001 -0.00004 0.00001 0.00014 0.00007 0.00014 0.00006 0.00013 0.00006 -0.00062 -0.00069 -0.00066 -0.00074 -0.00022 -0.00029 -0.00011 -0.00018 0.00064 0.00053 0.00067 0.00056 0.00044 0.00061 0.00039 0.00056 -0.00022 -0.00019 -0.00035 -0.00032 -0.00004 0.00003 0.00005 -0.00004 0.00001 -0.00002 -0.00003 0.00006 -0.00000 -0.00000 0.00005 0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00002 -0.00003 0.00004 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00005 0.00002 -0.00001 0.00008 -0.00004 0.00002 -0.00013 -0.00005 -0.00011 0.00002 -0.00002 0.00002 0.00000 0.00003 0.00003 -0.00006 0.00004 0.00001 0.00003 -0.00001 0.00005 -0.00006 0.00003 0.00008 0.00007 0.00014 0.00018 0.00010 0.00014 0.00012 0.00016 -0.00017 -0.00021 -0.00009 -0.00013 0.00011 0.00012 0.00004 0.00005 -0.00006 0.00031 -0.00007 0.00030 -0.00033 -0.00029 -0.00028 -0.00023 0.00033 0.00033 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00009 0.00003 -0.00000 -0.00005 0.00039 -0.00001 -0.00003 -0.00000 0.00022 0.00000 0.00001 -0.00014 0.00001 0.00001 -0.00001 0.00005 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00000 -0.00012 0.00003 0.00000 0.00006 -0.00009 -0.00001 0.00008 -0.00002 -0.00030 0.00012 -0.00004 -0.00001 0.00016 0.00010 0.00001 -0.00003 -0.00007 -0.00022 0.00007 0.00001 0.00002 -0.00015 0.00002 0.00004 0.00008 0.00029 0.00026 0.00023 0.00020 0.00025 0.00022 -0.00079 -0.00091 -0.00075 -0.00087 -0.00011 -0.00017 -0.00007 -0.00014 0.00058 0.00084 0.00060 0.00085 0.00010 0.00032 0.00011 0.00032 0.00011 0.00014 -0.00034 -0.00031 2.68015 2.60824 2.64045 2.86792 1.90986 1.93219 2.98290 2.87271 1.82241 1.86638 3.25703 1.83740 1.87731 1.81845 3.14425 1.81780 1.86674 3.27113 1.81615 1.83628 1.81921 1.92994 1.90434 1.89525 1.98365 1.87903 1.86873 1.99951 2.02347 1.95468 2.00209 2.00161 1.85546 2.08620 1.83962 1.86714 1.92076 1.87154 2.16769 1.91758 1.80158 1.85109 1.75144 1.83844 2.02961 3.01522 3.16761 2.96309 3.05506 2.86659 3.11767 3.12570 3.10185 3.05894 3.19971 -1.06765 1.25120 3.12548 -0.83885 0.98635 -2.97799 -0.50617 1.65335 1.84487 -2.27880 -2.23700 -0.16168 1.71399 -2.49387 0.30740 -1.94420 -1.87890 2.15269 -0.30870 1.60977 1.86918 -2.49553 1.18492 -0.71786 -2.71861 1.66180 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000009 0.001675 0.000537 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.377949e-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 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4183 1.3802 1.3973 1.5176 1.0106 1.0225 1.5785 1.5202 0.9644 0.9877 1.7233 0.9723 0.9934 0.9623 1.6638 0.9619 0.9878 1.7311 0.9611 0.9717 0.9627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 110.5741 109.1124 108.59 113.6554 107.6609 107.0697 114.5624 115.9394 111.9949 114.7183 114.6819 106.3099 119.5269 105.4074 106.9801 110.0466 107.2328 124.2168 109.862 103.2249 106.0603 100.3411 105.3295 116.2877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 11 13 5 5 17 11 6 7 9 12 16 6 7 9 12 13 11 19 17 21 13 11 19 17 10 8 5 1 1 10 8 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.4945 169.7851 175.0381 164.2427 178.628 179.0979 177.7218 175.2624 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 -61.1882 71.674 179.0636 -48.0743 56.499 -170.6389 -28.9557 94.7819 105.7464 -130.516 -128.1642 -9.2533 98.2088 -142.8803 17.5791 -111.4423 -107.6875 123.2912 -17.6931 92.215 107.09 -143.0019 67.8842 -41.1383 -155.7458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0210139793 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:.8082,.4429,.2089;-.1604,.5851,1.2015;.6977,1.4662,-.7264;2.0698,.3902,.7781;.5964,-.8525,-.5418;.6194,-1.706,.0106;-.1173,-.8695,-1.2914;-1.0042,2.5025,-.591;-2.7383,1.4066,-1.2456;1.9651,-.7437,2.6008;-1.0511,-.8508,-2.414;-1.8725,-.3287,-2.1979;.7524,-2.8989,.9696;1.4803,-3.4843,.7498;-.6305,-.3966,-3.148;.9858,-2.478,1.8301;-3.0899,.6457,-1.7632;-3.6759,1.011,-2.4272;-1.9356,2.6276,-.3686;-1.9774,2.3657,.5551;1.437,-1.3834,3.0931;.6337,-.8983,3.3021; 0.000000 1.394208 0.000000 1.390725 2.286830 0.000000 1.385047 2.278351 2.303032 0.000000 1.512075 2.382979 2.328225 2.336111 0.000000 2.166289 2.697312 3.257689 2.662111 1.017025 0.000000 2.197675 2.886551 2.537559 3.263931 1.035137 1.713994 0.000000 2.857706 2.757078 1.997153 3.973096 3.717497 4.550757 3.556282 0.000000 3.952492 3.648155 3.475560 5.314731 4.088870 4.747710 3.471616 2.153287 0.000000 2.909921 2.870783 4.190473 2.149111 3.429474 3.073414 4.416026 5.435243 6.445213 0.000000 3.465570 3.990899 3.357804 4.633543 2.493856 3.066121 1.460346 3.817019 3.050823 5.852980 0.000000 3.684340 3.914399 3.463127 4.991540 3.018700 3.603409 2.048173 3.369184 2.160441 6.158512 0.997037 0.000000 3.427711 3.609009 4.683314 3.548248 2.548845 1.536290 3.160190 5.890291 5.969031 2.962450 4.347016 4.850723 0.000000 4.020843 4.410881 5.224878 3.919193 3.062069 2.109456 3.681856 6.619052 6.760121 3.342461 4.832550 5.467053 0.959617 0.000000 3.747448 4.483672 3.331441 4.829623 2.916392 3.640626 1.983491 3.883603 3.363557 6.317164 0.960175 1.565273 5.012885 5.402115 0.000000 3.345433 3.330419 4.709145 3.241700 2.901786 2.010165 3.680754 5.884502 6.198338 2.135660 4.980948 5.386542 0.985903 1.556966 5.632670 0.000000 4.373274 4.168370 4.011760 5.757246 4.162321 4.736667 3.369637 3.028481 0.985109 6.821146 2.611449 1.618726 5.898786 6.652741 3.008770 6.267456 0.000000 5.232522 5.070319 4.714741 6.608537 5.027908 5.636954 4.182097 3.568499 1.559410 7.757651 3.218093 2.258209 6.814385 7.542420 3.431552 7.213181 0.958009 0.000000 3.554612 3.128700 2.900227 4.729092 4.307222 5.045057 4.048156 0.965746 1.704246 5.949701 4.131022 3.477071 6.289566 7.090503 4.309797 6.279896 2.684273 3.143246 0.000000 3.402487 2.624890 3.099615 4.509109 4.264330 4.859946 4.163660 1.509774 2.177530 5.421876 4.474346 3.853564 5.944724 6.798277 4.812261 5.819652 3.093679 3.689799 0.961056 0.000000 3.471264 3.163030 4.822411 2.984193 3.768454 3.205301 4.680112 5.884916 6.636385 0.964709 6.066518 6.329297 2.697066 3.147431 6.648308 1.731120 6.942159 7.896129 6.280654 5.670592 0.000000 3.376016 2.691389 4.671616 3.176962 3.844386 3.389126 4.654534 5.422588 6.112674 1.512777 5.959438 6.070888 3.075151 3.730677 6.591973 2.187715 6.473525 7.419126 5.701587 5.001795 0.961373 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:.4512,-.6253,.6272;.3738,-1.0636,-.6941;-.6701,-1.0356,1.3404;1.6289,-1.0665,1.2074;.4627,.886,.6734;1.2146,1.3496,.1693;-.4432,1.382,.6036;-2.1578,-1.7059,.1889;-3.152,-.1567,-.9283;3.2074,-.9529,-.2466;-1.7344,2.0641,.6098;-2.3705,1.649,-.036;2.444,1.8904,-.5766;3.0478,2.3774,-.0117;-2.1275,1.9569,1.4793;2.9224,1.0744,-.8546;-3.3371,.8061,-1.0238;-4.288,.9107,-.9729;-2.6746,-1.7643,-.6249;-2.0137,-1.9776,-1.2892;3.4708,-.5516,-1.0834;2.8592,-.9345,-1.7187; 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0.000000 1.418277 0.000000 1.380233 2.300520 0.000000 1.397271 2.293816 2.324870 0.000000 1.517632 2.384759 2.340777 2.345310 0.000000 2.144704 2.678156 3.247322 2.605051 1.010645 0.000000 2.169377 2.777991 2.576975 3.270159 1.022477 1.685497 0.000000 3.329118 3.042907 2.544052 4.421835 4.248230 5.035334 4.048761 0.000000 4.016374 3.531604 3.660111 5.379071 4.213367 4.831279 3.580650 2.242600 0.000000 2.753436 2.798833 3.990085 1.874493 3.336491 3.001789 4.274448 5.611282 6.294472 0.000000 3.500023 3.848987 3.514831 4.728413 2.542355 