Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF130 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:.1321,1.9867,.8959;.6394,1.4372,1.5989;.746,2.1467,.0659;1.6715,-.1873,2.0026;1.982,-1.3074,.696;1.0805,-1.5042,.4062;-1.8355,.5545,.1474;-.6546,1.4099,.59;2.3612,-2.1617,.9298;-2.6204,1.0197,.4597;1.3523,.5329,2.5915;.6537,.124,3.1154;2.5531,.0103,-1.7577;2.5156,-.4611,-.9072;1.8033,-.3683,-2.2614;1.5553,2.3741,-1.1228;.9437,2.573,-1.8413;1.9643,1.4975,-1.3703;.2672,-1.023,-2.9624;-.2064,-1.1848,-2.137;-.1598,-.2415,-3.328;-1.8961,-.8645,.4609;-1.7186,-1.1196,1.827;-3.1094,-1.4171,.0421;-.8327,-1.5037,-.2374; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071878/Gau-26378.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071878/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF13 #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/ CONF130 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 4 5 5 5 7 7 7 11 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 5 11 6 9 14 8 10 22 12 14 15 18 19 17 18 20 21 23 24 25 1.0264 1.0446 1.0223 1.5203 1.456 1.7488 0.9835 0.9671 0.9635 1.8898 1.5238 0.9644 1.4545 0.9643 0.9731 0.9794 1.6458 1.8109 0.9643 0.9985 0.9653 0.9627 1.4011 1.3974 1.4237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 15 15 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 6 9 14 9 14 14 10 22 22 4 12 12 15 18 18 17 18 18 20 21 21 23 24 25 24 25 25 109.6218 106.4551 107.5147 100.8753 117.1571 113.3992 105.0211 95.7482 119.4643 105.4194 121.1548 111.5244 101.3566 105.4957 104.4731 103.4596 102.5988 101.3334 106.7381 107.0309 104.8447 98.3817 103.2861 104.0737 112.4909 110.9439 107.5307 109.2814 107.5652 108.9 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 1 1 5 1 5 13 13 2 3 4 8 14 15 18 2 3 4 8 14 15 18 11 16 11 7 13 19 16 11 16 11 7 13 19 16 6 5 3 5 1 1 2 6 5 3 5 1 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 176.1596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.9827 168.2877 180.3189 170.5298 171.7666 177.9763 181.6313 177.9981 174.032 179.4737 190.8792 183.2425 182.9214 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 14 14 4 4 6 6 9 9 8 8 8 10 10 10 14 14 15 15 14 14 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 16 16 16 16 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 2 12 15 18 15 18 15 18 23 24 25 23 24 25 3 17 3 17 20 21 20 21 113.1914 -14.32 -129.2564 103.2322 -48.6571 -156.7097 66.1666 -41.886 158.5985 47.0651 43.238 -68.2954 -58.3734 48.6193 -171.1772 -64.1845 40.7175 147.7101 -119.6015 -17.1256 -17.2499 85.226 91.6023 -165.9217 52.8859 175.6471 -65.3648 -72.0331 50.728 169.7162 -23.2298 -135.4348 83.0936 -29.1114 28.4038 134.2557 -75.961 29.8909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 798.8362905082 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= 1.54D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 34 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00139 0.00236 0.00266 0.00477 0.00544 0.00669 0.00940 0.01044 0.01425 0.01976 0.02108 0.02383 0.02765 0.02858 0.03083 0.03443 0.03936 0.04353 0.04377 0.04484 0.04703 0.05088 0.05444 0.05869 0.06080 0.06656 0.06662 0.06845 0.07365 0.07717 0.07894 0.08286 0.08698 0.09470 0.09931 0.10432 0.11090 0.11300 0.11907 0.12241 0.12663 0.12777 0.14039 0.15323 0.16358 0.24018 0.25262 0.26099 0.31569 0.38649 0.40411 0.42375 0.44530 0.45194 0.46340 0.47703 0.50442 0.51547 0.52116 0.54211 0.54492 0.54595 0.54705 0.54871 0.55390 0.59357 1.39901 1.68746 -3.82894485e-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 1.93263 1.94441 1.93580 2.93006 2.87754 3.33599 1.86236 1.84010 1.82514 3.53540 2.90583 1.82411 2.74082 1.82600 1.84725 1.85342 3.23124 3.46298 1.82553 1.87771 1.83707 1.82483 2.67165 2.66284 