Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF113 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7815,1.5728,1.2506;1.5178,.922,1.5802;.9877,1.8437,.2618;2.2841,-.3826,2.8811;1.9658,-1.9831,.2606;1.9589,-1.4764,-.5737;-1.4243,.296,1.1963;-.0938,1.0511,1.2336;1.0293,-2.1242,.4517;-1.7495,.1933,2.0976;2.5373,-.061,2.0084;2.3749,-.8229,1.3915;-1.406,2.2149,-1.9461;-1.8537,2.6704,-1.2259;-1.5209,1.2792,-1.7334;1.2107,2.1814,-1.1396;1.509,1.3357,-1.5317;.294,2.2935,-1.483;1.7299,-.3977,-2.0394;.8185,-.6134,-2.2671;2.2372,-.5955,-2.8342;-1.6944,-.8672,.372;-1.3366,-.5466,-.9537;-.9326,-1.9933,.7646;-3.0452,-1.2195,.4157; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071856/Gau-4151.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071856/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF11 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF113 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 19 8 10 22 12 14 15 18 17 18 19 20 21 23 24 25 1.0365 1.0458 1.0191 1.4795 1.4586 0.9638 0.9761 0.9661 1.671 1.8342 1.5304 0.9637 1.451 0.9937 0.9626 0.9664 1.7637 0.9787 0.9853 1.8197 0.9638 0.9634 1.4102 1.4151 1.3967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 6 6 6 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 18 18 17 18 18 17 20 21 20 21 21 23 24 25 24 25 25 108.8656 107.1037 106.6344 103.7696 102.6979 101.8226 108.8563 124.8404 112.522 107.6225 102.5378 105.2691 103.7856 103.3428 95.7364 103.3833 102.6481 104.0227 110.6357 100.0911 118.2143 99.4555 119.3182 104.8958 107.7315 112.3436 111.3748 107.7679 109.3955 108.1382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 5 16 13 1 1 5 1 5 16 13 2 3 6 8 12 17 18 2 3 6 8 12 17 18 11 16 19 7 11 19 16 11 16 19 7 11 19 16 19 5 1 5 3 2 7 19 5 1 5 3 2 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.8117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.0763 173.081 181.0565 173.1141 172.264 170.5873 181.9483 176.9679 184.8697 180.7471 178.5832 168.5024 175.2008 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 9 12 12 12 8 8 8 10 10 10 14 14 15 15 3 3 3 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 19 19 19 19 19 19 22 22 22 22 22 22 16 16 16 16 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 17 20 21 17 20 21 23 24 25 23 24 25 3 17 3 17 6 20 21 6 20 21 75.5512 -61.9016 -167.8258 54.7214 -173.57 -63.2827 -59.5184 50.7689 39.6792 147.2047 -74.9507 32.5749 50.0849 161.4902 -56.3169 55.0884 84.7247 -18.3042 -131.4464 -19.286 -122.315 124.5429 -51.7646 66.7779 -171.7347 172.5982 -68.8593 52.628 42.3282 147.6472 -62.3706 42.9484 -11.748 90.999 -156.4663 -115.9323 -13.1854 99.3494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 808.2271351720 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.53D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 31 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00218 0.00267 0.00380 0.00529 0.00677 0.00956 0.01184 0.01328 0.01782 0.01990 0.02014 0.02145 0.02576 0.02866 0.03120 0.03423 0.03710 0.04060 0.04586 0.04672 0.04798 0.05240 0.05773 0.06036 0.06360 0.06781 0.06914 0.07358 0.07831 0.08229 0.08402 0.08812 0.09174 0.09640 0.10068 0.10648 0.11723 0.12007 0.12365 0.13182 0.13895 0.14514 0.15074 0.16235 0.18289 0.23078 0.25457 0.26527 0.31691 0.39503 0.40406 0.41534 0.43860 0.44643 0.46032 0.48871 0.50425 0.51424 0.53065 0.54161 0.54671 0.54738 0.54919 0.55062 0.55338 0.57774 1.17125 3.29369 -7.85595684e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.93831 1.95367 1.92610 2.90195 2.86536 1.82529 1.84868 1.83697 3.25981 3.51273 2.94040 1.82344 2.72760 1.87341 1.82464 1.83620 3.43705 1.85352 1.85812 3.46584 1.83771 1.82512 2.71749 2.70051 2.66147 1.88845 1.88597 1.87049 1.79796 1.78151 1.78005 1.93054 2.12549 1.95725 1.93466 1.79059 1.85013 1.83021 1.91928 1.66337 1.77562 1.76890 1.80674 1.98954 1.64290 2.08606 1.67050 2.09025 1.84483 1.87465 1.96307 1.96326 1.87912 1.89624 1.88482 3.08481 3.11293 2.93820 3.16938 2.97434 2.96136 2.91236 3.13370 3.08624 3.35406 3.15901 3.14683 2.87933 2.99650 1.28380 -1.08370 -2.96236 0.95333 3.08226 -1.23317 -1.19764 0.77013 0.79096 2.64319 -1.22474 0.62749 0.95763 2.97012 -0.87966 1.13282 1.60865 -0.06281 -1.95327 -0.18453 -1.85599 2.53673 -0.89084 1.17368 -2.97653 3.04725 -1.17142 0.96155 0.90198 2.69217 -0.94729 0.84289 -0.41963 1.22975 3.13632 -2.19831 -0.54893 1.35764 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00002 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 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -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 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00006 -0.00006 -0.00000 -0.00000 0.00000 0.00032 -0.00014 -0.00011 -0.00000 -0.00012 -0.00004 -0.00000 -0.00000 0.00011 0.00002 -0.00001 -0.00020 -0.00000 0.00000 0.00001 0.00004 0.00005 -0.00002 0.00004 0.00005 0.00002 -0.00033 -0.00018 0.00004 -0.00002 0.00009 0.00007 0.00026 0.00001 -0.00000 0.00013 0.00023 -0.00013 -0.00016 -0.00001 0.00072 0.00011 -0.00034 -0.00016 -0.00032 0.00002 0.00004 0.00005 0.00001 -0.00003 -0.00002 -0.00006 0.00007 -0.00014 -0.00025 -0.00005 -0.00012 -0.00023 0.00008 -0.00001 0.00007 -0.00009 -0.00009 0.00007 0.00025 -0.00034 0.00027 0.00014 0.00029 0.00016 -0.00056 -0.00038 -0.00047 -0.00029 0.00012 0.00003 0.00008 -0.00000 0.00007 0.00028 0.00018 0.00038 -0.00029 -0.00018 -0.00023 -0.00006 0.00005 0.00000 0.00013 0.00015 0.00012 -0.00002 0.00000 -0.00003 0.00018 0.00001 0.00007 -0.00010 -0.00007 0.00004 -0.00007 0.00011 0.00022 0.00012 -0.00000 0.00000 0.00005 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00025 -0.00018 -0.00020 -0.00001 0.00001 0.00004 0.00000 0.00000 -0.00021 0.00003 0.00003 -0.00015 0.00001 0.00001 -0.00004 0.00007 -0.00003 -0.00009 -0.00007 -0.00005 -0.00002 -0.00010 -0.00003 -0.00019 0.00016 0.00014 0.00002 0.00005 -0.00002 0.00001 -0.00003 -0.00019 -0.00001 0.00013 -0.00005 0.00006 0.00011 -0.00005 -0.00002 -0.00003 -0.00004 -0.00001 -0.00001 0.00001 -0.00003 0.00004 -0.00000 -0.00000 -0.00002 0.00002 -0.00007 0.00013 0.00006 0.00009 -0.00012 -0.00002 -0.00015 -0.00006 -0.00007 -0.00008 0.00015 0.00015 0.00002 -0.00003 -0.00016 0.00002 0.00005 -0.00010 -0.00007 -0.00019 -0.00022 -0.00004 -0.00006 -0.00003 0.00002 0.00001 0.00006 0.00004 -0.00001 -0.00006 0.00007 0.00002 -0.00004 -0.00002 -0.00007 -0.00007 -0.00005 -0.00010 -0.00011 0.00017 0.00019 0.00022 0.00025 0.00001 0.00012 0.00003 -0.00011 -0.00000 -0.00009 0.00002 0.00004 0.00007 -0.00007 -0.00004 0.00000 0.00002 0.00001 0.00006 -0.00033 -0.00031 -0.00001 -0.00012 -0.00000 0.00000 0.00000 -0.00011 0.00005 0.00002 -0.00035 0.00001 0.00001 -0.00003 0.00011 0.00002 -0.00011 -0.00003 0.00001 0.00001 -0.00043 -0.00021 -0.00016 0.00014 0.00023 0.00009 0.00030 -0.00001 0.00000 0.00010 0.00004 -0.00014 -0.00003 -0.00006 0.00079 0.00023 -0.00040 -0.00018 -0.00036 -0.00002 0.00003 0.00003 0.00003 -0.00006 0.00002 -0.00006 0.00006 -0.00015 -0.00024 -0.00012 0.00001 -0.00017 0.00017 -0.00013 0.00005 -0.00024 -0.00015 -0.00000 0.00017 -0.00019 0.00042 0.00016 0.00027 0.00000 -0.00054 -0.00033 -0.00058 -0.00036 -0.00008 -0.00018 0.00005 -0.00006 0.00004 0.00030 0.00019 0.00044 -0.00025 -0.00018 -0.00029 0.00001 0.00007 -0.00003 0.00011 0.00008 0.00005 -0.00007 -0.00010 -0.00014 0.00034 0.00020 0.00029 0.00015 -0.00006 0.00016 -0.00003 0.00000 0.00022 0.00002 1.93833 1.95370 1.92618 2.90188 2.86532 1.82529 1.84870 1.83698 3.25988 3.51241 2.94009 1.82343 2.72749 1.87341 1.82464 1.83620 3.43694 1.85357 1.85814 3.46549 1.83772 1.82513 2.71746 2.70062 2.66150 1.88833 1.88595 1.87049 1.79796 1.78108 1.77984 1.93039 2.12563 1.95747 1.93475 1.79089 1.85012 1.83022 1.91938 1.66341 1.77548 1.76886 1.80669 1.99033 1.64313 2.08567 1.67032 2.08989 1.84481 1.87469 1.96311 1.96328 1.87906 1.89626 1.88476 3.08488 3.11277 2.93796 3.16926 2.97435 2.96119 2.91253 3.13357 3.08629 3.35382 3.15886 3.14683 2.87950 2.99631 1.28422 -1.08354 -2.96209 0.95333 3.08172 -1.23349 -1.19821 0.76977 0.79089 2.64301 -1.22469 0.62743 0.95768 2.97042 -0.87947 1.13327 1.60840 -0.06299 -1.95357 -0.18452 -1.85591 2.53670 -0.89072 1.17376 -2.97648 3.04717 -1.17153 0.96142 0.90233 2.69236 -0.94700 0.84303 -0.41969 1.22991 3.13629 -2.19831 -0.54871 1.35766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000009 0.001596 0.000416 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.927830e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 19 8 10 22 12 14 15 18 17 18 19 20 21 23 24 25 1.0257 1.0338 1.0192 1.5356 1.5163 0.9659 0.9783 0.9721 1.725 1.8589 1.556 0.9649 1.4434 0.9914 0.9656 0.9717 1.8188 0.9808 0.9833 1.834 0.9725 0.9658 1.438 1.429 1.4084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 6 6 6 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 18 18 17 18 18 17 20 21 20 21 21 23 24 25 24 25 25 108.2 108.0584 107.1711 103.0153 102.0729 101.9893 110.6119 121.7818 112.142 110.8478 102.5931 106.0048 104.8636 109.9668 95.3041 101.7353 101.3503 103.5188 113.9923 94.1312 119.5227 95.7128 119.7624 105.7011 107.4098 112.4758 112.4863 107.6657 108.6463 107.9921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 5 16 13 1 1 5 1 5 16 2 3 6 8 12 17 18 2 3 6 8 12 17 11 16 19 7 11 19 16 11 16 19 7 11 19 19 5 1 5 3 2 7 19 5 1 5 3 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.7467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.3575 