3.064220 1.520161 4.256480 3.103668 5.732568 0.000000 3.723336 3.775482 3.616230 5.068391 3.101413 3.649824 2.135608 3.717399 2.206833 6.036141 0.993444 0.000000 3.417038 3.573549 4.687961 3.460521 2.584094 1.578530 3.161258 6.329539 6.005859 2.936609 4.329899 4.874940 0.000000 4.139733 4.469890 5.357688 4.012325 3.189004 2.216700 3.760235 7.174350 6.849766 3.471391 4.876923 5.536393 0.961937 0.000000 3.990933 4.548547 3.737933 5.164613 3.066089 3.700405 2.111534 4.546779 3.545891 6.368017 0.962285 1.565204 5.038233 5.487443 0.000000 3.357289 3.364144 4.718555 3.124841 2.960041 2.072711 3.699473 6.321430 6.257785 2.132207 4.988564 5.434702 0.987831 1.567208 5.718769 0.000000 4.468336 4.114063 4.173820 5.862500 4.330163 4.896436 3.520878 3.138584 0.987672 6.766290 2.652944 1.663750 6.044014 6.825423 3.048820 6.439344 0.000000 5.182668 4.632558 5.022267 6.556878 5.017524 5.454653 4.220739 3.802610 1.568933 7.270493 3.317202 2.343071 6.430775 7.226907 3.786203 6.821737 0.961061 0.000000 3.447843 2.797708 3.016076 4.610476 4.255424 4.909442 4.003504 0.964379 1.723342 5.528277 4.141384 3.484982 6.066051 6.962009 4.598089 6.057125 2.700555 3.193300 0.000000 2.716026 1.862101 2.628011 3.822070 3.620679 4.174481 3.543845 1.517572 2.200157 4.589337 3.990827 3.489275 5.236540 6.148414 4.575019 5.152169 3.074643 3.560320 0.971715 0.000000 3.476543 3.294802 4.792827 2.785888 3.809436 3.244354 4.686338 6.263215 6.707243 0.972313 6.084101 6.385605 2.694127 3.181339 6.796717 1.731080 7.120890 7.525835 6.055290 5.090690 0.000000 3.743167 3.191046 5.014770 3.248026 4.251428 3.751383 5.030752 6.105589 6.540750 1.538535 6.334575 6.494468 3.251750 3.869510 7.110750 2.323689 7.020777 7.340101 5.796374 4.826231 0.962693 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:.4566,-.6044,.6792;.234,-.9639,-.6746;-.5583,-1.0849,1.4818;1.7283,-1.0367,1.0642;.4497,.9095,.7851;1.1679,1.3717,.2447;-.4612,1.3613,.6771;-2.459,-2.1197,.1445;-3.2249,-.2858,-.8946;3.0078,-.9362,-.302;-1.8014,2.0665,.5453;-2.4653,1.594,-.0228;2.3602,1.9081,-.6399;2.9852,2.5349,-.2634;-2.2425,2.2505,1.3804;2.8761,1.1065,-.8989;-3.5468,.6474,-.861;-3.8901,.8616,-1.7327;-2.431,-1.8101,-.7685;-1.4865,-1.6343,-.9146;3.477,-.5108,-1.0397;3.21,-.998,-1.8259; 1.1381689 0.5431261 0.4682221 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= 2.20D-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 -5.09026789e-01 7.44338673e-01 -3.32046252e-02 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 0.002157763 -0.002177690 -0.003008559 -0.006470695 -0.000380014 0.005346038 -0.003034436 0.005589896 -0.005578281 0.006024475 -0.002443484 0.005286045 -0.001331347 -0.003286265 -0.000511629 0.000095390 0.003443005 -0.001664127 0.002402152 0.000815219 0.002884239 0.005736379 -0.000618649 -0.000719554 -0.000053590 0.002758739 0.000800193 0.002708236 0.004081842 -0.002786925 -0.001225473 -0.001756540 0.000041108 0.000124836 -0.000208253 -0.000948790 -0.001654939 -0.000231951 -0.000484356 0.001749895 -0.003051671 -0.000285369 0.000752041 0.000854388 -0.002892361 0.000931494 -0.000336898 0.002191184 -0.000118156 -0.002423954 0.000378874 -0.003162864 0.001100529 -0.001894689 -0.002684961 -0.000401465 -0.001593476 0.000257865 -0.000355920 0.004181589 -0.000372929 -0.003268308 -0.000386971 -0.002831138 0.002297444 0.001645818 0.006470695 0.002636403 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.549975006561 -783.549975787342 -0.000000780781 -783.549975787026 0.000000000316 -783.549975797784 -0.000000010758 -783.549975798040 -0.000000000256 -783.549975798051 -0.000000000010 -783.549975798 6 7.811813957625e+02 -3.199681116417e+03 9.648864299940e+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) PT21230.900S Fri Sep 30 02:02:34 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 0.871195 -0.394245 -0.361273 -0.369392 -0.923783 0.531900 0.594683 0.287988 0.422439 0.277271 -0.700310 0.461443 -0.683292 0.280509 0.265417 0.405861 -0.708016 0.281759 -0.544167 0.262760 -0.517117 0.258368 -0.00000 -24.65484 -24.65463 -24.64856 -19.17856 -19.15341 -19.15097 -19.14901 -19.13872 -19.13843 -6.87509 -1.21229 -1.16965 -1.16570 -1.07905 -1.04777 -1.04225 -1.03301 -1.03088 -1.01849 -0.60715 -0.60076 -0.56943 -0.56595 -0.55823 -0.55252 -0.54884 -0.53637 -0.51280 -0.50468 -0.46003 -0.44481 -0.43914 -0.43216 -0.41527 -0.41019 -0.40425 -0.40400 -0.39193 -0.38339 -0.37962 -0.37101 -0.35564 -0.34802 -0.34220 -0.33889 -0.33134 -0.01571 0.00084 0.01653 0.03446 0.04220 0.05559 0.07858 0.08473 0.10498 0.10937 0.11696 0.12662 0.13078 0.13865 0.14543 0.15407 0.16006 0.16396 0.17076 0.17745 0.17862 0.18602 0.19236 0.19582 0.20369 0.20915 0.21644 0.22891 0.23775 0.23830 0.25533 0.26267 0.26555 0.27461 0.27780 0.28096 0.28498 0.28913 0.29263 0.30297 0.30858 0.32574 0.33946 0.34348 0.34562 0.35413 0.36797 0.37512 0.37665 0.39971 0.40914 0.44924 0.46209 0.46629 0.48044 0.48829 0.49383 0.50163 0.51381 0.53186 0.53932 0.54535 0.56119 0.57084 0.58002 0.58141 0.60386 0.61359 0.62811 0.64411 0.68684 0.75231 0.91040 0.92542 0.93025 0.93683 0.94476 0.95436 0.96071 0.98296 0.99531 0.99899 1.01816 1.02999 1.03888 1.04824 1.06347 1.07084 1.07885 1.08309 1.10017 1.16375 1.21657 1.23428 1.23696 1.26061 1.26455 1.27729 1.28611 1.29918 1.31283 1.32509 1.33669 1.34930 1.35986 1.37089 1.38373 1.39608 1.41088 1.41258 1.42561 1.43829 1.44553 1.45540 1.47221 1.48842 1.49780 1.50954 1.51414 1.55022 1.56635 1.58409 1.60451 1.61650 1.63965 1.65189 1.70665 1.72318 1.73268 1.76393 1.79073 1.79701 1.87301 1.94105 1.96273 1.98538 2.00018 2.01008 2.01734 2.03121 2.03381 2.11298 2.18569 2.23369 2.24839 2.27937 2.29661 2.30511 2.31726 2.34248 2.37566 2.41802 2.46709 2.50018 2.53471 2.54751 2.58434 2.65619 2.68107 2.69059 2.71439 2.73568 2.79721 2.84049 3.07441 3.08917 3.09635 3.10186 3.10626 3.12790 3.15083 3.16955 3.19232 3.19769 3.22410 3.24626 3.27994 3.28407 3.29294 3.30067 3.33075 3.44588 3.62833 3.65530 3.66064 3.70564 3.73257 3.76300 3.77302 3.79633 3.80576 3.81822 3.82439 3.84229 3.86135 3.86163 3.87320 3.88491 3.89014 3.90032 3.91514 3.95242 3.97812 4.08020 4.24353 4.26764 4.38234 4.63258 4.65644 4.95434 4.96566 4.96987 4.98655 5.00652 5.03722 5.30733 5.36359 5.37077 5.37953 5.40461 5.51256 5.60131 5.61048 5.63302 5.64397 5.65809 5.78090 6.29503 6.34028 6.35385 6.39285 6.43619 6.44567 6.53174 6.60509 6.65843 14.53368 49.84640 49.85886 49.87655 49.89343 49.90985 49.93816 66.82476 66.82843 66.85192 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 0.820481 -0.391474 -0.337719 -0.350984 -0.813035 0.501389 0.566313 0.265384 0.432019 0.289914 -0.703594 0.444471 -0.680610 0.283405 0.273009 0.408482 -0.715658 0.284550 -0.572765 0.296693 -0.561002 0.260731 -0.00000 -1.26687157e-01 9.67313499e-01 -4.28172379e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3220 2.4587 -1.0883 2.7080 -55.5517 -57.7289 -58.3166 0.4817 -2.5002 4.6948 1.6474 -0.5299 -1.1175 0.4817 -2.5002 4.6948 -10.7344 3.5350 -14.3856 16.6621 29.6698 -10.4440 -13.0716 7.0195 13.2979 14.9559 -1858.4545 -668.6967 -314.2486 29.1776 53.8088 29.5609 11.1760 -5.6022 18.4909 -327.4890 -268.3445 -166.8763 -7.0936 -36.1077 -55.7944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5499758 5.819E-9 1.034E-5 -2.5608027,-0.7809851,3.3417878,-2.7387862,-0.4960872,0.157204 C01 [X(B1F3H12O6)] -0.5348029 -0.8742925 -0.29099 -0.000052590 -0.000019269 0.000005426 0.000025146 -0.000000581 -0.000012336 0.000010715 0.000003939 -0.000011173 0.000013689 0.000000538 0.000007079 0.000000690 0.000022857 -0.000000382 -0.000005699 -0.000008472 0.000006892 0.000008253 -0.000005662 0.000014638 0.000001423 -0.000004661 0.000002818 -0.000007507 -0.000006980 -0.000014567 0.000002811 -0.000003878 -0.000000109 -0.000005303 0.000001907 -0.000007558 0.000006110 -0.000006716 0.000000674 0.000001821 0.000002422 -0.000010141 -0.000003583 -0.000001539 0.000006387 -0.000001327 -0.000000162 0.000001044 0.000003046 0.000002529 0.000003943 -0.000002082 0.000015037 0.000012237 0.000004604 -0.000002540 -0.000001413 0.000003477 0.000001382 0.000007876 0.000002827 0.000003650 -0.000005049 -0.000011498 0.000010605 -0.000007701 0.000004977 -0.000004405 0.000001417 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:.8409,.4785,.178;-.2866,.5866,1.0316;.8767,1.5311,-.714;1.9952,.3643,.957;.7177,-.8026,-.6263;.6973,-1.6469,-.0711;.0004,-.806,-1.3549;-1.2089,2.9836,-.6003;-2.7284,1.5123,-1.3459;1.7461,-.6056,2.5417;-1.0397,-.84,-2.463;-1.8307,-.2592,-2.3082;.7036,-2.8462,.9552;1.3033,-3.5855,.8168;-.7045,-.613,-3.3359;.9373,-2.4444,1.8269;-3.0292,.859,-2.0228;-3.9403,.6338,-1.8159;-1.9295,2.4992,-.1807;-1.468,1.8884,.4178;1.4226,-1.3499,3.0772;.7175,-.9845,3.6213; Gaussian 16 GINC-CIBELES2-219 LAMSABHI Optimization 6Agua-BF3 CONF83 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:.8409,.4785,.178;-.2866,.5866,1.0316;.8767,1.5311,-.714;1.9952,.3643,.957;.7177,-.8026,-.6263;.6973,-1.6469,-.0711;.0004,-.806,-1.3549;-1.2089,2.9836,-.6003;-2.7284,1.5123,-1.3459;1.7461,-.6056,2.5417;-1.0397,-.84,-2.463;-1.8307,-.2592,-2.3082;.7036,-2.8462,.9552;1.3033,-3.5855,.8168;-.7045,-.613,-3.3359;.9373,-2.4444,1.8269;-3.0292,.859,-2.0228;-3.9403,.6338,-1.8159;-1.9295,2.4992,-.1807;-1.468,1.8884,.4178;1.4226,-1.3499,3.0772;.7175,-.9845,3.6213; Optimization 6Agua-BF3 CONF83 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/CONF83/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 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 19 17 19 21 12 15 17 14 16 21 18 20 22 1.4183 1.3802 1.3973 1.5176 1.0106 1.0225 1.5785 1.5202 0.9644 0.9877 1.7233 0.9723 0.9934 0.9623 1.6638 0.9619 0.9878 1.7311 0.9611 0.9717 0.9627 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 12 8 8 9 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 9 20 20 16 22 22 110.5741 109.1124 108.59 113.6554 107.6609 107.0697 114.5624 115.9394 111.9949 114.7183 114.6819 106.3099 119.5269 105.4074 106.9801 110.0466 107.2328 124.2168 109.862 103.2249 106.0603 100.3411 105.3295 116.2877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 9 12 16 6 7 9 12 16 13 11 19 17 21 13 11 19 17 21 10 8 5 1 1 10 8 5 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.761 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.4945 169.7851 175.0381 164.2427 178.628 179.0979 177.7218 175.2624 183.3254 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 12 12 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 10 22 10 22 8 20 8 20 -61.1882 71.674 179.0636 -48.0743 56.499 -170.6389 -28.9557 94.7819 105.7464 -130.516 -128.1642 -9.2533 98.2088 -142.8803 17.5791 -111.4423 -107.6875 123.2912 -17.6931 92.215 107.09 -143.0019 67.8842 -41.1383 -155.7458 95.2317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00069 0.00086 0.00186 0.00284 0.00463 0.00506 0.00658 0.00798 0.01042 0.01445 0.01487 0.01578 0.01743 0.01931 0.02021 0.02113 0.02405 0.02675 0.02719 0.02835 0.02903 0.03169 0.03381 0.03641 0.03826 0.04685 0.05026 0.05880 0.06513 0.07075 0.07704 0.08097 0.08307 0.09934 0.10508 0.11348 0.13294 0.14185 0.17888 0.20376 0.23052 0.27801 0.31037 0.34910 0.36859 0.38304 0.40702 0.43639 0.45330 0.45646 0.49336 0.49648 0.53285 0.53852 0.53943 0.54052 0.54366 0.98309 2.19473 Angle between quadratic step and forces= 80.88 degrees. 1 2 0.00109345 0.00000074 0.00000039 0.00000002 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 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2.68016 2.60826 2.64046 2.86791 1.90984 1.93220 2.98299 2.87269 1.82241 1.86643 3.25665 1.83741 1.87734 1.81846 3.14403 1.81780 1.86673 3.27127 1.81614 1.83627 1.81923 1.92988 1.90437 1.89525 1.98366 1.87904 1.86872 1.99949 2.02352 1.95468 2.00221 2.00158 1.85546 2.08614 1.83971 1.86715 1.92067 1.87157 2.16799 1.91745 1.80161 1.85110 1.75128 1.83835 2.02960 3.01525 3.16768 2.96331 3.05499 2.86658 3.11765 3.12585 3.10183 3.05891 3.19963 -1.06793 1.25095 3.12525 -0.83905 0.98609 -2.97821 -0.50537 1.65426 1.84562 -2.27793 -2.23689 -0.16150 1.71407 -2.49373 0.30681 -1.94503 -1.87950 2.15184 -0.30880 1.60945 1.86907 -2.49585 1.18480 -0.71800 -2.71828 1.66211 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00002 0.00010 -0.00011 0.00006 -0.00008 -0.00035 0.00026 -0.00002 -0.00007 0.00047 0.00000 -0.00004 0.00000 0.00038 -0.00001 0.00003 -0.00039 -0.00000 -0.00000 -0.00002 0.00009 -0.00007 0.00006 -0.00006 -0.00003 0.00001 0.00012 -0.00005 0.00007 -0.00028 -0.00015 -0.00003 0.00040 -0.00014 0.00002 0.00022 0.00000 -0.00042 0.00002 0.00003 -0.00001 0.00023 0.00008 0.00024 -0.00015 -0.00025 -0.00011 0.00008 0.00002 -0.00003 -0.00015 -0.00006 0.00014 0.00001 0.00073 0.00092 0.00061 0.00080 0.00070 0.00088 -0.00140 -0.00190 -0.00116 -0.00166 -0.00064 -0.00052 -0.00076 -0.00063 0.00074 0.00092 0.00109 0.00127 0.00018 0.00048 0.00061 0.00092 0.00058 0.00056 0.00015 0.00013 -0.00011 0.00002 0.00010 -0.00011 0.00006 -0.00008 -0.00035 0.00026 -0.00002 -0.00007 0.00047 0.00000 -0.00004 0.00000 0.00038 -0.00001 0.00003 -0.00039 -0.00000 -0.00000 -0.00002 0.00009 -0.00007 0.00006 -0.00006 -0.00003 0.00001 0.00012 -0.00005 0.00007 -0.00028 -0.00015 -0.00003 0.00040 -0.00014 0.00002 0.00022 0.00000 -0.00042 0.00002 0.00003 -0.00001 0.00023 0.00008 0.00024 -0.00015 -0.00025 -0.00011 0.00008 0.00002 -0.00003 -0.00015 -0.00006 0.00014 0.00001 0.00073 0.00092 0.00061 0.00080 0.00070 0.00088 -0.00140 -0.00190 -0.00116 -0.00166 -0.00064 -0.00052 -0.00076 -0.00063 0.00074 0.00092 0.00109 0.00127 0.00018 0.00048 0.00061 0.00092 0.00058 0.00056 0.00015 0.00013 2.68005 2.60828 2.64056 2.86780 1.90990 1.93212 2.98264 2.87294 1.82240 1.86636 3.25712 1.83741 1.87729 1.81846 3.14441 1.81779 1.86676 3.27087 1.81614 1.83627 1.81921 1.92997 1.90430 1.89532 1.98360 1.87901 1.86873 1.99961 2.02347 1.95475 2.00193 2.00143 1.85543 2.08654 1.83956 1.86718 1.92090 1.87157 2.16757 1.91747 1.80164 1.85109 1.75151 1.83843 2.02985 3.01510 3.16742 2.96320 3.05507 2.86660 3.11761 3.12570 3.10177 3.05905 3.19964 -1.06720 1.25187 3.12586 -0.83826 0.98679 -2.97733 -0.50677 1.65236 1.84447 -2.27959 -2.23753 -0.16202 1.71331 -2.49436 0.30755 -1.94411 -1.87841 2.15311 -0.30862 1.60994 1.86969 -2.49494 1.18538 -0.71744 -2.71813 1.66224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000009 0.003653 0.001094 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.048591e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 670.0840315837 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) -0.0207167210 0.000000 1.418277 0.000000 1.380233 2.300520 0.000000 1.397271 2.293816 2.324870 0.000000 1.517632 2.384759 2.340777 2.345310 0.000000 2.144704 2.678156 3.247322 2.605051 1.010645 0.000000 2.169377 2.777991 2.576975 3.270159 1.022477 1.685497 0.000000 3.329118 3.042907 2.544052 4.421835 4.248230 5.035334 4.048761 0.000000 4.016374 3.531604 3.660111 5.379071 4.213367 4.831279 3.580650 2.242600 0.000000 2.753436 2.798833 3.990085 1.874493 3.336491 3.001789 4.274448 5.611282 6.294472 0.000000 3.500023 3.848987 3.514831 4.728413 2.542355 3.064220 1.520161 4.256480 3.103668 5.732568 0.000000 3.723336 3.775482 3.616230 5.068391 3.101413 3.649824 2.135608 3.717399 2.206833 6.036141 0.993444 0.000000 3.417038 3.573549 4.687961 3.460521 2.584094 1.578530 3.161258 6.329539 6.005859 2.936609 4.329899 4.874940 0.000000 4.139733 4.469890 5.357688 4.012325 3.189004 2.216700 3.760235 7.174350 6.849766 3.471391 4.876923 5.536393 0.961937 0.000000 3.990933 4.548547 3.737933 5.164613 3.066089 3.700405 2.111534 4.546779 3.545891 6.368017 0.962285 1.565204 5.038233 5.487443 0.000000 3.357289 3.364144 4.718555 3.124841 2.960041 2.072711 3.699473 6.321430 6.257785 2.132207 4.988564 5.434702 0.987831 1.567208 5.718769 0.000000 4.468336 4.114063 4.173820 5.862500 4.330163 4.896436 3.520878 3.138584 0.987672 6.766290 2.652944 1.663750 6.044014 6.825423 3.048820 6.439344 0.000000 5.182668 4.632558 5.022267 6.556878 5.017524 5.454653 4.220739 3.802610 1.568933 7.270493 3.317202 2.343071 6.430775 7.226907 3.786203 6.821737 0.961061 0.000000 3.447843 2.797708 3.016076 4.610476 4.255424 4.909442 4.003504 0.964379 1.723342 5.528277 4.141384 3.484982 6.066051 6.962009 4.598089 6.057125 2.700555 3.193300 0.000000 2.716026 1.862101 2.628011 3.822070 3.620679 4.174481 3.543845 1.517572 2.200157 4.589337 3.990827 3.489275 5.236540 6.148414 4.575019 5.152169 3.074643 3.560320 0.971715 0.000000 3.476543 3.294802 4.792827 2.785888 3.809436 3.244354 4.686338 6.263215 6.707243 0.972313 6.084101 6.385605 2.694127 3.181339 6.796717 1.731080 7.120890 7.525835 6.055290 5.090690 0.000000 3.743167 3.191046 5.014770 3.248026 4.251428 3.751383 5.030752 6.105589 6.540750 1.538535 6.334575 6.494468 3.251750 3.869510 7.110750 2.323689 7.020777 7.340101 5.796374 4.826231 0.962693 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:.4566,-.6044,.6792;.234,-.9639,-.6746;-.5583,-1.0849,1.4818;1.7283,-1.0367,1.0642;.4497,.9095,.7851;1.1679,1.3717,.2447;-.4612,1.3613,.6771;-2.459,-2.1197,.1445;-3.2249,-.2858,-.8946;3.0078,-.9362,-.302;-1.8014,2.0665,.5453;-2.4653,1.594,-.0228;2.3602,1.9081,-.6399;2.9852,2.5349,-.2634;-2.2425,2.2505,1.3804;2.8761,1.1065,-.8989;-3.5468,.6474,-.861;-3.8901,.8616,-1.7327;-2.431,-1.8101,-.7685;-1.4865,-1.6343,-.9146;3.477,-.5108,-1.0397;3.21,-.998,-1.8259; 1.1381689 0.5431261 0.4682221 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= 2.20D-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 -783.549975798040 -783.549975798 1 7.811813955421e+02 -3.199681126844e+03 9.648864406409e+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= 3.09D+01 8.61D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.57D+00 1.86D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 2.81D-02 2.39D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.04D-04 1.25D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.20D-07 5.39D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.74D-10 1.24D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.20D-13 3.67D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 381 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.954 -0.620 66.208 -0.752 1.021 59.344 79.889 -0.076 75.771 -0.840 0.673 75.662 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3219.800S Fri Sep 30 02:10:08 2022 -24.65484 -24.65463 -24.64856 -19.17856 -19.15341 -19.15097 -19.14901 -19.13872 -19.13843 -6.87509 -1.21229 -1.16965 -1.16570 -1.07905 -1.04777 -1.04225 -1.03301 -1.03088 -1.01849 -0.60715 -0.60077 -0.56943 -0.56595 -0.55823 -0.55252 -0.54884 -0.53637 -0.51280 -0.50468 -0.46003 -0.44481 -0.43914 -0.43216 -0.41527 -0.41019 -0.40425 -0.40400 -0.39193 -0.38339 -0.37962 -0.37101 -0.35564 -0.34802 -0.34220 -0.33889 -0.33134 -0.01571 0.00084 0.01653 0.03446 0.04220 0.05559 0.07858 0.08473 0.10498 0.10937 0.11696 0.12662 0.13078 0.13865 0.14543 0.15407 0.16006 0.16396 0.17076 0.17745 0.17862 0.18602 0.19236 0.19582 0.20369 0.20915 0.21644 0.22891 0.23775 0.23830 0.25533 0.26267 0.26555 0.27461 0.27780 0.28096 0.28498 0.28913 0.29263 0.30297 0.30858 0.32574 0.33946 0.34348 0.34562 0.35413 0.36797 0.37512 0.37665 0.39971 0.40914 0.44924 0.46209 0.46629 0.48044 0.48829 0.49383 0.50163 0.51381 0.53186 0.53932 0.54535 0.56119 0.57084 0.58002 0.58141 0.60386 0.61359 0.62811 0.64411 0.68684 0.75231 0.91040 0.92542 0.93025 0.93683 0.94476 0.95436 0.96071 0.98296 0.99531 0.99899 1.01816 1.02999 1.03888 1.04824 1.06347 1.07084 1.07885 1.08309 1.10017 1.16375 1.21657 1.23428 1.23696 1.26061 1.26455 1.27729 1.28611 1.29918 1.31283 1.32509 1.33669 1.34930 1.35986 1.37089 1.38373 1.39608 1.41088 1.41258 1.42561 1.43829 1.44553 1.45540 1.47221 1.48842 1.49780 1.50954 1.51414 1.55022 1.56635 1.58409 1.60451 1.61650 1.63965 1.65189 1.70665 1.72318 1.73268 1.76393 1.79073 1.79701 1.87301 1.94105 1.96273 1.98538 2.00018 2.01008 2.01734 2.03121 2.03381 2.11298 2.18569 2.23369 2.24839 2.27937 2.29661 2.30511 2.31726 2.34248 2.37566 2.41802 2.46709 2.50018 2.53471 2.54751 2.58434 2.65619 2.68107 2.69059 2.71439 2.73568 2.79721 2.84049 3.07441 3.08917 3.09635 3.10186 3.10626 3.12790 3.15083 3.16955 3.19232 3.19769 3.22410 3.24626 3.27994 3.28407 3.29294 3.30067 3.33075 3.44588 3.62833 3.65530 3.66064 3.70564 3.73257 3.76300 3.77302 3.79633 3.80576 3.81822 3.82439 3.84229 3.86135 3.86163 3.87320 3.88491 3.89014 3.90032 3.91514 3.95242 3.97812 4.08020 4.24353 4.26764 4.38234 4.63258 4.65644 4.95434 4.96566 4.96987 4.98655 5.00652 5.03722 5.30733 5.36359 5.37077 5.37953 5.40461 5.51256 5.60131 5.61048 5.63302 5.64397 5.65809 5.78090 6.29503 6.34028 6.35385 6.39285 6.43619 6.44567 6.53174 6.60509 6.65843 14.53368 49.84640 49.85886 49.87655 49.89343 49.90985 49.93816 66.82476 66.82843 66.85192 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 0.820481 -0.391474 -0.337719 -0.350984 -0.813035 0.501389 0.566313 0.265384 0.432019 0.289914 -0.703594 0.444471 -0.680610 0.283405 0.273009 0.408482 -0.715658 0.284550 -0.572765 0.296693 -0.561002 0.260731 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 0.820481 -0.391474 -0.337719 -0.350984 0.254667 0.013887 0.011276 0.000910 -0.010688 -0.010357 0.00000 -1.26687475e-01 9.67313456e-01 -4.28172377e-01 7.29536155e+01 -6.19752153e-01 6.62083007e+01 -7.51802677e-01 1.02109410e+00 5.93443030e+01 -0.7802 -0.0008 0.0003 0.0007 1.2071 6.5079 26.8941 27.7469 40.7093 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8914 27.7430 40.7067 52.8104 61.3611 74.4257 81.3984 106.4566 162.0489 172.6610 211.4276 220.7999 229.9143 237.3676 252.2823 273.0512 276.4063 303.7703 315.6994 331.2395 348.9597 376.4500 382.6463 405.8638 487.3325 495.1338 509.8608 520.1138 540.4053 545.3194 624.7642 650.1896 737.7827 886.5416 904.5420 934.3819 940.4800 993.6823 1046.1813 1105.3006 1198.5462 1341.6712 1639.0432 1645.5701 1652.1929 1672.0098 1684.7413 1731.8585 2735.4609 2960.2690 3264.4464 3381.8919 3386.9794 3691.4840 3705.6627 3853.2454 3873.2521 3876.8025 3879.0765 3889.8657 5.4207 4.9172 6.1674 5.3253 5.1979 5.1102 7.8467 7.1769 4.1196 6.9899 2.2944 1.7118 1.4294 2.9370 1.3825 4.9649 3.5198 1.2014 5.4907 1.4402 1.6110 1.5302 1.2545 5.6430 3.2571 3.0974 3.2883 1.5138 1.1666 1.4929 1.1292 1.1110 11.7290 1.0673 1.2157 4.3036 1.1614 1.0675 5.1667 3.0196 1.1831 1.2843 1.0829 1.0809 