168.3466 181.5922 170.4171 169.6736 166.866 179.5478 176.8285 192.1733 180.9979 180.3002 164.9735 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 9 12 12 12 8 8 8 10 10 10 14 14 15 15 3 3 3 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 19 19 19 19 19 19 22 22 22 22 22 22 16 16 16 16 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 17 20 21 17 20 21 23 24 25 23 24 25 3 17 3 17 6 20 21 6 20 73.556 -62.0912 -169.7307 54.622 176.6003 -70.6552 -68.6195 44.1249 45.3189 151.4439 -70.1724 35.9526 54.8684 170.1754 -50.401 64.9061 92.1689 -3.5988 -111.9143 -10.5726 -106.3402 145.3442 -51.0411 67.2469 -170.5425 174.5943 -67.1177 55.093 51.6799 154.2497 -54.2759 48.2939 -24.0432 70.4597 179.6979 -125.9542 -31.4512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0257206478 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7815,1.5727,1.2506;1.5178,.922,1.5802;.9877,1.8437,.2618;2.2841,-.3826,2.8811;1.9658,-1.9831,.2606;1.9589,-1.4764,-.5737;-1.4243,.296,1.1963;-.0938,1.0511,1.2336;1.0294,-2.1243,.4517;-1.7495,.1933,2.0976;2.5373,-.061,2.0084;2.3749,-.8229,1.3915;-1.406,2.2149,-1.9461;-1.8537,2.6704,-1.2259;-1.5209,1.2792,-1.7334;1.2107,2.1814,-1.1396;1.509,1.3357,-1.5317;.294,2.2935,-1.483;1.7299,-.3977,-2.0394;.8186,-.6134,-2.2671;2.2372,-.5955,-2.8342;-1.6944,-.8672,.3721;-1.3366,-.5466,-.9537;-.9326,-1.9933,.7646;-3.0452,-1.2195,.4157; 0.000000 1.036486 0.000000 1.045781 1.693795 0.000000 2.956325 1.995362 3.673980 0.000000 3.876394 3.222035 3.949838 3.086972 0.000000 3.743207 3.253666 3.558753 3.638330 0.976125 0.000000 2.549256 3.032404 3.014390 4.129332 4.190749 4.209529 0.000000 1.019058 1.653501 1.655985 3.228636 3.794096 3.724043 1.530354 0.000000 3.790428 3.285085 3.972744 3.241813 0.966129 1.528122 3.525937 3.457735 0.000000 3.004427 3.387396 3.685993 4.149221 4.681315 4.865791 0.963653 2.055204 3.975168 0.000000 2.515238 1.479549 3.013362 0.963825 2.660025 3.000894 4.059721 2.959698 2.992351 4.295305 0.000000 2.880577 1.953143 3.211146 1.555890 1.671022 2.112395 3.965322 3.103414 2.094578 4.306046 0.993676 0.000000 3.926334 4.759742 3.277513 6.607983 5.819084 5.179951 3.681985 3.631374 5.523460 4.533863 6.030574 5.887509 0.000000 3.779184 4.722144 3.312117 6.581039 6.201109 5.670783 3.418997 3.430582 5.840849 4.146404 6.099424 6.077432 0.962586 0.000000 3.780356 4.510136 3.254551 6.207495 5.174539 4.587739 3.091803 3.300298 4.781442 3.988475 5.680359 5.418570 0.966353 1.517802 0.000000 2.503523 3.012954 1.458641 4.887975 4.457997 3.776212 3.994305 2.934532 4.593890 4.816114 4.086406 4.097268 2.738367 3.104377 2.937313 0.000000 2.885547 3.139304 1.935546 4.798538 3.799428 3.004745 4.138511 3.208892 4.016907 5.009477 3.942207 3.735573 3.072779 3.630805 3.037094 0.978695 0.000000 2.868765 3.572455 1.930773 5.492530 4.911712 4.220375 3.757879 3.012359 4.878629 4.626868 4.771476 4.722846 1.763696 2.195627 2.094080 0.985318 1.547908 0.000000 3.950459 3.858537 3.297035 4.951593 2.803413 1.834217 4.571652 4.017203 3.110849 5.437869 4.141296 3.516803 4.082721 4.787253 3.670622 2.780482 1.819748 3.100711 0.000000 4.141804 4.200982 3.530049 5.357667 3.095414 2.216480 4.225210 3.982242 3.117543 5.127976 4.641062 3.981387 3.612627 4.359896 3.056120 3.039055 2.194693 3.056189 0.963811 0.000000 4.848294 4.723097 4.134786 5.719431 3.402508 2.442025 5.517834 4.969163 3.820129 6.390539 4.881309 4.234081 4.686200 5.476210 4.341633 3.411262 2.440626 3.734781 0.963439 1.527923 0.000000 3.585430 3.870320 3.815089 4.728485 3.828134 3.822552 1.450978 2.642810 3.000870 2.026111 4.608140 4.195273 3.867327 3.885081 3.011702 4.474220 4.328850 4.169586 4.214421 3.652994 5.080499 0.000000 3.719807 4.089699 3.548715 5.276604 3.800592 3.445223 2.310885 2.980274 3.172128 3.166758 4.900790 4.399096 2.935146 3.269624 1.993829 3.736991 3.460447 3.317419 3.256462 2.524721 4.038691 1.410155 0.000000 3.986348 3.894719 4.320064 4.173859 2.941896 3.227783 2.380944 3.192530 1.991031 2.688017 4.161855 3.564039 5.027962 5.153712 4.158769 5.064335 4.724037 4.993311 4.182927 3.763171 4.995253 1.415075 2.282293 0.000000 4.810150 5.173366 5.066689 5.931321 5.071265 5.107449 2.352312 3.812601 4.173988 2.550187 5.919768 5.521534 4.478810 4.387021 3.631236 5.665488 5.573369 5.205468 5.431827 4.742729 6.233414 1.396703 2.290733 2.276794 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.097,.3685,-1.8578;-1.7427,-.4064,-1.6191;-1.2968,1.1806,-1.23;-2.3643,-2.2993,-1.7285;-1.6954,-1.8647,1.2536;-1.7265,-.9485,1.589;1.274,-.3914,-1.3105;-.1542,.0525,-1.635;-.7579,-2.0116,1.0726;1.5703,-1.008,-1.9892;-2.6231,-1.5251,-1.2161;-2.3221,-1.7129,-.288;1.1116,3.0636,-.0481;1.4541,3.0033,-.9457;1.3543,2.2164,.3484;-1.5046,2.3018,-.3203;-1.6564,1.8676,.5435;-.6003,2.6846,-.2395;-1.5949,.8259,2.0344;-.6524,.882,2.2279;-2.0312,1.1273,2.8387;1.7501,-.7502,.0124;1.4083,.2986,.8909;1.147,-1.9345,.4984;3.1349,-.9315,.0231; 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0.000000 1.025708 0.000000 1.033837 1.668324 0.000000 3.056649 2.084931 3.728285 0.000000 3.911772 3.269038 4.010776 3.176235 0.000000 3.781419 3.294477 3.628277 3.704104 0.978280 0.000000 2.574912 3.069008 3.037576 4.392211 4.196807 4.209085 0.000000 1.019250 1.655022 1.652232 3.402733 3.807960 3.736643 1.555993 0.000000 3.780023 3.291657 3.991523 3.378644 0.972082 1.526536 3.492675 3.428967 0.000000 3.054018 3.442711 3.726265 4.437184 4.653809 4.839019 0.964922 2.099831 3.899265 0.000000 2.560345 1.535647 3.021194 0.965900 2.707576 3.022381 4.181282 3.032710 3.044239 4.434948 0.000000 2.925500 2.001214 3.257306 1.563266 1.725018 2.153751 4.052812 3.157995 2.148789 4.381571 0.991365 0.000000 3.908644 4.739893 3.287684 6.726473 5.867854 5.237897 3.631078 3.600971 5.536334 4.493272 6.058971 5.949947 0.000000 3.940439 4.880033 3.480820 6.891675 6.405238 5.872033 3.553530 3.594219 6.008729 4.289178 6.312090 6.313221 0.965557 0.000000 3.641898 4.385846 3.167186 6.248337 5.176925 4.613447 2.911049 3.138966 4.746961 3.808748 5.627676 5.409683 0.971673 1.535507 0.000000 2.548967 3.036977 1.516283 4.954343 4.556587 3.877520 4.055580 2.982103 4.663406 4.896023 4.105384 4.173644 2.779030 3.257841 2.942555 0.000000 2.900149 3.153341 1.966250 4.861258 3.886808 3.097020 4.130512 3.203628 4.065924 5.014988 3.958895 3.809333 3.059876 3.730330 3.006622 0.980841 0.000000 2.893128 3.586607 1.962854 5.595602 5.030307 4.343856 3.820996 3.052873 4.971715 4.703336 4.807726 4.817950 1.818807 2.332324 2.139848 0.983276 1.542655 0.000000 3.850931 3.795642 3.245142 4.975414 2.809696 1.858857 4.321648 3.837547 3.020656 5.187186 4.128723 3.544822 3.929762 4.735847 3.489426 2.783422 1.834042 3.070528 0.000000 3.747580 3.846759 3.241183 5.140938 2.957605 2.159052 3.655403 3.487293 2.844582 4.544040 4.385708 3.786565 3.391027 4.176283 2.780779 2.950612 2.159744 2.961400 0.972473 0.000000 4.792876 4.745853 4.123996 5.848363 3.441505 2.481429 5.162237 4.774934 3.702721 6.042606 4.995424 4.368371 4.355285 5.245838 3.981133 3.422778 2.460713 3.634161 0.965814 1.544942 0.000000 3.559212 3.855672 3.784016 4.957763 3.772280 3.740289 1.443386 2.621115 2.933841 2.016012 4.673925 4.235124 3.792846 3.988638 2.862343 4.465546 4.241503 4.188684 3.849900 3.019564 4.542072 0.000000 3.651396 4.029617 3.467208 5.433665 3.767216 3.368150 2.322366 2.933115 3.159300 3.182631 4.905897 4.415694 2.844423 3.345276 1.897490 3.650225 3.292240 3.275701 2.828981 1.891450 3.391521 1.438035 0.000000 3.953265 3.871160 4.283522 4.385812 2.824304 3.085358 2.388017 3.167633 1.865397 2.676399 4.207431 3.569272 4.978248 5.283294 4.054113 5.052723 4.642868 5.018527 3.836428 3.183323 4.509265 1.429047 2.314598 0.000000 4.823552 5.195110 5.061237 6.213376 4.989554 4.994607 2.371056 3.832406 4.083976 2.581381 6.020453 5.574434 4.379536 4.450966 3.468824 5.660033 5.472116 5.221709 5.019715 4.104127 5.577318 1.408391 2.312272 2.295452 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1408,.687,-1.7499;-1.9039,.044,-1.5125;-1.1591,1.4722,-1.0777;-3.1262,-1.6362,-1.6851;-1.9006,-1.713,1.2442;-1.7409,-.8405,1.6568;1.1123,-.5152,-1.4205;-.2588,.1946,-1.6135;-1.0172,-1.973,.9329;1.2634,-1.159,-2.1233;-3.0372,-.8943,-1.0729;-2.6856,-1.2772,-.2288;1.6579,2.7829,-.003;2.0189,2.88,-.8932;1.7211,1.8325,.1893;-1.1137,2.5849,-.0486;-1.2141,2.0856,.7896;-.1595,2.822,-.0621;-1.0176,.8143,2.0969;-.1111,.5622,1.8512;-.9722,1.0826,3.0236;1.5397,-1.0059,-.1321;1.3892,.0703,.8097;.7428,-2.0993,.3278;2.8862,-1.4189,-.1326; 0.7005371 0.6027172 0.4689088 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -1.64606517e+00 5.45321889e-01 -3.50309188e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000872243 0.001266539 0.000049817 -0.001841704 0.002138874 -0.001293585 0.000349988 -0.000894341 0.002970159 0.000183865 -0.000772180 0.002871869 0.002573482 -0.001666881 0.000481725 0.000555167 0.001385835 -0.002838940 -0.000234128 0.001713225 0.001482792 -0.000479107 -0.000296959 -0.000154273 -0.005187344 -0.000726978 0.001199328 -0.000787234 -0.000783191 0.000637616 0.002748656 0.000195176 0.000609487 0.000172693 -0.000630643 -0.000707947 0.001330941 0.001534061 -0.002543149 -0.002216610 0.002521172 0.002285561 -0.000475487 -0.005487178 0.001236302 0.000970447 0.002243652 -0.001738317 0.001033942 -0.001660300 -0.000692372 -0.000121642 0.000439883 -0.000673882 0.001003386 0.000978783 0.002683270 -0.004868122 -0.000755554 -0.000342475 0.002363139 -0.000428172 -0.002250365 0.002448727 0.006106381 0.002922347 0.003755940 0.003819990 -0.010168841 0.006633762 -0.007136406 0.003425418 -0.010785003 -0.003104788 0.000548454 0.010785003 0.002897451 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075996921624 -860.075997211529 -0.000000289905 -860.075997205421 0.000000006109 -860.075997218883 -0.000000013463 -860.075997218954 -0.000000000071 -860.075997219 5 8.572846434320e+02 -3.666035378644e+03 1.135064082850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT14373.700S Tue Apr 25 07:02:32 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.772020 0.528538 0.515903 0.324927 -0.656543 0.357827 -0.850932 0.535448 0.306182 0.331752 -0.744864 0.432499 -0.594728 0.294466 0.304381 -0.766723 0.380042 0.414465 -0.625562 0.315269 0.352083 1.027842 -0.483906 -0.469538 -0.456807 -0.00000 -24.65477 -24.64533 -24.63991 -19.17201 -19.14106 -19.13501 -19.13271 -19.12890 -19.12624 -19.12311 -6.85868 -1.20114 -1.16073 -1.15296 -1.07658 -1.03287 -1.02677 -1.02226 -1.01333 -1.00884 -1.00637 -0.58417 -0.57417 -0.56798 -0.55060 -0.54372 -0.54183 -0.53763 -0.53145 -0.51909 -0.50205 -0.49826 -0.44274 -0.43193 -0.42733 -0.42621 -0.41774 -0.41139 -0.40571 -0.40368 -0.39557 -0.38825 -0.38562 -0.37175 -0.36442 -0.34014 -0.33438 -0.33366 -0.32751 -0.32548 -0.32305 -0.00617 0.02232 0.02354 0.02970 0.06448 0.07098 0.07828 0.09047 0.09929 0.11520 0.12704 0.13408 0.13771 0.13888 0.14341 0.14933 0.15523 0.16473 0.17364 0.17594 0.18052 0.18930 0.19213 0.20072 0.20575 0.22090 0.22308 0.22888 0.23897 0.23961 0.24446 0.24748 0.25505 0.25837 0.26093 0.26608 0.27414 0.27847 0.28434 0.28830 0.29299 0.30233 0.30344 0.31157 0.31223 0.32048 0.33003 0.33793 0.34831 0.37117 0.38185 0.39145 0.39260 0.40937 0.41575 0.43957 0.45643 0.46118 0.47922 0.49903 0.50793 0.52298 0.52500 0.53654 0.54385 0.55104 0.55667 0.56794 0.57859 0.57939 0.59522 0.60600 0.61670 0.62682 0.64149 0.66119 0.66239 0.68573 0.70582 0.76857 0.92190 0.94645 0.95634 0.96064 0.97779 0.99357 0.99668 0.99918 1.01539 1.02252 1.03158 1.04444 1.06127 1.06549 1.08040 1.08589 1.09267 1.09891 1.11096 1.11329 1.13525 1.14864 1.18593 1.19367 1.22461 1.24253 1.25876 1.27733 1.29774 1.30364 1.31133 1.32206 1.33243 1.34252 1.35468 1.35958 1.36888 1.38181 1.38575 1.40515 1.41578 1.41759 1.42890 1.43691 1.44410 1.45334 1.46930 1.49011 1.49397 1.50266 1.51540 1.54398 1.55994 1.58662 1.59426 1.60538 1.62256 1.63181 1.66313 1.68098 1.69194 1.72464 1.74292 1.75796 1.76185 1.78212 1.83589 1.86449 1.89095 1.96973 1.99761 2.01208 2.02803 2.03487 2.06466 2.08554 2.13639 2.16880 2.23425 2.23587 2.26840 2.28239 2.28706 2.29034 2.33550 2.35721 2.38204 2.43367 2.45677 2.50313 2.56221 2.59783 2.60989 2.64969 2.67820 2.69577 2.73012 2.74003 2.75975 2.76445 2.77127 2.81638 2.86199 2.90914 3.07510 3.08141 3.09509 3.11709 3.12163 3.13038 3.13542 3.14246 3.15814 3.16549 3.17635 3.19850 3.21725 3.27327 3.29420 3.30276 3.31686 3.32513 3.35336 3.35930 3.50123 3.53105 3.66445 3.69223 3.70747 3.72140 3.73493 3.78447 3.80573 3.81573 3.83047 3.83735 3.84329 3.85849 3.86863 3.88655 3.89690 3.90722 3.91567 3.92706 3.93466 3.94758 3.95160 3.96061 4.09144 4.20869 4.23756 4.36164 4.64650 4.66062 4.96170 4.99846 5.00656 5.02568 5.04895 5.06717 5.14682 5.29864 5.37383 5.37686 5.41287 5.43245 5.46866 5.55379 5.62245 5.64602 5.65655 5.67032 5.69398 5.75132 5.76038 6.31237 6.33744 6.34780 6.41150 6.41955 6.45696 6.53498 6.63796 6.65285 14.54542 49.86127 49.88388 49.89828 49.92008 49.93459 49.93825 49.96936 66.83253 66.84721 66.85156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.712410 0.518530 0.495403 0.331840 -0.660076 0.342601 -0.813758 0.527311 0.311289 0.335669 -0.750797 0.423434 -0.633737 0.304704 0.316381 -0.731272 0.368126 0.391467 -0.650475 0.321299 0.347068 1.015607 -0.478763 -0.467709 -0.451733 -0.00000 -1.09052126e+00 5.57007732e-01 -1.04306044e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7718 1.4158 -2.6512 4.0886 -87.8222 -80.4938 -51.3104 10.2955 -2.4711 10.8978 -14.6134 -7.2850 21.8984 10.2955 -2.4711 10.8978 -7.0887 -23.3889 22.6716 -0.6284 7.3637 -22.4304 -1.4637 4.3704 -31.7878 -30.6798 -1531.5930 -1255.5110 -432.5097 78.5819 17.2825 46.3658 3.0143 -24.6247 99.0890 -442.8921 -284.9067 -241.8747 39.2527 -7.2666 -4.3777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0759972 9.641E-9 1.581E-5 -9.560853,-7.1071754,16.6680284,-9.0394945,-4.378603,4.8037984 C01 [X(B1F3H14O7)] 0.866467 1.093423 0.8007062 0.000022993 0.000020395 0.000009002 -0.000003812 -0.000002789 -0.000009970 0.000017287 -0.000017050 0.000006026 0.000005666 -0.000016203 -0.000000309 0.000001040 -0.000023784 0.000012566 -0.000007180 0.000006545 -0.000022807 0.000009571 -0.000001105 0.000007061 -0.000017682 -0.000013786 0.000008087 -0.000015090 -0.000002240 0.000001827 0.000017041 0.000030344 0.000004534 0.000004381 0.000010806 0.000001353 -0.000008911 -0.000030973 -0.000022579 0.000004105 0.000019498 -0.000005295 0.000006887 0.000014762 0.000004651 0.000016835 0.000004606 0.000010052 0.000014843 0.000024470 0.000015984 0.000002177 -0.000031448 -0.000021518 -0.000015610 -0.000010856 -0.000019939 0.000005666 0.000002095 0.000038033 -0.000021174 0.000000917 -0.000009042 -0.000008330 -0.000010041 -0.000008434 -0.000046152 0.000023825 -0.000030744 -0.000003554 0.000001237 0.000014068 0.000014968 -0.000016513 0.000008106 0.000004034 0.000017290 0.000009287 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7605,1.5673,1.2587;1.4963,.9403,1.6015;1.0044,1.8558,.2964;2.4885,-.3043,2.9481;1.9697,-2.0369,.3371;1.9891,-1.5427,-.507;-1.4553,.2652,1.1006;-.1071,1.0353,1.2026;1.0185,-2.1298,.5146;-1.8221,.1046,1.9785;2.6107,-.0248,2.0316;2.43,-.8252,1.4753;-1.3583,2.2143,-1.9615;-1.9045,2.7641,-1.3856;-1.4613,1.3121,-1.6157;1.2984,2.2189,-1.1461;1.5438,1.3481,-1.525;.3924,2.3744,-1.4951;1.5397,-.4397,-1.9342;.582,-.5631,-1.8192;1.7337,-.7256,-2.8361;-1.6167,-.8725,.2272;-1.1563,-.4818,-1.0779;-.8377,-1.9958,.6436;-2.9588,-1.2875,.1256; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF113 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7605,1.5673,1.2587;1.4963,.9403,1.6015;1.0044,1.8558,.2964;2.4885,-.3043,2.9481;1.9697,-2.0369,.3371;1.9891,-1.5427,-.507;-1.4553,.2652,1.1006;-.1071,1.0353,1.2026;1.0185,-2.1298,.5146;-1.8221,.1046,1.9785;2.6107,-.0248,2.0316;2.43,-.8252,1.4753;-1.3583,2.2143,-1.9615;-1.9045,2.7641,-1.3856;-1.4613,1.3121,-1.6157;1.2984,2.2189,-1.1461;1.5438,1.3481,-1.525;.3924,2.3744,-1.4951;1.5397,-.4397,-1.9342;.582,-.5631,-1.8192;1.7337,-.7256,-2.8361;-1.6167,-.8725,.2272;-1.1563,-.4818,-1.0779;-.8377,-1.9958,.6436;-2.9588,-1.2875,.1256; Optimization 7H2O-BF3/ CONF113 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF113/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 6 7 7 7 11 13 13 13 16 16 17 19 19 22 22 22 2 3 8 11 16 11 6 9 12 19 8 10 22 12 14 15 18 17 18 19 20 21 23 24 25 1.0257 1.0338 1.0192 1.5356 1.5163 0.9659 0.9783 0.9721 1.725 1.8589 1.556 0.9649 1.4434 0.9914 0.9656 0.9717 1.8188 0.9808 0.9833 1.834 0.9725 0.9658 1.438 1.429 1.4084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 6 6 6 17 17 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 18 18 17 18 18 17 20 21 20 21 21 23 24 25 24 25 25 108.2 108.0584 107.1711 103.0153 102.0729 101.9893 110.6119 121.7818 112.142 110.8478 102.5931 106.0048 104.8636 109.9668 95.3041 101.7353 101.3503 103.5188 113.9923 94.1312 119.5227 95.7128 119.7624 105.7011 107.4098 112.4758 112.4863 107.6657 108.6463 107.9921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 5 1 5 16 13 1 1 5 1 5 16 13 2 3 6 8 12 17 18 2 3 6 8 12 17 18 11 16 19 7 11 19 16 11 16 19 7 11 19 16 19 5 1 5 3 2 7 19 5 1 5 3 2 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.7467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3575 168.3466 181.5922 170.4171 169.6736 166.866 179.5478 176.8285 192.1733 180.9979 180.3002 164.9735 171.6868 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 9 9 9 12 12 12 8 8 8 10 10 10 14 14 15 15 3 3 3 18 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 19 19 19 19 19 19 22 22 22 22 22 22 16 16 16 16 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 17 20 21 17 20 21 23 24 25 23 24 25 3 17 3 17 6 20 21 6 20 21 73.556 -62.0912 -169.7307 54.622 176.6003 -70.6552 -68.6195 44.1249 45.3189 151.4439 -70.1724 35.9526 54.8684 170.1754 -50.401 64.9061 92.1689 -3.5988 -111.9143 -10.5726 -106.3402 145.3442 -51.0411 67.2469 -170.5425 174.5943 -67.1177 55.093 51.6799 154.2497 -54.2759 48.2939 -24.0432 70.4597 179.6979 -125.9542 -31.4512 77.787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00124 0.00145 0.00201 0.00279 0.00317 0.00456 0.00584 0.00653 0.00762 0.00803 0.00887 0.00952 0.01025 0.01091 0.01188 0.01313 0.01336 0.01449 0.01555 0.01574 0.01729 0.01820 0.02011 0.02171 0.02405 0.02571 0.02669 0.02805 0.03061 0.03118 0.03541 0.04033 0.04213 0.04694 0.05174 0.05833 0.06044 0.06456 0.07206 0.07453 0.07891 0.08285 0.09541 0.10183 0.15747 0.16882 0.19325 0.19474 0.26295 0.26763 0.32526 0.34372 0.35607 0.36603 0.38855 0.42888 0.46165 0.46581 0.46995 0.48926 0.49074 0.49422 0.52439 0.52508 0.52583 0.52667 0.75708 1.48288 Angle between quadratic step and forces= 64.20 degrees. 