1.0746 1.0805 1.0710 1.0639 1.0983 1.0655 1.0667 1.0640 1.0639 1.0559 1.0561 1.0703 1.0661 1.0713 1.0673 1.0671 0.0023 0.0022 0.0060 0.0088 0.0115 0.0167 0.0306 0.0479 0.0637 0.1228 0.0604 0.0492 0.0445 0.0975 0.0518 0.2181 0.1584 0.0653 0.3224 0.0931 0.1156 0.1278 0.1082 0.5477 0.4558 0.4474 0.5036 0.2413 0.2007 0.2616 0.2597 0.2767 3.7616 0.4943 0.5861 2.2138 0.6052 0.6210 3.3318 2.1735 1.0013 1.3621 1.7141 1.7246 1.7284 1.7798 1.7911 1.8800 4.8421 5.5012 6.6976 7.1701 7.1907 8.4779 8.5445 9.3630 9.4229 9.4865 9.4623 9.5136 2.9702 0.6841 1.4831 5.4129 4.4133 3.3289 2.0566 1.6561 28.5841 2.0305 2.4805 84.6199 71.9396 3.5193 122.6573 34.8171 6.7971 102.2367 41.9412 159.4234 96.7330 65.5800 10.7603 95.3562 19.6622 6.0547 26.0055 2.7684 113.6152 44.7412 204.7109 214.7008 5.7259 193.0226 159.3333 245.9568 104.2044 86.8829 388.6604 276.7317 269.0633 98.2279 83.8828 57.6234 35.4757 118.2803 20.2028 49.0635 2837.3513 1291.5029 1124.5980 496.5106 1209.7515 337.7048 278.7646 85.0035 80.5145 113.9626 65.9933 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Gaussian 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:.8409,.4785,.178;-.2866,.5866,1.0316;.8767,1.5311,-.714;1.9952,.3643,.957;.7177,-.8026,-.6263;.6973,-1.6469,-.0711;.0004,-.806,-1.3549;-1.2089,2.9836,-.6003;-2.7284,1.5123,-1.3459;1.7461,-.6056,2.5417;-1.0397,-.84,-2.463;-1.8307,-.2592,-2.3082;.7036,-2.8462,.9552;1.3033,-3.5855,.8168;-.7045,-.613,-3.3359;.9373,-2.4444,1.8269;-3.0292,.859,-2.0228;-3.9403,.6338,-1.8159;-1.9295,2.4992,-.1807;-1.468,1.8884,.4178;1.4226,-1.3499,3.0772;.7175,-.9845,3.6213; 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 CONF83 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 46 670.0840315837 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) -0.0207167210 0.000000 1.418277 0.000000 1.380233 2.300520 0.000000 1.397271 2.293816 2.324870 0.000000 1.517632 2.384759 2.340777 2.345310 0.000000 2.144704 2.678156 3.247322 2.605051 1.010645 0.000000 2.169377 2.777991 2.576975 3.270159 1.022477 1.685497 0.000000 3.329118 3.042907 2.544052 4.421835 4.248230 5.035334 4.048761 0.000000 4.016374 3.531604 3.660111 5.379071 4.213367 4.831279 3.580650 2.242600 0.000000 2.753436 2.798833 3.990085 1.874493 3.336491 3.001789 4.274448 5.611282 6.294472 0.000000 3.500023 3.848987 3.514831 4.728413 2.542355 3.064220 1.520161 4.256480 3.103668 5.732568 0.000000 3.723336 3.775482 3.616230 5.068391 3.101413 3.649824 2.135608 3.717399 2.206833 6.036141 0.993444 0.000000 3.417038 3.573549 4.687961 3.460521 2.584094 1.578530 3.161258 6.329539 6.005859 2.936609 4.329899 4.874940 0.000000 4.139733 4.469890 5.357688 4.012325 3.189004 2.216700 3.760235 7.174350 6.849766 3.471391 4.876923 5.536393 0.961937 0.000000 3.990933 4.548547 3.737933 5.164613 3.066089 3.700405 2.111534 4.546779 3.545891 6.368017 0.962285 1.565204 5.038233 5.487443 0.000000 3.357289 3.364144 4.718555 3.124841 2.960041 2.072711 3.699473 6.321430 6.257785 2.132207 4.988564 5.434702 0.987831 1.567208 5.718769 0.000000 4.468336 4.114063 4.173820 5.862500 4.330163 4.896436 3.520878 3.138584 0.987672 6.766290 2.652944 1.663750 6.044014 6.825423 3.048820 6.439344 0.000000 5.182668 4.632558 5.022267 6.556878 5.017524 5.454653 4.220739 3.802610 1.568933 7.270493 3.317202 2.343071 6.430775 7.226907 3.786203 6.821737 0.961061 0.000000 3.447843 2.797708 3.016076 4.610476 4.255424 4.909442 4.003504 0.964379 1.723342 5.528277 4.141384 3.484982 6.066051 6.962009 4.598089 6.057125 2.700555 3.193300 0.000000 2.716026 1.862101 2.628011 3.822070 3.620679 4.174481 3.543845 1.517572 2.200157 4.589337 3.990827 3.489275 5.236540 6.148414 4.575019 5.152169 3.074643 3.560320 0.971715 0.000000 3.476543 3.294802 4.792827 2.785888 3.809436 3.244354 4.686338 6.263215 6.707243 0.972313 6.084101 6.385605 2.694127 3.181339 6.796717 1.731080 7.120890 7.525835 6.055290 5.090690 0.000000 3.743167 3.191046 5.014770 3.248026 4.251428 3.751383 5.030752 6.105589 6.540750 1.538535 6.334575 6.494468 3.251750 3.869510 7.110750 2.323689 7.020777 7.340101 5.796374 4.826231 0.962693 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:.4566,-.6044,.6792;.234,-.9639,-.6746;-.5583,-1.0849,1.4818;1.7283,-1.0367,1.0642;.4497,.9095,.7851;1.1679,1.3717,.2447;-.4612,1.3613,.6771;-2.459,-2.1197,.1445;-3.2249,-.2858,-.8946;3.0078,-.9362,-.302;-1.8014,2.0665,.5453;-2.4653,1.594,-.0228;2.3602,1.9081,-.6399;2.9852,2.5349,-.2634;-2.2425,2.2505,1.3804;2.8761,1.1065,-.8989;-3.5468,.6474,-.861;-3.8901,.8616,-1.7327;-2.431,-1.8101,-.7685;-1.4865,-1.6343,-.9146;3.477,-.5108,-1.0397;3.21,-.998,-1.8259; 1.1381689 0.5431261 0.4682221 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= 2.20D-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 -783.549975798037 -783.549975798 1 7.811813959386e+02 -3.199681126947e+03 9.648864403479e+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. PT44.400S Fri Sep 30 02:10:14 2022 -24.65484 -24.65463 -24.64856 -19.17856 -19.15341 -19.15097 -19.14901 -19.13872 -19.13843 -6.87509 -1.21229 -1.16965 -1.16570 -1.07905 -1.04777 -1.04225 -1.03301 -1.03088 -1.01849 -0.60715 -0.60076 -0.56943 -0.56595 -0.55823 -0.55252 -0.54884 -0.53637 -0.51280 -0.50468 -0.46003 -0.44481 -0.43914 -0.43216 -0.41527 -0.41019 -0.40425 -0.40400 -0.39193 -0.38339 -0.37962 -0.37101 -0.35564 -0.34802 -0.34220 -0.33889 -0.33134 -0.01571 0.00084 0.01653 0.03446 0.04220 0.05559 0.07858 0.08473 0.10498 0.10937 0.11696 0.12662 0.13078 0.13865 0.14543 0.15407 0.16006 0.16396 0.17076 0.17745 0.17862 0.18602 0.19236 0.19582 0.20369 0.20915 0.21644 0.22891 0.23775 0.23830 0.25533 0.26267 0.26555 0.27461 0.27780 0.28096 0.28498 0.28913 0.29263 0.30297 0.30858 0.32574 0.33946 0.34348 0.34562 0.35413 0.36797 0.37512 0.37665 0.39971 0.40914 0.44924 0.46209 0.46629 0.48044 0.48829 0.49383 0.50163 0.51381 0.53186 0.53932 0.54535 0.56119 0.57084 0.58002 0.58141 0.60386 0.61359 0.62811 0.64411 0.68684 0.75231 0.91040 0.92542 0.93025 0.93683 0.94476 0.95436 0.96071 0.98296 0.99531 0.99899 1.01816 1.02999 1.03888 1.04824 1.06347 1.07084 1.07885 1.08309 1.10017 1.16375 1.21657 1.23428 1.23696 1.26061 1.26455 1.27729 1.28611 1.29918 1.31283 1.32509 1.33669 1.34930 1.35986 1.37089 1.38373 1.39608 1.41088 1.41258 1.42561 1.43829 1.44553 1.45540 1.47221 1.48842 1.49780 1.50954 1.51414 1.55022 1.56635 1.58409 1.60451 1.61650 1.63965 1.65189 1.70665 1.72318 1.73268 1.76393 1.79073 1.79701 1.87301 1.94105 1.96273 1.98538 2.00018 2.01008 2.01734 2.03121 2.03381 2.11298 2.18569 2.23369 2.24839 2.27937 2.29661 2.30511 2.31726 2.34248 2.37566 2.41802 2.46709 2.50018 2.53471 2.54751 2.58434 2.65619 2.68107 2.69059 2.71439 2.73568 2.79721 2.84049 3.07441 3.08917 3.09635 3.10186 3.10626 3.12790 3.15083 3.16955 3.19232 3.19769 3.22410 3.24626 3.27994 3.28407 3.29294 3.30067 3.33075 3.44588 3.62833 3.65530 3.66064 3.70564 3.73257 3.76300 3.77302 3.79633 3.80576 3.81822 3.82439 3.84229 3.86135 3.86163 3.87320 3.88491 3.89014 3.90032 3.91514 3.95242 3.97812 4.08020 4.24353 4.26764 4.38234 4.63258 4.65644 4.95434 4.96566 4.96987 4.98655 5.00652 5.03722 5.30733 5.36359 5.37077 5.37953 5.40461 5.51256 5.60131 5.61048 5.63302 5.64397 5.65809 5.78090 6.29503 6.34028 6.35385 6.39285 6.43619 6.44567 6.53175 6.60509 6.65843 14.53368 49.84640 49.85886 49.87655 49.89343 49.90985 49.93816 66.82476 66.82843 66.85192 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 0.820481 -0.391474 -0.337719 -0.350984 -0.813035 0.501389 0.566313 0.265384 0.432019 0.289914 -0.703594 0.444471 -0.680610 0.283405 0.273009 0.408482 -0.715658 0.284550 -0.572766 0.296693 -0.561002 0.260731 -0.00000 -0.3220 2.4587 -1.0883 2.7080 -55.5517 -57.7289 -58.3166 0.4817 -2.5002 4.6948 1.6474 -0.5299 -1.1175 0.4817 -2.5002 4.6948 -10.7344 3.5350 -14.3856 16.6621 29.6698 -10.4440 -13.0716 7.0195 13.2979 14.9559 -1858.4544 -668.6967 -314.2486 29.1776 53.8088 29.5609 11.1760 -5.6022 18.4909 -327.4890 -268.3445 -166.8763 -7.0936 -36.1077 -55.7944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF83 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5499758 RMSD=1.589e-09 Dipole=-0.5348031,-0.8742925,-0.29099 Quadrupole=-2.5608043,-0.7809842,3.3417885,-2.7387857,-0.4960876,0.1572035 PG=C01 [X(B1F3H12O6)] 0 0.8409212818 0.4784704661 0.1780315468 0 -0.2865552025 0.5866134582 1.0316190716 0 0.8767118865 1.5311289738 -0.7139737676 0 1.9952396245 0.3642530368 0.957049184 0 0.7177251877 -0.8025952217 -0.6262704725 0 0.6973375393 -1.6468679002 -0.0711205482 0 0.0004212244 -0.8059867474 -1.3549150631 0 -1.2088922787 2.9835546192 -0.6003274364 0 -2.7283794145 1.5123355771 -1.3459345715 0 1.7461265478 -0.6056349192 2.5416579843 0 -1.0397399606 -0.8399980462 -2.462975369 0 -1.830730784 -0.2592154566 -2.3081955383 0 0.703589232 -2.8461740751 0.9552244668 0 1.3032709056 -3.5854643181 0.8168246441 0 -0.7044772071 -0.6129994147 -3.3359377872 0 0.9372759967 -2.4444325642 1.8268922691 0 -3.0291805737 0.8589618586 -2.0227783148 0 -3.940296627 0.6337511566 -1.8159316959 0 -1.9295485092 2.4992251028 -0.180675995 0 -1.4680380543 1.8884392856 0.4178041747 0 1.4226226977 -1.3499354627 3.0771526688 0 0.7175264189 -0.984478271 3.6212648045 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:.8409,.4785,.178;-.2866,.5866,1.0316;.8767,1.5311,-.714;1.9952,.3643,.957;.7177,-.8026,-.6263;.6973,-1.6469,-.0711;.0004,-.806,-1.3549;-1.2089,2.9836,-.6003;-2.7284,1.5123,-1.3459;1.7461,-.6056,2.5417;-1.0397,-.84,-2.463;-1.8307,-.2592,-2.3082;.7036,-2.8462,.9552;1.3033,-3.5855,.8168;-.7045,-.613,-3.3359;.9373,-2.4444,1.8269;-3.0292,.859,-2.0228;-3.9403,.6338,-1.8159;-1.9295,2.4992,-.1807;-1.468,1.8884,.4178;1.4226,-1.3499,3.0772;.7175,-.9845,3.6213; 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 CONF83 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 46 670.0840315837 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) -0.0207167210 0.000000 1.418277 0.000000 1.380233 2.300520 0.000000 1.397271 2.293816 2.324870 0.000000 1.517632 2.384759 2.340777 2.345310 0.000000 2.144704 2.678156 3.247322 2.605051 1.010645 0.000000 2.169377 2.777991 2.576975 3.270159 1.022477 1.685497 0.000000 3.329118 3.042907 2.544052 4.421835 4.248230 5.035334 4.048761 0.000000 4.016374 3.531604 3.660111 5.379071 4.213367 4.831279 3.580650 2.242600 0.000000 2.753436 2.798833 3.990085 1.874493 3.336491 3.001789 4.274448 5.611282 6.294472 0.000000 3.500023 3.848987 3.514831 4.728413 2.542355 3.064220 1.520161 4.256480 3.103668 5.732568 0.000000 3.723336 3.775482 3.616230 5.068391 3.101413 3.649824 2.135608 3.717399 2.206833 6.036141 0.993444 0.000000 3.417038 3.573549 4.687961 3.460521 2.584094 1.578530 3.161258 6.329539 6.005859 2.936609 4.329899 4.874940 0.000000 4.139733 4.469890 5.357688 4.012325 3.189004 2.216700 3.760235 7.174350 6.849766 3.471391 4.876923 5.536393 0.961937 0.000000 3.990933 4.548547 3.737933 5.164613 3.066089 3.700405 2.111534 4.546779 3.545891 6.368017 0.962285 1.565204 5.038233 5.487443 0.000000 3.357289 3.364144 4.718555 3.124841 2.960041 2.072711 3.699473 6.321430 6.257785 2.132207 4.988564 5.434702 0.987831 1.567208 5.718769 0.000000 4.468336 4.114063 4.173820 5.862500 4.330163 4.896436 3.520878 3.138584 0.987672 6.766290 2.652944 1.663750 6.044014 6.825423 3.048820 6.439344 0.000000 5.182668 4.632558 5.022267 6.556878 5.017524 5.454653 4.220739 3.802610 1.568933 7.270493 3.317202 2.343071 6.430775 7.226907 3.786203 6.821737 0.961061 0.000000 3.447843 2.797708 3.016076 4.610476 4.255424 4.909442 4.003504 0.964379 1.723342 5.528277 4.141384 3.484982 6.066051 6.962009 4.598089 6.057125 2.700555 3.193300 0.000000 2.716026 1.862101 2.628011 3.822070 3.620679 4.174481 3.543845 1.517572 2.200157 4.589337 3.990827 3.489275 5.236540 6.148414 4.575019 5.152169 3.074643 3.560320 0.971715 0.000000 3.476543 3.294802 4.792827 2.785888 3.809436 3.244354 4.686338 6.263215 6.707243 0.972313 6.084101 6.385605 2.694127 3.181339 6.796717 1.731080 7.120890 7.525835 6.055290 5.090690 0.000000 3.743167 3.191046 5.014770 3.248026 4.251428 3.751383 5.030752 6.105589 6.540750 1.538535 6.334575 6.494468 3.251750 3.869510 7.110750 2.323689 7.020777 7.340101 5.796374 4.826231 0.962693 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:.4566,-.6044,.6792;.234,-.9639,-.6746;-.5583,-1.0849,1.4818;1.7283,-1.0367,1.0642;.4497,.9095,.7851;1.1679,1.3717,.2447;-.4612,1.3613,.6771;-2.459,-2.1197,.1445;-3.2249,-.2858,-.8946;3.0078,-.9362,-.302;-1.8014,2.0665,.5453;-2.4653,1.594,-.0228;2.3602,1.9081,-.6399;2.9852,2.5349,-.2634;-2.2425,2.2505,1.3804;2.8761,1.1065,-.8989;-3.5468,.6474,-.861;-3.8901,.8616,-1.7327;-2.431,-1.8101,-.7685;-1.4865,-1.6343,-.9146;3.477,-.5108,-1.0397;3.21,-.998,-1.8259; 1.1381689 0.5431261 0.4682221 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= 2.20D-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 -783.549975798037 -783.549975798 1 7.811813959386e+02 -3.199681126947e+03 9.648864403479e+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 7.7636 159.70 0.0363 0.000 46 47 0.62521 46 48 0.26763 46 49 0.12548 -783.264668086 2 Singlet-A 7.9243 156.46 0.0615 0.000 44 47 0.24946 44 48 -0.15376 45 47 0.55649 45 48 0.25757 3 Singlet-A 7.9440 156.07 0.0680 0.000 44 47 0.55637 44 48 -0.28165 45 47 -0.24913 45 48 -0.14509 4 Singlet-A 8.1019 153.03 0.0464 0.000 42 48 -0.21043 43 47 0.63426 43 49 -0.12047 5 Singlet-A 8.2545 150.20 0.0530 0.000 42 47 0.57464 42 49 -0.12182 43 48 -0.33645 43 51 0.10354 6 Singlet-A 8.4018 147.57 0.0096 0.000 46 47 -0.30007 46 48 0.61673 46 49 0.11173 7 Singlet-A 8.6026 144.12 0.0094 0.000 45 47 -0.34332 45 48 0.57503 46 50 -0.11066 8 Singlet-A 8.6851 142.76 0.0029 0.000 43 47 -0.11107 44 47 0.33693 44 48 0.58572 44 49 -0.10875 9 Singlet-A 8.7353 141.93 0.0018 0.000 45 48 -0.12499 46 48 -0.17944 46 49 0.62234 46 51 0.15062 10 Singlet-A 8.7654 141.45 0.0047 0.000 41 47 0.48517 42 47 0.28050 43 48 0.37958 11 Singlet-A 8.8723 139.74 0.0047 0.000 41 47 0.48462 42 47 -0.18290 42 48 0.14352 43 47 0.12437 43 48 -0.40259 12 Singlet-A 8.9055 139.22 0.0029 0.000 41 47 -0.10937 42 47 0.15576 42 48 0.28576 43 47 0.15856 43 48 0.14236 44 49 0.28384 44 51 -0.13007 45 48 -0.11791 45 49 0.33096 45 50 0.11508 45 51 0.10329 46 50 -0.18685 13 Singlet-A 8.9362 138.74 0.0007 0.000 42 48 -0.26723 43 47 -0.13039 44 49 -0.31420 44 51 0.11148 45 48 -0.15220 45 49 0.34756 45 50 0.11614 45 51 0.11735 46 50 -0.23428 46 52 0.10086 14 Singlet-A 9.0128 137.56 0.0037 0.000 42 48 -0.42523 43 47 -0.10572 43 48 -0.13347 43 49 -0.16405 44 48 0.13535 44 49 0.44865 44 51 -0.14215 15 Singlet-A 9.0934 136.34 0.0005 0.000 40 47 0.49989 45 49 0.27792 45 50 -0.13890 46 50 0.31924 46 52 -0.10171 16 Singlet-A 9.0952 136.32 0.0092 0.000 39 47 0.10008 40 47 0.46982 45 49 -0.35324 45 50 0.12194 46 50 -0.28303 46 52 0.10230 17 Singlet-A 9.1568 135.40 0.0026 