1 2 0.00110987 0.00000077 0.00000057 0.00000023 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 1.93831 1.95367 1.92610 2.90195 2.86536 1.82529 1.84868 1.83697 3.25981 3.51273 2.94040 1.82344 2.72760 1.87341 1.82464 1.83620 3.43705 1.85352 1.85812 3.46584 1.83771 1.82512 2.71749 2.70051 2.66147 1.88845 1.88597 1.87049 1.79796 1.78151 1.78005 1.93054 2.12549 1.95725 1.93466 1.79059 1.85013 1.83021 1.91928 1.66337 1.77562 1.76890 1.80674 1.98954 1.64290 2.08606 1.67050 2.09025 1.84483 1.87465 1.96307 1.96326 1.87912 1.89624 1.88482 3.08481 3.11293 2.93820 3.16938 2.97434 2.96136 2.91236 3.13370 3.08624 3.35406 3.15901 3.14683 2.87933 2.99650 1.28380 -1.08370 -2.96236 0.95333 3.08226 -1.23317 -1.19764 0.77013 0.79096 2.64319 -1.22474 0.62749 0.95763 2.97012 -0.87966 1.13282 1.60865 -0.06281 -1.95327 -0.18453 -1.85599 2.53673 -0.89084 1.17368 -2.97653 3.04725 -1.17142 0.96155 0.90198 2.69217 -0.94729 0.84289 -0.41963 1.22975 3.13632 -2.19831 -0.54893 1.35764 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00000 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00002 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 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -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 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00010 0.00024 0.00022 0.00048 0.00001 0.00012 0.00001 -0.00032 -0.00149 -0.00100 -0.00002 0.00006 0.00008 0.00001 0.00001 -0.00053 0.00008 0.00006 -0.00052 0.00004 0.00002 -0.00008 0.00015 -0.00010 -0.00017 -0.00021 -0.00016 -0.00011 -0.00144 -0.00024 -0.00056 0.00055 0.00029 0.00025 0.00064 -0.00005 0.00004 0.00005 -0.00063 -0.00058 0.00052 -0.00008 0.00222 0.00094 -0.00149 -0.00002 -0.00103 -0.00003 -0.00006 -0.00006 0.00003 -0.00003 0.00010 0.00002 0.00011 -0.00018 -0.00004 -0.00010 0.00032 -0.00050 0.00033 0.00005 -0.00004 -0.00055 -0.00002 0.00031 0.00008 0.00029 0.00089 0.00050 0.00047 0.00008 -0.00104 -0.00066 -0.00138 -0.00100 -0.00091 -0.00102 -0.00045 -0.00056 -0.00016 0.00053 0.00033 0.00102 -0.00058 -0.00107 -0.00155 -0.00022 -0.00071 -0.00119 0.00020 0.00009 0.00010 0.00012 0.00001 0.00001 0.00065 0.00017 0.00081 0.00033 0.00066 0.00175 0.00156 0.00025 0.00135 0.00115 -0.00006 -0.00010 0.00024 0.00022 0.00048 0.00001 0.00012 0.00001 -0.00032 -0.00149 -0.00100 -0.00002 0.00006 0.00008 0.00001 0.00001 -0.00053 0.00008 0.00006 -0.00052 0.00004 0.00002 -0.00008 0.00015 -0.00010 -0.00017 -0.00021 -0.00016 -0.00011 -0.00144 -0.00024 -0.00056 0.00055 0.00029 0.00025 0.00064 -0.00005 0.00004 0.00005 -0.00063 -0.00058 0.00052 -0.00008 0.00222 0.00094 -0.00149 -0.00002 -0.00103 -0.00003 -0.00006 -0.00006 0.00003 -0.00003 0.00010 0.00002 0.00011 -0.00018 -0.00004 -0.00010 0.00032 -0.00050 0.00033 0.00005 -0.00004 -0.00055 -0.00002 0.00031 0.00007 0.00029 0.00089 0.00050 0.00047 0.00008 -0.00104 -0.00066 -0.00138 -0.00100 -0.00091 -0.00102 -0.00045 -0.00056 -0.00016 0.00053 0.00033 0.00102 -0.00058 -0.00107 -0.00155 -0.00022 -0.00071 -0.00119 0.00020 0.00009 0.00010 0.00012 0.00001 0.00001 0.00065 0.00017 0.00081 0.00033 0.00066 0.00175 0.00156 0.00025 0.00135 0.00116 1.93825 1.95357 1.92634 2.90217 2.86584 1.82529 1.84880 1.83698 3.25949 3.51124 2.93940 1.82342 2.72767 1.87349 1.82465 1.83621 3.43652 1.85360 1.85818 3.46532 1.83775 1.82514 2.71741 2.70066 2.66137 1.88828 1.88577 1.87033 1.79785 1.78007 1.77981 1.92998 2.12605 1.95754 1.93491 1.79122 1.85009 1.83025 1.91933 1.66274 1.77504 1.76941 1.80666 1.99176 1.64384 2.08457 1.67048 2.08922 1.84481 1.87460 1.96302 1.96328 1.87909 1.89634 1.88484 3.08492 3.11275 2.93816 3.16928 2.97466 2.96086 2.91270 3.13375 3.08620 3.35350 3.15899 3.14714 2.87940 2.99679 1.28469 -1.08319 -2.96189 0.95342 3.08121 -1.23383 -1.19902 0.76912 0.79006 2.64218 -1.22519 0.62693 0.95747 2.97065 -0.87934 1.13384 1.60807 -0.06388 -1.95482 -0.18475 -1.85670 2.53555 -0.89064 1.17377 -2.97643 3.04736 -1.17142 0.96156 0.90264 2.69234 -0.94648 0.84322 -0.41897 1.23151 3.13788 -2.19806 -0.54758 1.35879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000009 0.004666 0.001110 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.420872e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.6265995580 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0264002244 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.025708 0.000000 1.033837 1.668324 0.000000 3.056649 2.084931 3.728285 0.000000 3.911772 3.269038 4.010776 3.176235 0.000000 3.781419 3.294477 3.628277 3.704104 0.978280 0.000000 2.574912 3.069008 3.037576 4.392211 4.196807 4.209085 0.000000 1.019250 1.655022 1.652232 3.402733 3.807960 3.736643 1.555993 0.000000 3.780023 3.291657 3.991523 3.378644 0.972082 1.526536 3.492675 3.428967 0.000000 3.054018 3.442711 3.726265 4.437184 4.653809 4.839019 0.964922 2.099831 3.899265 0.000000 2.560345 1.535647 3.021194 0.965900 2.707576 3.022381 4.181282 3.032710 3.044239 4.434948 0.000000 2.925500 2.001214 3.257306 1.563266 1.725018 2.153751 4.052812 3.157995 2.148789 4.381571 0.991365 0.000000 3.908644 4.739893 3.287684 6.726473 5.867854 5.237897 3.631078 3.600971 5.536334 4.493272 6.058971 5.949947 0.000000 3.940439 4.880033 3.480820 6.891675 6.405238 5.872033 3.553530 3.594219 6.008729 4.289178 6.312090 6.313221 0.965557 0.000000 3.641898 4.385846 3.167186 6.248337 5.176925 4.613447 2.911049 3.138966 4.746961 3.808748 5.627676 5.409683 0.971673 1.535507 0.000000 2.548967 3.036977 1.516283 4.954343 4.556587 3.877520 4.055580 2.982103 4.663406 4.896023 4.105384 4.173644 2.779030 3.257841 2.942555 0.000000 2.900149 3.153341 1.966250 4.861258 3.886808 3.097020 4.130512 3.203628 4.065924 5.014988 3.958895 3.809333 3.059876 3.730330 3.006622 0.980841 0.000000 2.893128 3.586607 1.962854 5.595602 5.030307 4.343856 3.820996 3.052873 4.971715 4.703336 4.807726 4.817950 1.818807 2.332324 2.139848 0.983276 1.542655 0.000000 3.850931 3.795642 3.245142 4.975414 2.809696 1.858857 4.321648 3.837547 3.020656 5.187186 4.128723 3.544822 3.929762 4.735847 3.489426 2.783422 1.834042 3.070528 0.000000 3.747580 3.846759 3.241183 5.140938 2.957605 2.159052 3.655403 3.487293 2.844582 4.544040 4.385708 3.786565 3.391027 4.176283 2.780779 2.950612 2.159744 2.961400 0.972473 0.000000 4.792876 4.745853 4.123996 5.848363 3.441505 2.481429 5.162237 4.774934 3.702721 6.042606 4.995424 4.368371 4.355285 5.245838 3.981133 3.422778 2.460713 3.634161 0.965814 1.544942 0.000000 3.559212 3.855672 3.784016 4.957763 3.772280 3.740289 1.443386 2.621115 2.933841 2.016012 4.673925 4.235124 3.792846 3.988638 2.862343 4.465546 4.241503 4.188684 3.849900 3.019564 4.542072 0.000000 3.651396 4.029617 3.467208 5.433665 3.767216 3.368150 2.322366 2.933115 3.159300 3.182631 4.905897 4.415694 2.844423 3.345276 1.897490 3.650225 3.292240 3.275701 2.828981 1.891450 3.391521 1.438035 0.000000 3.953265 3.871160 4.283522 4.385812 2.824304 3.085358 2.388017 3.167633 1.865397 2.676399 4.207431 3.569272 4.978248 5.283294 4.054113 5.052723 4.642868 5.018527 3.836428 3.183323 4.509265 1.429047 2.314598 0.000000 4.823552 5.195110 5.061237 6.213376 4.989554 4.994607 2.371056 3.832406 4.083976 2.581381 6.020453 5.574434 4.379536 4.450966 3.468824 5.660033 5.472116 5.221709 5.019715 4.104127 5.577318 1.408391 2.312272 2.295452 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1408,.687,-1.7499;-1.9039,.044,-1.5125;-1.1591,1.4722,-1.0777;-3.1262,-1.6362,-1.6851;-1.9006,-1.713,1.2442;-1.7409,-.8405,1.6568;1.1123,-.5152,-1.4205;-.2588,.1946,-1.6135;-1.0172,-1.973,.9329;1.2634,-1.159,-2.1233;-3.0372,-.8943,-1.0729;-2.6856,-1.2772,-.2288;1.6579,2.7829,-.003;2.0189,2.88,-.8932;1.7211,1.8325,.1893;-1.1137,2.5849,-.0486;-1.2141,2.0856,.7896;-.1595,2.822,-.0621;-1.0176,.8143,2.0969;-.1111,.5622,1.8512;-.9722,1.0826,3.0236;1.5397,-1.0059,-.1321;1.3892,.0703,.8097;.7428,-2.0993,.3278;2.8862,-1.4189,-.1326; 0.7005371 0.6027172 0.4689088 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075997218959 -860.075997219 1 8.572846222339e+02 -3.666035408425e+03 1.135064133829e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.48D+01 1.11D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.76D+00 1.60D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.54D-02 3.25D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.23D-04 1.20D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.26D-07 3.78D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.77D-10 1.10D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.31D-13 4.28D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.91D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 432 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 94.962 1.025 94.138 -0.638 1.105 92.073 88.801 0.421 88.667 -1.191 1.682 87.455 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4370.400S Tue Apr 25 07:11:43 2023 -24.65477 -24.64533 -24.63991 -19.17201 -19.14106 -19.13501 -19.13271 -19.12890 -19.12624 -19.12311 -6.85868 -1.20114 -1.16073 -1.15296 -1.07658 -1.03287 -1.02677 -1.02226 -1.01333 -1.00884 -1.00637 -0.58417 -0.57417 -0.56798 -0.55060 -0.54372 -0.54183 -0.53763 -0.53145 -0.51909 -0.50205 -0.49826 -0.44274 -0.43193 -0.42733 -0.42621 -0.41774 -0.41139 -0.40571 -0.40368 -0.39557 -0.38825 -0.38562 -0.37175 -0.36442 -0.34014 -0.33438 -0.33366 -0.32751 -0.32548 -0.32305 -0.00617 0.02232 0.02354 0.02970 0.06448 0.07098 0.07828 0.09047 0.09929 0.11520 0.12704 0.13408 0.13771 0.13888 0.14341 0.14933 0.15523 0.16473 0.17364 0.17594 0.18052 0.18930 0.19213 0.20072 0.20575 0.22090 0.22308 0.22888 0.23897 0.23961 0.24446 0.24748 0.25505 0.25837 0.26093 0.26608 0.27414 0.27847 0.28434 0.28830 0.29299 0.30233 0.30344 0.31157 0.31223 0.32048 0.33003 0.33793 0.34831 0.37117 0.38185 0.39145 0.39260 0.40937 0.41575 0.43957 0.45643 0.46118 0.47922 0.49903 0.50793 0.52298 0.52500 0.53654 0.54385 0.55104 0.55667 0.56794 0.57859 0.57939 0.59522 0.60600 0.61670 0.62682 0.64149 0.66119 0.66239 0.68573 0.70582 0.76857 0.92190 0.94645 0.95634 0.96064 0.97779 0.99357 0.99668 0.99918 1.01539 1.02252 1.03158 1.04444 1.06127 1.06549 1.08040 1.08589 1.09267 1.09891 1.11096 1.11329 1.13525 1.14864 1.18593 1.19367 1.22461 1.24253 1.25877 1.27733 1.29774 1.30364 1.31133 1.32206 1.33243 1.34252 1.35468 1.35958 1.36888 1.38181 1.38575 1.40515 1.41578 1.41759 1.42890 1.43691 1.44410 1.45334 1.46930 1.49011 1.49397 1.50266 1.51540 1.54398 1.55994 1.58662 1.59426 1.60538 1.62256 1.63181 1.66313 1.68098 1.69194 1.72464 1.74292 1.75796 1.76185 1.78212 1.83589 1.86449 1.89095 1.96973 1.99761 2.01208 2.02803 2.03487 2.06466 2.08554 2.13639 2.16880 2.23425 2.23587 2.26840 2.28239 2.28706 2.29034 2.33550 2.35721 2.38204 2.43367 2.45677 2.50313 2.56221 2.59783 2.60989 2.64969 2.67820 2.69577 2.73012 2.74003 2.75975 2.76445 2.77127 2.81639 2.86199 2.90914 3.07510 3.08141 3.09509 3.11709 3.12163 3.13038 3.13542 3.14246 3.15814 3.16549 3.17635 3.19850 3.21725 3.27327 3.29420 3.30276 3.31686 3.32513 3.35336 3.35930 3.50123 3.53105 3.66445 3.69223 3.70747 3.72140 3.73493 3.78447 3.80573 3.81573 3.83047 3.83735 3.84329 3.85849 3.86863 3.88655 3.89690 3.90722 3.91567 3.92706 3.93466 3.94758 3.95160 3.96061 4.09144 4.20869 4.23756 4.36164 4.64650 4.66062 4.96170 4.99846 5.00656 5.02568 5.04895 5.06717 5.14682 5.29864 5.37383 5.37686 5.41287 5.43245 5.46866 5.55379 5.62245 5.64602 5.65655 5.67032 5.69398 5.75132 5.76038 6.31237 6.33744 6.34780 6.41150 6.41955 6.45696 6.53498 6.63796 6.65285 14.54542 49.86127 49.88388 49.89828 49.92008 49.93459 49.93825 49.96936 66.83253 66.84721 66.85156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.712411 0.518530 0.495403 0.331839 -0.660076 0.342601 -0.813758 0.527311 0.311289 0.335669 -0.750796 0.423434 -0.633737 0.304704 0.316381 -0.731272 0.368126 0.391467 -0.650474 0.321298 0.347068 1.015608 -0.478763 -0.467709 -0.451733 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.828834 -0.006185 -0.478089 0.004477 -0.012652 0.028321 0.017892 1.015608 -0.478763 -0.467709 -0.451733 0.00000 -1.09052302e+00 5.57008142e-01 -1.04306011e+00 9.49618792e+01 1.02529100e+00 9.41377444e+01 -6.37515480e-01 1.10517776e+00 9.20728849e+01 -9.1643 -0.0009 0.0001 0.0006 9.2573 13.1552 38.5681 44.1218 51.5344 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3316 43.9535 51.3390 64.0913 69.7284 78.0013 78.4866 112.0780 129.1168 138.7865 152.9312 183.1828 197.5471 206.6298 226.7474 243.0316 252.9475 264.4445 283.8198 301.1492 304.9830 316.2018 321.7033 357.6929 367.6942 382.4720 430.7454 467.9683 491.3297 493.4433 499.7752 513.9494 541.9169 584.4134 645.2320 680.7543 729.6007 738.9026 761.8694 793.9206 872.0016 909.4199 940.6934 984.1249 1032.0576 1050.1781 1136.7749 1349.0009 1588.8730 1602.9938 1618.8335 1659.1458 1669.4871 1709.4235 1751.6395 2451.5866 2613.6888 2821.9797 3264.9043 3443.4703 3494.6530 3547.9396 3677.9195 3690.9764 3697.3012 3819.6392 3825.2784 3830.8605 3832.7730 6.5513 5.9781 7.2564 7.5402 5.8563 7.1309 6.4923 6.2793 4.1245 6.0365 7.3075 4.9968 4.3275 5.4158 5.5740 4.7012 1.1537 1.3996 1.2583 4.4232 1.6915 2.0077 1.2522 2.5119 1.6092 4.1854 1.0762 1.1105 1.4257 2.9387 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-0.000007177 0.000006555 -0.000022834 0.000009588 -0.000001153 0.000007012 -0.000017823 -0.000013878 0.000008073 -0.000015102 -0.000002247 0.000001833 0.000017035 0.000030336 0.000004533 0.000004297 0.000010711 0.000001253 -0.000008871 -0.000030845 -0.000022468 0.000004068 0.000019490 -0.000005308 0.000006883 0.000014759 0.000004644 0.000016846 0.000004616 0.000010064 0.000014705 0.000024359 0.000015988 0.000002164 -0.000031349 -0.000021485 -0.000015446 -0.000010854 -0.000019897 0.000005492 0.000002020 0.000037909 -0.000020937 0.000000928 -0.000009112 -0.000008382 -0.000009999 -0.000008259 -0.000046059 0.000023818 -0.000030618 -0.000003563 0.000001245 0.000014045 0.000014923 -0.000016444 0.000008073 0.000003994 0.000017286 0.000009276 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7605,1.5673,1.2587;1.4963,.9403,1.6015;1.0044,1.8558,.2964;2.4885,-.3043,2.9481;1.9697,-2.0369,.3371;1.9891,-1.5427,-.507;-1.4553,.2652,1.1006;-.1071,1.0353,1.2026;1.0185,-2.1298,.5146;-1.8221,.1046,1.9785;2.6107,-.0248,2.0316;2.43,-.8252,1.4753;-1.3583,2.2143,-1.9615;-1.9045,2.7641,-1.3856;-1.4613,1.3121,-1.6157;1.2984,2.2189,-1.1461;1.5438,1.3481,-1.525;.3924,2.3744,-1.4951;1.5397,-.4397,-1.9342;.582,-.5631,-1.8192;1.7337,-.7256,-2.8361;-1.6167,-.8725,.2272;-1.1563,-.4818,-1.0779;-.8377,-1.9958,.6436;-2.9588,-1.2875,.1256; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7605,1.5673,1.2587;1.4963,.9403,1.6015;1.0044,1.8558,.2964;2.4885,-.3043,2.9481;1.9697,-2.0369,.3371;1.9891,-1.5427,-.507;-1.4553,.2652,1.1006;-.1071,1.0353,1.2026;1.0185,-2.1298,.5146;-1.8221,.1046,1.9785;2.6107,-.0248,2.0316;2.43,-.8252,1.4753;-1.3583,2.2143,-1.9615;-1.9045,2.7641,-1.3856;-1.4613,1.3121,-1.6157;1.2984,2.2189,-1.1461;1.5438,1.3481,-1.525;.3924,2.3744,-1.4951;1.5397,-.4397,-1.9342;.582,-.5631,-1.8192;1.7337,-.7256,-2.8361;-1.6167,-.8725,.2272;-1.1563,-.4818,-1.0779;-.8377,-1.9958,.6436;-2.9588,-1.2875,.1256; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF113 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.6265995580 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0264002244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025708 0.000000 1.033837 1.668324 0.000000 3.056649 2.084931 3.728285 0.000000 3.911772 3.269038 4.010776 3.176235 0.000000 3.781419 3.294477 3.628277 3.704104 0.978280 0.000000 2.574912 3.069008 3.037576 4.392211 4.196807 4.209085 0.000000 1.019250 1.655022 1.652232 3.402733 3.807960 3.736643 1.555993 0.000000 3.780023 3.291657 3.991523 3.378644 0.972082 1.526536 3.492675 3.428967 0.000000 3.054018 3.442711 3.726265 4.437184 4.653809 4.839019 0.964922 2.099831 3.899265 0.000000 2.560345 1.535647 3.021194 0.965900 2.707576 3.022381 4.181282 3.032710 3.044239 4.434948 0.000000 2.925500 2.001214 3.257306 1.563266 1.725018 2.153751 4.052812 3.157995 2.148789 4.381571 0.991365 0.000000 3.908644 4.739893 3.287684 6.726473 5.867854 5.237897 3.631078 3.600971 5.536334 4.493272 6.058971 5.949947 0.000000 3.940439 4.880033 3.480820 6.891675 6.405238 5.872033 3.553530 3.594219 6.008729 4.289178 6.312090 6.313221 0.965557 0.000000 3.641898 4.385846 3.167186 6.248337 5.176925 4.613447 2.911049 3.138966 4.746961 3.808748 5.627676 5.409683 0.971673 1.535507 0.000000 2.548967 3.036977 1.516283 4.954343 4.556587 3.877520 4.055580 2.982103 4.663406 4.896023 4.105384 4.173644 2.779030 3.257841 2.942555 0.000000 2.900149 3.153341 1.966250 4.861258 3.886808 3.097020 4.130512 3.203628 4.065924 5.014988 3.958895 3.809333 3.059876 3.730330 3.006622 0.980841 0.000000 2.893128 3.586607 1.962854 5.595602 5.030307 4.343856 3.820996 3.052873 4.971715 4.703336 4.807726 4.817950 1.818807 2.332324 2.139848 0.983276 1.542655 0.000000 3.850931 3.795642 3.245142 4.975414 2.809696 1.858857 4.321648 3.837547 3.020656 5.187186 4.128723 3.544822 3.929762 4.735847 3.489426 2.783422 1.834042 3.070528 0.000000 3.747580 3.846759 3.241183 5.140938 2.957605 2.159052 3.655403 3.487293 2.844582 4.544040 4.385708 3.786565 3.391027 4.176283 2.780779 2.950612 2.159744 2.961400 0.972473 0.000000 4.792876 4.745853 4.123996 5.848363 3.441505 2.481429 5.162237 4.774934 3.702721 6.042606 4.995424 4.368371 4.355285 5.245838 3.981133 3.422778 2.460713 3.634161 0.965814 1.544942 0.000000 3.559212 3.855672 3.784016 4.957763 3.772280 3.740289 1.443386 2.621115 2.933841 2.016012 4.673925 4.235124 3.792846 3.988638 2.862343 4.465546 4.241503 4.188684 3.849900 3.019564 4.542072 0.000000 3.651396 4.029617 3.467208 5.433665 3.767216 3.368150 2.322366 2.933115 3.159300 3.182631 4.905897 4.415694 2.844423 3.345276 1.897490 3.650225 3.292240 3.275701 2.828981 1.891450 3.391521 1.438035 0.000000 3.953265 3.871160 4.283522 4.385812 2.824304 3.085358 2.388017 3.167633 1.865397 2.676399 4.207431 3.569272 4.978248 5.283294 4.054113 5.052723 4.642868 5.018527 3.836428 3.183323 4.509265 1.429047 2.314598 0.000000 4.823552 5.195110 5.061237 6.213376 4.989554 4.994607 2.371056 3.832406 4.083976 2.581381 6.020453 5.574434 4.379536 4.450966 3.468824 5.660033 5.472116 5.221709 5.019715 4.104127 5.577318 1.408391 2.312272 2.295452 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1408,.687,-1.7499;-1.9039,.044,-1.5125;-1.1591,1.4722,-1.0777;-3.1262,-1.6362,-1.6851;-1.9006,-1.713,1.2442;-1.7409,-.8405,1.6568;1.1123,-.5152,-1.4205;-.2588,.1946,-1.6135;-1.0172,-1.973,.9329;1.2634,-1.159,-2.1233;-3.0372,-.8943,-1.0729;-2.6856,-1.2772,-.2288;1.6579,2.7829,-.003;2.0189,2.88,-.8932;1.7211,1.8325,.1893;-1.1137,2.5849,-.0486;-1.2141,2.0856,.7896;-.1595,2.822,-.0621;-1.0176,.8143,2.0969;-.1111,.5622,1.8512;-.9722,1.0826,3.0236;1.5397,-1.0059,-.1321;1.3892,.0703,.8097;.7428,-2.0993,.3278;2.8862,-1.4189,-.1326; 