0.000 39 47 -0.28666 42 48 -0.22754 42 51 -0.11556 43 49 0.52573 45 50 0.14009 18 Singlet-A 9.1695 135.21 0.0020 0.000 39 47 0.51802 39 48 0.16710 41 48 -0.10250 42 48 -0.12513 43 49 0.30272 45 50 -0.17701 19 Singlet-A 9.2343 134.27 0.0040 0.000 39 47 0.18938 45 50 0.48757 45 52 -0.18291 46 49 0.14188 46 50 0.35834 20 Singlet-A 9.2928 133.42 0.0088 0.000 42 47 0.10601 42 49 0.58651 43 48 -0.12332 43 51 -0.25915 PT2837.200S Fri Sep 30 02:16:41 2022 -24.65484 -24.65463 -24.64856 -19.17856 -19.15341 -19.15097 -19.14901 -19.13872 -19.13843 -6.87509 -1.21229 -1.16965 -1.16570 -1.07905 -1.04777 -1.04225 -1.03301 -1.03088 -1.01849 -0.60715 -0.60076 -0.56943 -0.56595 -0.55823 -0.55252 -0.54884 -0.53637 -0.51280 -0.50468 -0.46003 -0.44481 -0.43914 -0.43216 -0.41527 -0.41019 -0.40425 -0.40400 -0.39193 -0.38339 -0.37962 -0.37101 -0.35564 -0.34802 -0.34220 -0.33889 -0.33134 -0.01571 0.00084 0.01653 0.03446 0.04220 0.05559 0.07858 0.08473 0.10498 0.10937 0.11696 0.12662 0.13078 0.13865 0.14543 0.15407 0.16006 0.16396 0.17076 0.17745 0.17862 0.18602 0.19236 0.19582 0.20369 0.20915 0.21644 0.22891 0.23775 0.23830 0.25533 0.26267 0.26555 0.27461 0.27780 0.28096 0.28498 0.28913 0.29263 0.30297 0.30858 0.32574 0.33946 0.34348 0.34562 0.35413 0.36797 0.37512 0.37665 0.39971 0.40914 0.44924 0.46209 0.46629 0.48044 0.48829 0.49383 0.50163 0.51381 0.53186 0.53932 0.54535 0.56119 0.57084 0.58002 0.58141 0.60386 0.61359 0.62811 0.64411 0.68684 0.75231 0.91040 0.92542 0.93025 0.93683 0.94476 0.95436 0.96071 0.98296 0.99531 0.99899 1.01816 1.02999 1.03888 1.04824 1.06347 1.07084 1.07885 1.08309 1.10017 1.16375 1.21657 1.23428 1.23696 1.26061 1.26455 1.27729 1.28611 1.29918 1.31283 1.32509 1.33669 1.34930 1.35986 1.37089 1.38373 1.39608 1.41088 1.41258 1.42561 1.43829 1.44553 1.45540 1.47221 1.48842 1.49780 1.50954 1.51414 1.55022 1.56635 1.58409 1.60451 1.61650 1.63965 1.65189 1.70665 1.72318 1.73268 1.76393 1.79073 1.79701 1.87301 1.94105 1.96273 1.98538 2.00018 2.01008 2.01734 2.03121 2.03381 2.11298 2.18569 2.23369 2.24839 2.27937 2.29661 2.30511 2.31726 2.34248 2.37566 2.41802 2.46709 2.50018 2.53471 2.54751 2.58434 2.65619 2.68107 2.69059 2.71439 2.73568 2.79721 2.84049 3.07441 3.08917 3.09635 3.10186 3.10626 3.12790 3.15083 3.16955 3.19232 3.19769 3.22410 3.24626 3.27994 3.28407 3.29294 3.30067 3.33075 3.44588 3.62833 3.65530 3.66064 3.70564 3.73257 3.76300 3.77302 3.79633 3.80576 3.81822 3.82439 3.84229 3.86135 3.86163 3.87320 3.88491 3.89014 3.90032 3.91514 3.95242 3.97812 4.08020 4.24353 4.26764 4.38234 4.63258 4.65644 4.95434 4.96566 4.96987 4.98655 5.00652 5.03722 5.30733 5.36359 5.37077 5.37953 5.40461 5.51256 5.60131 5.61048 5.63302 5.64397 5.65809 5.78090 6.29503 6.34028 6.35385 6.39285 6.43619 6.44567 6.53175 6.60509 6.65843 14.53368 49.84640 49.85886 49.87655 49.89343 49.90985 49.93816 66.82476 66.82843 66.85192 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 0.820481 -0.391474 -0.337719 -0.350984 -0.813035 0.501389 0.566313 0.265384 0.432019 0.289914 -0.703594 0.444471 -0.680610 0.283405 0.273009 0.408482 -0.715658 0.284550 -0.572766 0.296693 -0.561002 0.260731 -0.00000 -0.3220 2.4587 -1.0883 2.7080 -55.5517 -57.7289 -58.3166 0.4817 -2.5002 4.6948 1.6474 -0.5299 -1.1175 0.4817 -2.5002 4.6948 -10.7344 3.5350 -14.3856 16.6621 29.6698 -10.4440 -13.0716 7.0195 13.2979 14.9559 -1858.4544 -668.6967 -314.2486 29.1776 53.8088 29.5609 11.1760 -5.6022 18.4909 -327.4890 -268.3445 -166.8763 -7.0936 -36.1077 -55.7944 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF83 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5499758 RMSD=1.589e-09 PG=C01 [X(B1F3H12O6)] 0 0.8409212818 0.4784704661 0.1780315468 0 -0.2865552025 0.5866134582 1.0316190716 0 0.8767118865 1.5311289738 -0.7139737676 0 1.9952396245 0.3642530368 0.957049184 0 0.7177251877 -0.8025952217 -0.6262704725 0 0.6973375393 -1.6468679002 -0.0711205482 0 0.0004212244 -0.8059867474 -1.3549150631 0 -1.2088922787 2.9835546192 -0.6003274364 0 -2.7283794145 1.5123355771 -1.3459345715 0 1.7461265478 -0.6056349192 2.5416579843 0 -1.0397399606 -0.8399980462 -2.462975369 0 -1.830730784 -0.2592154566 -2.3081955383 0 0.703589232 -2.8461740751 0.9552244668 0 1.3032709056 -3.5854643181 0.8168246441 0 -0.7044772071 -0.6129994147 -3.3359377872 0 0.9372759967 -2.4444325642 1.8268922691 0 -3.0291805737 0.8589618586 -2.0227783148 0 -3.940296627 0.6337511566 -1.8159316959 0 -1.9295485092 2.4992251028 -0.180675995 0 -1.4680380543 1.8884392856 0.4178041747 0 1.4226226977 -1.3499354627 3.0771526688 0 0.7175264189 -0.984478271 3.6212648045 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:.8409,.4785,.178;-.2866,.5866,1.0316;.8767,1.5311,-.714;1.9952,.3643,.957;.7177,-.8026,-.6263;.6973,-1.6469,-.0711;.0004,-.806,-1.3549;-1.2089,2.9836,-.6003;-2.7284,1.5123,-1.3459;1.7461,-.6056,2.5417;-1.0397,-.84,-2.463;-1.8307,-.2592,-2.3082;.7036,-2.8462,.9552;1.3033,-3.5855,.8168;-.7045,-.613,-3.3359;.9373,-2.4444,1.8269;-3.0292,.859,-2.0228;-3.9403,.6338,-1.8159;-1.9295,2.4992,-.1807;-1.468,1.8884,.4178;1.4226,-1.3499,3.0772;.7175,-.9845,3.6213; 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 CONF83 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 46 670.0840315837 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) -0.0207167210 0.000000 1.418277 0.000000 1.380233 2.300520 0.000000 1.397271 2.293816 2.324870 0.000000 1.517632 2.384759 2.340777 2.345310 0.000000 2.144704 2.678156 3.247322 2.605051 1.010645 0.000000 2.169377 2.777991 2.576975 3.270159 1.022477 1.685497 0.000000 3.329118 3.042907 2.544052 4.421835 4.248230 5.035334 4.048761 0.000000 4.016374 3.531604 3.660111 5.379071 4.213367 4.831279 3.580650 2.242600 0.000000 2.753436 2.798833 3.990085 1.874493 3.336491 3.001789 4.274448 5.611282 6.294472 0.000000 3.500023 3.848987 3.514831 4.728413 2.542355 3.064220 1.520161 4.256480 3.103668 5.732568 0.000000 3.723336 3.775482 3.616230 5.068391 3.101413 3.649824 2.135608 3.717399 2.206833 6.036141 0.993444 0.000000 3.417038 3.573549 4.687961 3.460521 2.584094 1.578530 3.161258 6.329539 6.005859 2.936609 4.329899 4.874940 0.000000 4.139733 4.469890 5.357688 4.012325 3.189004 2.216700 3.760235 7.174350 6.849766 3.471391 4.876923 5.536393 0.961937 0.000000 3.990933 4.548547 3.737933 5.164613 3.066089 3.700405 2.111534 4.546779 3.545891 6.368017 0.962285 1.565204 5.038233 5.487443 0.000000 3.357289 3.364144 4.718555 3.124841 2.960041 2.072711 3.699473 6.321430 6.257785 2.132207 4.988564 5.434702 0.987831 1.567208 5.718769 0.000000 4.468336 4.114063 4.173820 5.862500 4.330163 4.896436 3.520878 3.138584 0.987672 6.766290 2.652944 1.663750 6.044014 6.825423 3.048820 6.439344 0.000000 5.182668 4.632558 5.022267 6.556878 5.017524 5.454653 4.220739 3.802610 1.568933 7.270493 3.317202 2.343071 6.430775 7.226907 3.786203 6.821737 0.961061 0.000000 3.447843 2.797708 3.016076 4.610476 4.255424 4.909442 4.003504 0.964379 1.723342 5.528277 4.141384 3.484982 6.066051 6.962009 4.598089 6.057125 2.700555 3.193300 0.000000 2.716026 1.862101 2.628011 3.822070 3.620679 4.174481 3.543845 1.517572 2.200157 4.589337 3.990827 3.489275 5.236540 6.148414 4.575019 5.152169 3.074643 3.560320 0.971715 0.000000 3.476543 3.294802 4.792827 2.785888 3.809436 3.244354 4.686338 6.263215 6.707243 0.972313 6.084101 6.385605 2.694127 3.181339 6.796717 1.731080 7.120890 7.525835 6.055290 5.090690 0.000000 3.743167 