0.7005371 0.6027172 0.4689088 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075997218950 -860.075997219 1 8.572846535706e+02 -3.666035416186e+03 1.135064110253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT70.100S Tue Apr 25 07:11:52 2023 -24.65477 -24.64533 -24.63991 -19.17200 -19.14106 -19.13501 -19.13271 -19.12890 -19.12624 -19.12311 -6.85868 -1.20114 -1.16073 -1.15296 -1.07658 -1.03288 -1.02677 -1.02226 -1.01333 -1.00884 -1.00637 -0.58417 -0.57417 -0.56798 -0.55060 -0.54372 -0.54183 -0.53763 -0.53145 -0.51909 -0.50205 -0.49826 -0.44274 -0.43193 -0.42733 -0.42621 -0.41774 -0.41139 -0.40571 -0.40368 -0.39557 -0.38825 -0.38562 -0.37175 -0.36442 -0.34014 -0.33438 -0.33366 -0.32751 -0.32548 -0.32305 -0.00617 0.02232 0.02354 0.02970 0.06448 0.07098 0.07828 0.09047 0.09929 0.11520 0.12704 0.13408 0.13771 0.13888 0.14341 0.14933 0.15523 0.16473 0.17364 0.17594 0.18052 0.18930 0.19213 0.20072 0.20575 0.22090 0.22308 0.22888 0.23897 0.23961 0.24446 0.24748 0.25505 0.25837 0.26093 0.26608 0.27414 0.27847 0.28434 0.28830 0.29299 0.30233 0.30344 0.31157 0.31223 0.32048 0.33003 0.33793 0.34831 0.37117 0.38185 0.39145 0.39260 0.40937 0.41575 0.43957 0.45643 0.46118 0.47922 0.49903 0.50793 0.52298 0.52500 0.53654 0.54385 0.55104 0.55667 0.56794 0.57859 0.57939 0.59522 0.60600 0.61670 0.62682 0.64149 0.66119 0.66239 0.68573 0.70582 0.76857 0.92190 0.94645 0.95634 0.96064 0.97779 0.99357 0.99668 0.99918 1.01539 1.02252 1.03158 1.04444 1.06127 1.06549 1.08040 1.08589 1.09267 1.09891 1.11096 1.11329 1.13525 1.14864 1.18593 1.19367 1.22461 1.24253 1.25876 1.27733 1.29774 1.30364 1.31133 1.32206 1.33243 1.34252 1.35468 1.35958 1.36888 1.38181 1.38575 1.40515 1.41578 1.41759 1.42890 1.43691 1.44410 1.45334 1.46930 1.49011 1.49397 1.50266 1.51540 1.54398 1.55994 1.58662 1.59426 1.60538 1.62256 1.63181 1.66313 1.68098 1.69194 1.72464 1.74292 1.75796 1.76185 1.78212 1.83589 1.86449 1.89095 1.96973 1.99761 2.01208 2.02803 2.03487 2.06466 2.08554 2.13639 2.16880 2.23425 2.23587 2.26840 2.28239 2.28706 2.29034 2.33550 2.35721 2.38204 2.43367 2.45677 2.50313 2.56221 2.59783 2.60989 2.64969 2.67820 2.69577 2.73012 2.74003 2.75975 2.76445 2.77127 2.81639 2.86199 2.90914 3.07510 3.08141 3.09509 3.11709 3.12163 3.13038 3.13542 3.14246 3.15814 3.16549 3.17635 3.19850 3.21725 3.27327 3.29420 3.30275 3.31686 3.32513 3.35336 3.35930 3.50123 3.53105 3.66445 3.69223 3.70747 3.72140 3.73493 3.78447 3.80573 3.81573 3.83047 3.83735 3.84329 3.85849 3.86863 3.88655 3.89690 3.90722 3.91567 3.92706 3.93466 3.94758 3.95160 3.96061 4.09144 4.20869 4.23756 4.36164 4.64650 4.66062 4.96170 4.99846 5.00656 5.02568 5.04895 5.06717 5.14682 5.29864 5.37383 5.37686 5.41287 5.43245 5.46866 5.55379 5.62245 5.64602 5.65655 5.67032 5.69398 5.75132 5.76038 6.31237 6.33744 6.34780 6.41150 6.41955 6.45696 6.53498 6.63796 6.65285 14.54542 49.86127 49.88388 49.89828 49.92008 49.93459 49.93825 49.96936 66.83253 66.84721 66.85156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.712410 0.518530 0.495403 0.331840 -0.660076 0.342601 -0.813758 0.527311 0.311289 0.335669 -0.750797 0.423435 -0.633737 0.304704 0.316381 -0.731273 0.368126 0.391467 -0.650476 0.321299 0.347068 1.015608 -0.478763 -0.467710 -0.451733 0.00000 -2.7718 1.4158 -2.6512 4.0886 -87.8222 -80.4937 -51.3104 10.2955 -2.4711 10.8978 -14.6134 -7.2850 21.8984 10.2955 -2.4711 10.8978 -7.0887 -23.3889 22.6716 -0.6284 7.3637 -22.4304 -1.4638 4.3704 -31.7878 -30.6798 -1531.5929 -1255.5109 -432.5095 78.5819 17.2825 46.3658 3.0143 -24.6247 99.0891 -442.8921 -284.9067 -241.8746 39.2527 -7.2666 -4.3777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF113 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0759972 RMSD=7.563e-09 Dipole=0.8664661,1.0934227,0.8007059 Quadrupole=-9.5608569,-7.1071744,16.6680312,-9.0394972,-4.3786024,4.803801 PG=C01 [X(B1F3H14O7)] 0 0.7604677327 1.5672935809 1.2587156188 0 1.4963204261 0.9403005752 1.6014642424 0 1.0044048114 1.8557588332 0.2963744278 0 2.4885326375 -0.3043291774 2.9480707954 0 1.9696692455 -2.0369175991 0.3370586996 0 1.9890582746 -1.5426933427 -0.506978403 0 -1.4553152207 0.2651917218 1.1005779007 0 -0.1071063992 1.0352826523 1.202593547 0 1.0184550136 -2.1297706007 0.5145808212 0 -1.8220740115 0.1046294156 1.9785197044 0 2.6106671967 -0.024802747 2.0316038394 0 2.4300168584 -0.8252452152 1.4753101802 0 -1.3583019165 2.2143214931 -1.9614817352 0 -1.9045345184 2.7641311362 -1.3855995287 0 -1.4612632971 1.3121151712 -1.6156919997 0 1.2984196602 2.2189125472 -1.1461197935 0 1.5437761542 1.348123824 -1.5250333313 0 0.3923844378 2.374371082 -1.4950688217 0 1.5397066241 -0.4396994709 -1.9341568223 0 0.5819667414 -0.5631210154 -1.8192426741 0 1.733721037 -0.7255788531 -2.836058807 0 -1.6167296405 -0.8725454392 0.2271585329 0 -1.1562603304 -0.4818348081 -1.0779312143 0 -0.8376501971 -1.9958425588 0.6435894297 0 -2.9587543344 -1.2875387037 0.1255888157 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7605,1.5673,1.2587;1.4963,.9403,1.6015;1.0044,1.8558,.2964;2.4885,-.3043,2.9481;1.9697,-2.0369,.3371;1.9891,-1.5427,-.507;-1.4553,.2652,1.1006;-.1071,1.0353,1.2026;1.0185,-2.1298,.5146;-1.8221,.1046,1.9785;2.6107,-.0248,2.0316;2.43,-.8252,1.4753;-1.3583,2.2143,-1.9615;-1.9045,2.7641,-1.3856;-1.4613,1.3121,-1.6157;1.2984,2.2189,-1.1461;1.5438,1.3481,-1.525;.3924,2.3744,-1.4951;1.5397,-.4397,-1.9342;.582,-.5631,-1.8192;1.7337,-.7256,-2.8361;-1.6167,-.8725,.2272;-1.1563,-.4818,-1.0779;-.8377,-1.9958,.6436;-2.9588,-1.2875,.1256; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF113 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 813.6265995580 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0264002244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025708 0.000000 1.033837 1.668324 0.000000 3.056649 2.084931 3.728285 0.000000 3.911772 3.269038 4.010776 3.176235 0.000000 3.781419 3.294477 3.628277 3.704104 0.978280 0.000000 2.574912 3.069008 3.037576 4.392211 4.196807 4.209085 0.000000 1.019250 1.655022 1.652232 3.402733 3.807960 3.736643 1.555993 0.000000 3.780023 3.291657 3.991523 3.378644 0.972082 1.526536 3.492675 3.428967 0.000000 3.054018 3.442711 3.726265 4.437184 4.653809 4.839019 0.964922 2.099831 3.899265 0.000000 2.560345 1.535647 3.021194 0.965900 2.707576 3.022381 4.181282 3.032710 3.044239 4.434948 0.000000 2.925500 2.001214 3.257306 1.563266 1.725018 2.153751 4.052812 3.157995 2.148789 4.381571 0.991365 0.000000 3.908644 4.739893 3.287684 6.726473 5.867854 5.237897 3.631078 3.600971 5.536334 4.493272 6.058971 5.949947 0.000000 3.940439 4.880033 3.480820 6.891675 6.405238 5.872033 3.553530 3.594219 6.008729 4.289178 6.312090 6.313221 0.965557 0.000000 3.641898 4.385846 3.167186 6.248337 5.176925 4.613447 2.911049 3.138966 4.746961 3.808748 5.627676 5.409683 0.971673 1.535507 0.000000 2.548967 3.036977 1.516283 4.954343 4.556587 3.877520 4.055580 2.982103 4.663406 4.896023 4.105384 4.173644 2.779030 3.257841 2.942555 0.000000 2.900149 3.153341 1.966250 4.861258 3.886808 3.097020 4.130512 3.203628 4.065924 5.014988 3.958895 3.809333 3.059876 3.730330 3.006622 0.980841 0.000000 2.893128 3.586607 1.962854 5.595602 5.030307 4.343856 3.820996 3.052873 4.971715 4.703336 4.807726 4.817950 1.818807 2.332324 2.139848 0.983276 1.542655 0.000000 3.850931 3.795642 3.245142 4.975414 2.809696 1.858857 4.321648 3.837547 3.020656 5.187186 4.128723 3.544822 3.929762 4.735847 3.489426 2.783422 1.834042 3.070528 0.000000 3.747580 3.846759 3.241183 5.140938 2.957605 2.159052 3.655403 3.487293 2.844582 4.544040 4.385708 3.786565 3.391027 4.176283 2.780779 2.950612 2.159744 2.961400 0.972473 0.000000 4.792876 4.745853 4.123996 5.848363 3.441505 2.481429 5.162237 4.774934 3.702721 6.042606 4.995424 4.368371 4.355285 5.245838 3.981133 3.422778 2.460713 3.634161 0.965814 1.544942 0.000000 3.559212 3.855672 3.784016 4.957763 3.772280 3.740289 1.443386 2.621115 2.933841 2.016012 4.673925 4.235124 3.792846 3.988638 2.862343 4.465546 4.241503 4.188684 3.849900 3.019564 4.542072 0.000000 3.651396 4.029617 3.467208 5.433665 3.767216 3.368150 2.322366 2.933115 3.159300 3.182631 4.905897 4.415694 2.844423 3.345276 1.897490 3.650225 3.292240 3.275701 2.828981 1.891450 3.391521 1.438035 0.000000 3.953265 3.871160 4.283522 4.385812 2.824304 3.085358 2.388017 3.167633 1.865397 2.676399 4.207431 3.569272 4.978248 5.283294 4.054113 5.052723 4.642868 5.018527 3.836428 3.183323 4.509265 1.429047 2.314598 0.000000 4.823552 5.195110 5.061237 6.213376 4.989554 4.994607 2.371056 3.832406 4.083976 2.581381 6.020453 5.574434 4.379536 4.450966 3.468824 5.660033 5.472116 5.221709 5.019715 4.104127 5.577318 1.408391 2.312272 2.295452 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1408,.687,-1.7499;-1.9039,.044,-1.5125;-1.1591,1.4722,-1.0777;-3.1262,-1.6362,-1.6851;-1.9006,-1.713,1.2442;-1.7409,-.8405,1.6568;1.1123,-.5152,-1.4205;-.2588,.1946,-1.6135;-1.0172,-1.973,.9329;1.2634,-1.159,-2.1233;-3.0372,-.8943,-1.0729;-2.6856,-1.2772,-.2288;1.6579,2.7829,-.003;2.0189,2.88,-.8932;1.7211,1.8325,.1893;-1.1137,2.5849,-.0486;-1.2141,2.0856,.7896;-.1595,2.822,-.0621;-1.0176,.8143,2.0969;-.1111,.5622,1.8512;-.9722,1.0826,3.0236;1.5397,-1.0059,-.1321;1.3892,.0703,.8097;.7428,-2.0993,.3278;2.8862,-1.4189,-.1326; 0.7005371 0.6027172 0.4689088 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.59D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075997218950 -860.075997219 1 8.572846535706e+02 -3.666035416186e+03 1.135064110253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7951 159.05 0.0409 0.000 49 52 0.41872 49 53 -0.11237 50 52 0.50741 51 52 0.19520 -859.789531006 2 Singlet-A 7.8347 158.25 0.0237 0.000 50 52 -0.18568 51 52 0.64034 51 53 0.11364 51 54 -0.15596 3 Singlet-A 7.8719 157.50 0.0368 0.000 47 52 -0.12178 49 52 0.52002 49 54 0.10322 50 52 -0.38860 50 54 -0.14574 4 Singlet-A 8.0728 153.58 0.0504 0.000 47 52 -0.43732 47 53 -0.15553 48 52 0.48821 48 53 0.13095 5 Singlet-A 8.1237 152.62 0.0821 0.000 47 52 0.48328 48 52 0.44391 50 52 -0.13553 6 Singlet-A 8.3032 149.32 0.0487 0.000 46 52 0.65880 46 54 -0.10178 48 54 -0.12869 7 Singlet-A 8.6648 143.09 0.0043 0.000 49 52 0.13559 49 53 0.45022 49 54 0.14103 50 53 0.42647 50 54 0.15864 51 53 0.15638 8 Singlet-A 8.7105 142.34 0.0294 0.000 51 52 0.20435 51 53 -0.42650 51 54 0.50246 9 Singlet-A 8.7609 141.52 0.0058 0.000 50 54 -0.11652 51 53 0.49062 51 54 0.43277 51 55 0.12795 10 Singlet-A 8.7640 141.47 0.0196 0.000 47 52 -0.10697 49 54 -0.16904 50 52 -0.14860 50 54 0.58054 50 55 -0.14719 11 Singlet-A 8.8232 140.52 0.0010 0.000 49 54 0.61898 49 55 -0.10336 50 53 -0.20112 50 54 0.19744 12 Singlet-A 8.8570 139.99 0.0244 0.000 45 52 0.21156 49 53 0.45945 50 53 -0.44556 13 Singlet-A 8.8678 139.81 0.0273 0.000 45 52 0.62839 45 53 -0.10348 49 53 -0.13214 50 53 0.13619 14 Singlet-A 8.9326 138.80 0.0145 0.000 45 52 0.10236 47 52 -0.11716 47 53 0.33618 48 52 0.10002 48 53 -0.27658 49 53 -0.12232 49 55 0.32133 50 55 0.29129 51 55 0.12539 15 Singlet-A 8.9334 138.79 0.0161 0.000 47 52 0.11060 47 53 -0.31660 48 52 -0.10313 48 53 0.26840 49 55 0.33058 50 53 -0.11371 50 55 0.33722 51 55 0.15801 16 Singlet-A 8.9811 138.05 0.0047 0.000 46 52 0.14366 46 54 0.12913 48 54 0.29969 50 55 -0.18817 51 55 0.49928 17 Singlet-A 9.0184 137.48 0.0069 0.000 46 52 0.11450 47 54 0.16284 48 54 0.44832 49 55 0.18078 51 55 -0.39467 18 Singlet-A 9.0736 136.64 0.0039 0.000 47 53 0.41943 47 54 0.13327 48 53 0.50942 19 Singlet-A 9.0792 136.56 0.0030 0.000 44 52 -0.30526 46 54 -0.15416 47 54 0.47298 48 54 -0.18313 48 55 -0.11093 49 54 0.12155 49 55 0.14535 50 54 -0.11599 50 55 -0.17691 20 Singlet-A 9.0965 136.30 0.0123 0.000 44 52 0.59780 46 54 -0.10615 47 54 0.16944 49 55 0.17552 50 55 -0.11959 51 55 0.10140 PT3416.600S Tue Apr 25 07:19:00 2023 -24.65477 -24.64533 -24.63991 -19.17200 -19.14106 -19.13501 -19.13271 -19.12890 -19.12624 -19.12311 -6.85868 -1.20114 -1.16073 -1.15296 -1.07658 -1.03288 -1.02677 -1.02226 -1.01333 -1.00884 -1.00637 -0.58417 -0.57417 -0.56798 -0.55060 -0.54372 -0.54183 -0.53763 -0.53145 -0.51909 -0.50205 -0.49826 -0.44274 -0.43193 -0.42733 -0.42621 -0.41774 -0.41139 -0.40571 -0.40368 -0.39557 -0.38825 -0.38562 -0.37175 -0.36442 -0.34014 -0.33438 -0.33366 -0.32751 -0.32548 -0.32305 -0.00617 0.02232 0.02354 0.02970 0.06448 0.07098 0.07828 0.09047 0.09929 0.11520 0.12704 0.13408 0.13771 0.13888 0.14341 0.14933 0.15523 0.16473 0.17364 0.17594 0.18052 0.18930 0.19213 0.20072 0.20575 0.22090 0.22308 0.22888 0.23897 0.23961 0.24446 0.24748 0.25505 0.25837 0.26093 0.26608 0.27414 0.27847 0.28434 0.28830 0.29299 0.30233 0.30344 0.31157 0.31223 0.32048 0.33003 0.33793 0.34831 0.37117 0.38185 0.39145 0.39260 0.40937 0.41575 0.43957 0.45643 0.46118 0.47922 0.49903 0.50793 0.52298 0.52500 0.53654 0.54385 0.55104 0.55667 0.56794 0.57859 0.57939 0.59522 0.60600 0.61670 0.62682 0.64149 0.66119 0.66239 0.68573 0.70582 0.76857 0.92190 0.94645 0.95634 0.96064 0.97779 0.99357 0.99668 0.99918 1.01539 1.02252 1.03158 1.04444 1.06127 1.06549 1.08040 1.08589 1.09267 1.09891 1.11096 1.11329 1.13525 1.14864 1.18593 1.19367 1.22461 1.24253 1.25876 1.27733 1.29774 1.30364 1.31133 1.32206 1.33243 1.34252 1.35468 1.35958 1.36888 1.38181 1.38575 1.40515 1.41578 1.41759 1.42890 1.43691 1.44410 1.45334 1.46930 1.49011 1.49397 1.50266 1.51540 1.54398 1.55994 1.58662 1.59426 1.60538 1.62256 1.63181 1.66313 1.68098 1.69194 1.72464 1.74292 1.75796 1.76185 1.78212 1.83589 1.86449 1.89095 1.96973 1.99761 2.01208 2.02803 2.03487 2.06466 2.08554 2.13639 2.16880 2.23425 2.23587 2.26840 2.28239 2.28706 2.29034 2.33550 2.35721 2.38204 2.43367 2.45677 2.50313 2.56221 2.59783 2.60989 2.64969 2.67820 2.69577 2.73012 2.74003 2.75975 2.76445 2.77127 2.81639 2.86199 2.90914 3.07510 3.08141 3.09509 3.11709 3.12163 3.13038 3.13542 3.14246 3.15814 3.16549 3.17635 3.19850 3.21725 3.27327 3.29420 3.30275 3.31686 3.32513 3.35336 3.35930 3.50123 3.53105 3.66445 3.69223 3.70747 3.72140 3.73493 3.78447 3.80573 3.81573 3.83047 3.83735 3.84329 3.85849 3.86863 3.88655 3.89690 3.90722 3.91567 3.92706 3.93466 3.94758 3.95160 3.96061 4.09144 4.20869 4.23756 4.36164 4.64650 4.66062 4.96170 4.99846 5.00656 5.02568 5.04895 5.06717 5.14682 5.29864 5.37383 5.37686 5.41287 5.43245 5.46866 5.55379 5.62245 5.64602 5.65655 5.67032 5.69398 5.75132 5.76038 6.31237 6.33744 6.34780 6.41150 6.41955 6.45696 6.53498 6.63796 6.65285 14.54542 49.86127 49.88388 49.89828 49.92008 49.93459 49.93825 49.96936 66.83253 66.84721 66.85156 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.712410 0.518530 0.495403 0.331840 -0.660076 0.342601 -0.813758 0.527311 0.311289 0.335669 -0.750797 0.423435 -0.633737 0.304704 0.316381 -0.731273 0.368126 0.391467 -0.650476 0.321299 0.347068 1.015608 -0.478763 -0.467710 -0.451733 0.00000 -2.7718 1.4158 -2.6512 4.0886 -87.8222 -80.4937 -51.3104 10.2955 -2.4711 10.8978 -14.6134 -7.2850 21.8984 10.2955 -2.4711 10.8978 -7.0887 -23.3889 22.6716 -0.6284 7.3637 -22.4304 -1.4638 4.3704 -31.7878 -30.6798 -1531.5929 -1255.5109 -432.5095 78.5819 17.2825 46.3658 3.0143 -24.6247 99.0891 -442.8921 -284.9067 -241.8746 39.2527 -7.2666 -4.3777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF113 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0759972 RMSD=7.563e-09 PG=C01 [X(B1F3H14O7)] 0 0.7604677327 1.5672935809 1.2587156188 0 1.4963204261 0.9403005752 1.6014642424 0 1.0044048114 1.8557588332 0.2963744278 0 2.4885326375 -0.3043291774 2.9480707954 0 1.9696692455 -2.0369175991 0.3370586996 0 1.9890582746 -1.5426933427 -0.506978403 0 -1.4553152207 0.2651917218 1.1005779007 0 -0.1071063992 1.0352826523 1.202593547 0 1.0184550136 -2.1297706007 0.5145808212 0 -1.8220740115 0.1046294156 1.9785197044 0 2.6106671967 -0.024802747 2.0316038394 0 2.4300168584 -0.8252452152 1.4753101802 0 -1.3583019165 2.2143214931 -1.9614817352 0 -1.9045345184 2.7641311362 -1.3855995287 0 -1.4612632971 1.3121151712 -1.6156919997 0 1.2984196602 2.2189125472 -1.1461197935 0 1.5437761542 1.348123824 -1.5250333313 0 0.3923844378 2.374371082 -1.4950688217 0 1.5397066241 -0.4396994709 -1.9341568223 0 0.5819667414 -0.5631210154 -1.8192426741 0 1.733721037 -0.7255788531 -2.836058807 0 -1.6167296405 -0.8725454392 0.2271585329 0 -1.1562603304 -0.4818348081 -1.0779312143 0 -0.8376501971 -1.9958425588 0.6435894297 0 -2.9587543344 -1.2875387037 0.1255888157 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7605,1.5673,1.2587;1.4963,.9403,1.6015;1.0044,1.8558,.2964;2.4885,-.3043,2.9481;1.9697,-2.0369,.3371;1.9891,-1.5427,-.507;-1.4553,.2652,1.1006;-.1071,1.0353,1.2026;1.0185,-2.1298,.5146;-1.8221,.1046,1.9785;2.6107,-.0248,2.0316;2.43,-.8252,1.4753;-1.3583,2.2143,-1.9615;-1.9045,2.7641,-1.3856;-1.4613,1.3121,-1.6157;1.2984,2.2189,-1.1461;1.5438,1.3481,-1.525;.3924,2.3744,-1.4951;1.5397,-.4397,-1.9342;.582,-.5631,-1.8192;1.7337,-.7256,-2.8361;-1.6167,-.8725,.2272;-1.1563,-.4818,-1.0779;-.8377,-1.9958,.6436;-2.9588,-1.2875,.1256; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF113 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 813.6265995580 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0264002244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025708 0.000000 1.033837 1.668324 0.000000 3.056649 2.084931 3.728285 0.000000 3.911772 3.269038 4.010776 3.176235 0.000000 3.781419 3.294477 3.628277 3.704104 0.978280 0.000000 2.574912 3.069008 3.037576 4.392211 4.196807 4.209085 0.000000 1.019250 1.655022 1.652232 3.402733 3.807960 3.736643 1.555993 0.000000 3.780023 3.291657 3.991523 3.378644 0.972082 1.526536 3.492675 3.428967 0.000000 3.054018 3.442711 3.726265 4.437184 4.653809 4.839019 0.964922 2.099831 3.899265 0.000000 2.560345 1.535647 3.021194 0.965900 2.707576 3.022381 4.181282 3.032710 3.044239 4.434948 0.000000 2.925500 2.001214 3.257306 1.563266 1.725018 2.153751 4.052812 3.157995 2.148789 4.381571 0.991365 0.000000 3.908644 4.739893 3.287684 6.726473 5.867854 5.237897 3.631078 3.600971 5.536334 4.493272 6.058971 5.949947 0.000000 3.940439 4.880033 3.480820 6.891675 6.405238 5.872033 3.553530 3.594219 6.008729 4.289178 6.312090 6.313221 0.965557 0.000000 3.641898 4.385846 3.167186 6.248337 5.176925 4.613447 2.911049 3.138966 4.746961 3.808748 5.627676 5.409683 0.971673 1.535507 0.000000 2.548967 3.036977 1.516283 4.954343 4.556587 3.877520 4.055580 2.982103 4.663406 4.896023 4.105384 4.173644 2.779030 3.257841 2.942555 0.000000 2.900149 3.153341 1.966250 4.861258 3.886808 3.097020 4.130512 3.203628 4.065924 5.014988 3.958895 3.809333 3.059876 3.730330 3.006622 