3.191046 5.014770 3.248026 4.251428 3.751383 5.030752 6.105589 6.540750 1.538535 6.334575 6.494468 3.251750 3.869510 7.110750 2.323689 7.020777 7.340101 5.796374 4.826231 0.962693 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:.4566,-.6044,.6792;.234,-.9639,-.6746;-.5583,-1.0849,1.4818;1.7283,-1.0367,1.0642;.4497,.9095,.7851;1.1679,1.3717,.2447;-.4612,1.3613,.6771;-2.459,-2.1197,.1445;-3.2249,-.2858,-.8946;3.0078,-.9362,-.302;-1.8014,2.0665,.5453;-2.4653,1.594,-.0228;2.3602,1.9081,-.6399;2.9852,2.5349,-.2634;-2.2425,2.2505,1.3804;2.8761,1.1065,-.8989;-3.5468,.6474,-.861;-3.8901,.8616,-1.7327;-2.431,-1.8101,-.7685;-1.4865,-1.6343,-.9146;3.477,-.5108,-1.0397;3.21,-.998,-1.8259; 1.1381689 0.5431261 0.4682221 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= 4.50D-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= 552 552 552 552 552 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.554822280323 -783.592066747625 -0.037244467302 -783.592258438973 -0.000191691348 -783.592525921678 -0.000267482705 -783.592541635146 -0.000015713467 -783.592542724916 -0.000001089771 -783.592542788816 -0.000000063900 -783.592542800624 -0.000000011809 -783.592542800669 -0.000000000045 -783.592542800767 -0.000000000097 -783.592542801 10 7.810583831894e+02 -3.199886990271e+03 9.651727494180e+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. PT1357.600S Fri Sep 30 02:19:42 2022 -24.65180 -24.65055 -24.64492 -19.17536 -19.15248 -19.14994 -19.14777 -19.13750 -19.13672 -6.86303 -1.20662 -1.16486 -1.16060 -1.07556 -1.04545 -1.03985 -1.03037 -1.02824 -1.01590 -0.60347 -0.59600 -0.56693 -0.56370 -0.55553 -0.55005 -0.54531 -0.53204 -0.50833 -0.50035 -0.45848 -0.44349 -0.43714 -0.42987 -0.41326 -0.40874 -0.40261 -0.40217 -0.38994 -0.38221 -0.37729 -0.36943 -0.35515 -0.34750 -0.34175 -0.33818 -0.33048 -0.01547 0.00071 0.01603 0.03404 0.04095 0.05468 0.07800 0.08313 0.10327 0.10759 0.11408 0.12503 0.13035 0.13714 0.14377 0.15197 0.15734 0.16186 0.16755 0.17512 0.17610 0.18344 0.18929 0.19213 0.20049 0.20622 0.21136 0.22228 0.22983 0.23167 0.24698 0.25261 0.25901 0.26085 0.27110 0.27381 0.27617 0.28273 0.28757 0.29073 0.30234 0.31534 0.32452 0.32928 0.33614 0.34237 0.35222 0.36944 0.37200 0.38122 0.39155 0.41122 0.41874 0.41965 0.44202 0.45064 0.46086 0.46930 0.47247 0.48613 0.49586 0.51310 0.52350 0.53005 0.53739 0.54493 0.55108 0.56123 0.56766 0.57787 0.59087 0.61109 0.62010 0.62581 0.64507 0.65331 0.65834 0.66575 0.68401 0.68969 0.70989 0.71207 0.72010 0.75053 0.76119 0.77849 0.77961 0.79102 0.80942 0.81360 0.82806 0.84016 0.84171 0.85145 0.86536 0.88213 0.88554 0.91335 0.92045 0.93303 0.94008 0.94238 0.95191 0.96771 0.97565 0.98966 1.00638 1.00944 1.02304 1.02935 1.03976 1.04651 1.05245 1.05750 1.06970 1.08728 1.09319 1.10453 1.10744 1.11345 1.13908 1.14244 1.14805 1.15319 1.15765 1.16854 1.18698 1.19390 1.20647 1.21450 1.22107 1.23196 1.25072 1.25548 1.26902 1.27374 1.29814 1.30699 1.30980 1.32528 1.33349 1.33666 1.34737 1.36231 1.37194 1.38050 1.39009 1.40003 1.41633 1.42021 1.43169 1.44376 1.44682 1.46989 1.48212 1.49058 1.50728 1.51405 1.52936 1.53520 1.54282 1.56102 1.56598 1.57425 1.59088 1.60092 1.61127 1.62677 1.65453 1.66368 1.67191 1.68889 1.70993 1.72339 1.73937 1.74426 1.75859 1.78438 1.80738 1.82754 1.84052 1.88043 1.90349 1.94842 1.97485 2.00485 2.03405 2.08492 2.13563 2.17603 2.18366 2.20550 2.22929 2.23178 2.23906 2.27395 2.28352 2.34987 2.37812 2.50334 2.56238 2.59943 2.63730 2.66185 2.68021 2.71244 2.72597 2.75303 2.76258 2.77123 2.78363 2.80345 2.81414 2.81974 2.86783 2.89980 2.97494 3.04133 3.09107 3.11702 3.13154 3.16032 3.17807 3.18230 3.20534 3.22816 3.23989 3.26906 3.28726 3.31465 3.32328 3.34654 3.36615 3.36964 3.38127 3.39064 3.40071 3.41278 3.42068 3.45137 3.45976 3.46929 3.47830 3.49560 3.51711 3.53820 3.56417 3.61040 3.62828 3.65704 3.70009 3.75488 3.75617 3.79199 3.80317 3.82477 3.94984 3.98973 4.00322 4.00929 4.01647 4.04139 4.13046 4.16085 4.16537 4.17340 4.20131 4.22118 4.25121 4.27462 4.28557 4.29441 4.31487 4.33201 4.37819 4.60244 4.61030 4.61679 4.62695 4.63872 4.64882 4.66392 4.67505 4.70229 4.71671 4.72946 4.73599 4.74768 4.76843 4.79056 4.80475 4.82147 4.83608 4.83886 4.84939 4.90270 4.91835 4.93010 4.94427 4.97634 4.97679 5.00087 5.04364 5.06000 5.07097 5.07229 5.09024 5.10558 5.11104 5.13625 5.14227 5.15691 5.17360 5.17911 5.19173 5.22828 5.23082 5.24182 5.26811 5.27583 5.27908 5.28588 5.29703 5.35512 5.37446 5.38067 5.40526 5.41227 5.42746 5.43809 5.45648 5.46164 5.49234 5.50111 5.51964 5.55159 5.56366 5.56976 5.59059 5.59465 5.60121 5.61050 5.65933 5.67901 5.70759 5.72446 5.73501 5.75411 5.77176 5.77769 5.79578 5.82463 5.87586 5.93654 6.08965 6.42392 6.46177 6.49089 6.51475 6.53610 6.59934 6.64471 6.64908 6.65192 6.66876 6.70092 6.71958 6.74795 6.76050 6.76271 6.80445 6.87128 6.89934 6.91922 6.93715 6.94190 6.94794 6.95670 6.98470 7.00643 7.01055 7.03259 7.03686 7.06009 7.08111 7.09334 7.13618 7.19116 7.24338 7.33304 7.36999 7.43900 7.44204 7.47664 7.64357 8.02218 8.05400 14.35679 14.36023 14.36791 14.37964 14.38099 14.38419 14.39592 14.40305 14.40885 14.41785 14.42919 14.43265 14.44187 14.44753 14.44960 14.46449 14.47614 14.59918 14.64466 14.65048 14.65682 14.65879 14.66210 14.79263 14.93931 15.02851 15.03106 15.04758 15.06580 15.09035 16.02216 19.33035 19.34988 19.36139 19.36763 19.38532 19.38958 19.41502 19.43109 19.45352 19.47600 19.49677 19.53976 19.60246 19.60385 19.61799 49.98925 49.99181 50.00256 50.01719 50.02368 50.09373 66.99069 67.06167 67.08010 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 1.097757 -0.408098 -0.339594 -0.392574 -1.109046 0.561583 0.655582 0.251208 0.463595 0.312565 -0.724934 0.487550 -0.693212 0.239748 0.234168 0.447368 -0.708626 0.236879 -0.585619 0.309021 -0.565782 0.230462 -0.00000 -0.3033 2.5288 -1.0982 2.7736 -54.6996 -57.2482 -57.8950 0.5539 -2.4890 4.5284 1.9146 -0.6339 -1.2807 0.5539 -2.4890 4.5284 -9.7482 4.3161 -13.8878 15.5200 28.8274 -10.6710 -12.5056 6.6443 12.6399 14.1323 -1831.3220 -665.0060 -313.1165 28.1972 50.3740 30.4178 10.3787 -5.5331 18.1086 -327.1543 -268.0516 -165.4136 -6.4178 -34.2130 -54.2004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-219 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF83 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5925428 RMSD=1.959e-09 Dipole=-0.5367607,-0.902323,-0.2974203 Quadrupole=-2.5297216,-0.7163459,3.2460675,-2.7674498,-0.3498672,0.0193841 PG=C01 [X(B1F3H12O6)] 0 0.8409212818 0.4784704661 0.1780315468 0 -0.2865552025 0.5866134582 1.0316190716 0 0.8767118865 1.5311289738 -0.7139737676 0 1.9952396245 0.3642530368 0.957049184 0 0.7177251877 -0.8025952217 -0.6262704725 0 0.6973375393 -1.6468679002 -0.0711205482 0 0.0004212244 -0.8059867474 -1.3549150631 0 -1.2088922787 2.9835546192 -0.6003274364 0 -2.7283794145 1.5123355771 -1.3459345715 0 1.7461265478 -0.6056349192 2.5416579843 0 -1.0397399606 -0.8399980462 -2.462975369 0 -1.830730784 -0.2592154566 -2.3081955383 0 0.703589232 -2.8461740751 0.9552244668 0 1.3032709056 -3.5854643181 0.8168246441 0 -0.7044772071 -0.6129994147 -3.3359377872 0 0.9372759967 -2.4444325642 1.8268922691 0 -3.0291805737 0.8589618586 -2.0227783148 0 -3.940296627 0.6337511566 -1.8159316959 0 -1.9295485092 2.4992251028 -0.180675995 0 -1.4680380543 1.8884392856 0.4178041747 0 1.4226226977 -1.3499354627 3.0771526688 0 0.7175264189 -0.984478271 3.6212648045