0.980841 0.000000 2.893128 3.586607 1.962854 5.595602 5.030307 4.343856 3.820996 3.052873 4.971715 4.703336 4.807726 4.817950 1.818807 2.332324 2.139848 0.983276 1.542655 0.000000 3.850931 3.795642 3.245142 4.975414 2.809696 1.858857 4.321648 3.837547 3.020656 5.187186 4.128723 3.544822 3.929762 4.735847 3.489426 2.783422 1.834042 3.070528 0.000000 3.747580 3.846759 3.241183 5.140938 2.957605 2.159052 3.655403 3.487293 2.844582 4.544040 4.385708 3.786565 3.391027 4.176283 2.780779 2.950612 2.159744 2.961400 0.972473 0.000000 4.792876 4.745853 4.123996 5.848363 3.441505 2.481429 5.162237 4.774934 3.702721 6.042606 4.995424 4.368371 4.355285 5.245838 3.981133 3.422778 2.460713 3.634161 0.965814 1.544942 0.000000 3.559212 3.855672 3.784016 4.957763 3.772280 3.740289 1.443386 2.621115 2.933841 2.016012 4.673925 4.235124 3.792846 3.988638 2.862343 4.465546 4.241503 4.188684 3.849900 3.019564 4.542072 0.000000 3.651396 4.029617 3.467208 5.433665 3.767216 3.368150 2.322366 2.933115 3.159300 3.182631 4.905897 4.415694 2.844423 3.345276 1.897490 3.650225 3.292240 3.275701 2.828981 1.891450 3.391521 1.438035 0.000000 3.953265 3.871160 4.283522 4.385812 2.824304 3.085358 2.388017 3.167633 1.865397 2.676399 4.207431 3.569272 4.978248 5.283294 4.054113 5.052723 4.642868 5.018527 3.836428 3.183323 4.509265 1.429047 2.314598 0.000000 4.823552 5.195110 5.061237 6.213376 4.989554 4.994607 2.371056 3.832406 4.083976 2.581381 6.020453 5.574434 4.379536 4.450966 3.468824 5.660033 5.472116 5.221709 5.019715 4.104127 5.577318 1.408391 2.312272 2.295452 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1408,.687,-1.7499;-1.9039,.044,-1.5125;-1.1591,1.4722,-1.0777;-3.1262,-1.6362,-1.6851;-1.9006,-1.713,1.2442;-1.7409,-.8405,1.6568;1.1123,-.5152,-1.4205;-.2588,.1946,-1.6135;-1.0172,-1.973,.9329;1.2634,-1.159,-2.1233;-3.0372,-.8943,-1.0729;-2.6856,-1.2772,-.2288;1.6579,2.7829,-.003;2.0189,2.88,-.8932;1.7211,1.8325,.1893;-1.1137,2.5849,-.0486;-1.2141,2.0856,.7896;-.1595,2.822,-.0621;-1.0176,.8143,2.0969;-.1111,.5622,1.8512;-.9722,1.0826,3.0236;1.5397,-1.0059,-.1321;1.3892,.0703,.8097;.7428,-2.0993,.3278;2.8862,-1.4189,-.1326; 0.7005371 0.6027172 0.4689088 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 4.62D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.081411840961 -860.116339686147 -0.034927845186 -860.116497094833 -0.000157408686 -860.116645372471 -0.000148277638 -860.116653321612 -0.000007949141 -860.116654181710 -0.000000860098 -860.116654199123 -0.000000017413 -860.116654207153 -0.000000008030 -860.116654207224 -0.000000000071 -860.116654207224 0.000000000000 -860.116654207 10 8.571680650105e+02 -3.666335979704e+03 1.135440605344e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1557.700S Tue Apr 25 07:22:17 2023 -24.65290 -24.64347 -24.63807 -19.17130 -19.14066 -19.13470 -19.13247 -19.12869 -19.12439 -19.12289 -6.84853 -1.19757 -1.15791 -1.14996 -1.07542 -1.03176 -1.02562 -1.02104 -1.01119 -1.00715 -1.00514 -0.58103 -0.57275 -0.56671 -0.54923 -0.54178 -0.54058 -0.53583 -0.53020 -0.51703 -0.49922 -0.49541 -0.44178 -0.43139 -0.42711 -0.42520 -0.41669 -0.41122 -0.40574 -0.40340 -0.39492 -0.38776 -0.38529 -0.37097 -0.36334 -0.34023 -0.33457 -0.33366 -0.32731 -0.32535 -0.32319 -0.00656 0.02163 0.02288 0.02893 0.06259 0.06939 0.07676 0.08895 0.09745 0.11330 0.12427 0.13077 0.13427 0.13755 0.14006 0.14650 0.15275 0.16076 0.16754 0.17298 0.17682 0.18618 0.18907 0.19755 0.20152 0.21326 0.21770 0.22073 0.22983 0.23385 0.23761 0.24173 0.24565 0.25119 0.25502 0.25945 0.26456 0.27090 0.27908 0.28099 0.28562 0.28666 0.29569 0.30102 0.30819 0.31064 0.31643 0.32696 0.33610 0.35982 0.37004 0.37544 0.38269 0.40045 0.40242 0.41160 0.43363 0.44378 0.44591 0.45755 0.47207 0.47432 0.47898 0.49732 0.50302 0.51608 0.51870 0.52682 0.53169 0.53544 0.54533 0.55067 0.55901 0.56328 0.58074 0.59565 0.60463 0.61024 0.62233 0.63491 0.63708 0.63848 0.64946 0.65887 0.66394 0.67234 0.68408 0.69284 0.71356 0.72247 0.72692 0.74287 0.76069 0.76613 0.78147 0.79292 0.81277 0.82554 0.83912 0.84191 0.86272 0.87268 0.88198 0.88558 0.89460 0.90541 0.91324 0.92259 0.93397 0.94836 0.94990 0.96234 0.96557 0.97825 0.99066 1.00164 1.00459 1.00970 1.01412 1.02146 1.03409 1.03891 1.04704 1.05259 1.06066 1.07092 1.07593 1.08104 1.09089 1.10005 1.11627 1.12171 1.13067 1.13231 1.14922 1.15201 1.16665 1.17553 1.18959 1.19450 1.20160 1.21765 1.22667 1.23927 1.25125 1.25719 1.26036 1.27289 1.29410 1.30611 1.31271 1.32008 1.32478 1.32755 1.33268 1.34294 1.34819 1.35832 1.36358 1.38801 1.38896 1.39534 1.40818 1.42077 1.43201 1.43457 1.44072 1.45607 1.46217 1.47295 1.48842 1.49974 1.51488 1.52877 1.53684 1.53978 1.55171 1.56512 1.59044 1.60041 1.60765 1.62091 1.63847 1.64366 1.64885 1.66283 1.67592 1.68607 1.70395 1.71301 1.72363 1.74056 1.76351 1.76719 1.77294 1.80725 1.83277 1.84864 1.85653 1.89811 1.90306 1.92925 1.96097 1.98070 2.00593 2.02165 2.05114 2.07424 2.10360 2.14735 2.16374 2.20169 2.21093 2.26005 2.27101 2.29827 2.30620 2.32791 2.33041 2.34351 2.35589 2.39094 2.50975 2.58870 2.60070 2.65600 2.69031 2.69570 2.73857 2.74762 2.76334 2.76836 2.78864 2.80445 2.82239 2.84071 2.84946 2.85013 2.93828 2.94976 2.95710 2.98802 3.01555 3.03285 3.12940 3.14913 3.16217 3.17094 3.19951 3.21777 3.24152 3.24659 3.26654 3.27784 3.30408 3.32426 3.33221 3.34576 3.35256 3.37467 3.39326 3.41375 3.43620 3.44584 3.45800 3.46043 3.46839 3.48633 3.49257 3.49602 3.51093 3.52223 3.54656 3.55116 3.57103 3.60173 3.61535 3.64143 3.65874 3.74177 3.77096 3.79596 3.84897 3.91597 3.92577 3.95051 3.95958 4.02247 4.03636 4.05090 4.07095 4.08286 4.10004 4.10650 4.11719 4.14576 4.16088 4.19807 4.20076 4.22764 4.23331 4.27498 4.31475 4.32289 4.33798 4.34712 4.36585 4.37863 4.43749 4.62135 4.62584 4.63732 4.66320 4.66990 4.67010 4.67726 4.68768 4.70184 4.71623 4.73481 4.74242 4.74468 4.76512 4.79356 4.79719 4.84300 4.86129 4.87419 4.88000 4.89717 4.90478 4.91137 4.92993 4.95044 4.96847 5.00868 5.01490 5.02156 5.03873 5.05295 5.05685 5.06626 5.09971 5.10707 5.10790 5.13503 5.15106 5.16220 5.17520 5.19225 5.21192 5.23191 5.25368 5.26904 5.27886 5.28571 5.29711 5.30145 5.31888 5.32922 5.35277 5.35946 5.36083 5.37529 5.39227 5.40832 5.42184 5.44064 5.45371 5.45667 5.47303 5.49603 5.50797 5.52937 5.54749 5.56052 5.58421 5.59541 5.59648 5.60418 5.61102 5.61490 5.63367 5.63988 5.65423 5.67599 5.72109 5.73645 5.75071 5.75974 5.78658 5.81283 5.85035 5.85806 5.89757 5.92428 5.96032 5.97455 6.09915 6.41640 6.47612 6.49225 6.51316 6.54258 6.60223 6.65250 6.65329 6.65829 6.67401 6.69364 6.70136 6.74604 6.75061 6.76116 6.77670 6.82583 6.85266 6.87177 6.92281 6.93143 6.94486 6.95602 6.98204 7.00679 7.01209 7.02608 7.03789 7.05652 7.06500 7.10308 7.10753 7.12530 7.14824 7.16005 7.22330 7.33064 7.36801 7.38051 7.42998 7.45282 7.64675 8.04870 8.07363 14.35860 14.36105 14.37892 14.38115 14.39263 14.40351 14.40913 14.41544 14.42328 14.43002 14.43287 14.44018 14.44830 14.45301 14.45753 14.46197 14.47783 14.49408 14.50447 14.52358 14.55521 14.66275 14.67241 14.67588 14.67913 14.68930 14.70101 14.85465 14.87904 14.99770 15.03877 15.06307 15.07165 15.08250 15.09304 16.00967 19.34387 19.35481 19.36210 19.37020 19.38663 19.39937 19.41699 19.42743 19.44463 19.49053 19.52776 19.55998 19.60738 19.63389 19.65575 49.99890 50.01698 50.02198 50.04969 50.06048 50.08025 50.17317 66.98203 67.06040 67.07635 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.912729 0.613199 0.624550 0.301325 -0.749165 0.379887 -1.030446 0.689803 0.351349 0.294892 -0.834239 0.511026 -0.702384 0.285974 0.400325 -0.833609 0.398609 0.423510 -0.664057 0.368629 0.300987 1.314415 -0.461582 -0.530184 -0.540085 -0.00000 -3.0399 1.5976 -2.6206 4.3198 -86.4701 -79.2614 -51.0816 10.0581 -2.3611 10.5751 -14.1991 -6.9904 21.1895 10.0581 -2.3611 10.5751 -10.4882 -20.7476 21.7652 -1.1473 7.7618 -21.8083 -2.3472 4.6019 -30.9319 -29.5389 -1516.5147 -1237.2036 -431.7058 77.0322 18.2448 46.7048 2.0251 -24.3966 97.2784 -437.4536 -281.6810 -240.6678 37.7069 -6.9444 -4.2081 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF113 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1166542 RMSD=2.275e-09 Dipole=0.9779041,1.1520716,0.7777285 Quadrupole=-9.3135292,-6.8722078,16.185737,-8.789031,-4.2016211,4.6110616 PG=C01 [X(B1F3H14O7)] 0 0.7604677327 1.5672935809 1.2587156188 0 1.4963204261 0.9403005752 1.6014642424 0 1.0044048114 1.8557588332 0.2963744278 0 2.4885326375 -0.3043291774 2.9480707954 0 1.9696692455 -2.0369175991 0.3370586996 0 1.9890582746 -1.5426933427 -0.506978403 0 -1.4553152207 0.2651917218 1.1005779007 0 -0.1071063992 1.0352826523 1.202593547 0 1.0184550136 -2.1297706007 0.5145808212 0 -1.8220740115 0.1046294156 1.9785197044 0 2.6106671967 -0.024802747 2.0316038394 0 2.4300168584 -0.8252452152 1.4753101802 0 -1.3583019165 2.2143214931 -1.9614817352 0 -1.9045345184 2.7641311362 -1.3855995287 0 -1.4612632971 1.3121151712 -1.6156919997 0 1.2984196602 2.2189125472 -1.1461197935 0 1.5437761542 1.348123824 -1.5250333313 0 0.3923844378 2.374371082 -1.4950688217 0 1.5397066241 -0.4396994709 -1.9341568223 0 0.5819667414 -0.5631210154 -1.8192426741 0 1.733721037 -0.7255788531 -2.836058807 0 -1.6167296405 -0.8725454392 0.2271585329 0 -1.1562603304 -0.4818348081 -1.0779312143 0 -0.8376501971 -1.9958425588 0.6435894297 0 -2.9587543344 -1.2875387037 0.1255888157