2.73083 1.87724 1.88198 1.90669 1.80259 2.05824 1.91571 1.84703 1.69862 2.07837 1.88376 2.02970 1.94495 1.77380 1.90763 1.84039 1.81082 1.81759 1.74885 1.94157 1.82692 1.84636 1.68192 1.88990 1.82484 1.96574 1.95273 1.87081 1.90613 1.87193 1.89312 3.09504 3.08973 2.91585 3.14273 3.00238 3.00656 3.04187 3.09099 3.18852 3.10595 3.10933 3.29488 3.21159 3.16763 2.06703 -0.12356 -2.17727 1.91532 -1.09892 -3.03527 0.93649 -0.99985 3.04757 1.05582 1.02229 -0.96947 -0.96064 0.99242 -3.00635 -1.05329 0.80386 2.75692 -1.98379 -0.20338 -0.14380 1.63661 1.79867 -2.70411 0.76994 2.92508 -1.28485 -1.39878 0.75636 2.82961 -0.61291 -2.64973 1.24575 -0.79107 0.29563 2.15543 -1.55176 0.30804 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00013 -0.00015 0.00033 0.00070 0.00128 -0.00005 0.00003 0.00003 0.00041 0.00058 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00034 -0.00022 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00042 0.00019 0.00009 -0.00031 -0.00286 0.00634 -0.00026 -0.00189 -0.00145 -0.00066 0.00008 0.00008 -0.00140 -0.00008 0.00007 0.00010 -0.00170 -0.00059 -0.00055 0.00059 -0.00008 0.00054 -0.00013 -0.00011 0.00003 0.00001 -0.00005 -0.00001 -0.00003 0.00005 -0.00057 0.00082 -0.00210 0.00028 -0.00248 -0.00019 0.00022 0.00066 -0.00029 0.00071 0.00002 -0.00170 -0.00012 -0.00018 -0.00269 -0.00230 -0.00196 -0.00158 0.00123 0.00198 0.00155 0.00230 0.00295 0.00292 0.00222 0.00219 -0.00139 -0.00231 0.00034 -0.00058 -0.00206 -0.00298 0.00284 0.00180 0.00278 0.00175 0.00118 0.00014 -0.00037 -0.00035 -0.00032 0.00041 0.00042 0.00046 -0.00094 -0.00064 -0.00138 -0.00108 -0.00251 -0.00247 -0.00059 -0.00056 0.00008 0.00011 0.00014 -0.00053 -0.00057 -0.00109 0.00003 -0.00003 -0.00003 -0.00059 -0.00044 0.00001 0.00006 -0.00001 0.00002 -0.00003 -0.00049 0.00053 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00041 -0.00020 -0.00014 0.00015 0.00314 -0.00701 0.00027 0.00181 0.00195 0.00049 -0.00017 -0.00021 0.00159 0.00001 -0.00006 -0.00010 0.00222 0.00060 0.00067 -0.00089 0.00012 -0.00043 0.00017 0.00011 -0.00005 -0.00003 0.00006 0.00001 0.00005 -0.00003 0.00072 -0.00090 0.00220 -0.00033 0.00272 0.00039 -0.00028 -0.00067 0.00028 -0.00058 -0.00003 0.00162 0.00040 0.00021 0.00282 0.00282 0.00207 0.00207 -0.00156 -0.00242 -0.00190 -0.00276 -0.00333 -0.00322 -0.00254 -0.00243 0.00161 0.00258 -0.00017 0.00080 0.00198 0.00295 -0.00284 -0.00167 -0.00309 -0.00191 -0.00136 -0.00019 0.00010 0.00005 0.00004 -0.00025 -0.00030 -0.00032 0.00108 0.00077 0.00164 0.00133 0.00291 0.00293 0.00043 0.00045 0.00005 -0.00002 -0.00001 -0.00020 0.00013 0.00019 -0.00002 -0.00000 -0.00001 -0.00017 0.00014 0.00001 0.00006 -0.00000 0.00000 -0.00002 -0.00015 0.00031 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00005 0.00001 -0.00001 -0.00005 -0.00016 0.00029 -0.00067 0.00001 -0.00009 0.00050 -0.00017 -0.00010 -0.00013 0.00019 -0.00007 0.00002 -0.00000 0.00052 0.00001 0.00013 -0.00029 0.00004 0.00011 0.00005 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00015 -0.00008 0.00010 -0.00005 0.00023 0.00020 -0.00005 -0.00001 -0.00001 0.00012 -0.00001 -0.00007 0.00028 0.00004 0.00014 0.00052 0.00011 0.00049 -0.00033 -0.00044 -0.00034 -0.00046 -0.00038 -0.00030 -0.00032 -0.00025 0.00022 0.00027 0.00017 0.00022 -0.00008 -0.00003 -0.00001 0.00013 -0.00030 -0.00016 -0.00018 -0.00005 -0.00027 -0.00030 -0.00028 0.00016 0.00012 0.00014 0.00014 0.00013 0.00025 0.00025 0.00040 0.00046 -0.00016 -0.00011 1.93268 1.94439 1.93579 2.92986 2.87767 3.33618 1.86234 1.84010 1.82514 3.53523 2.90597 1.82413 2.74088 1.82600 1.84725 1.85340 3.23109 3.46330 1.82553 1.87772 1.83706 1.82483 2.67166 2.66283 2.73078 1.87725 1.88197 1.90664 1.80243 2.05853 1.91504 1.84704 1.69854 2.07887 1.88359 2.02960 1.94482 1.77399 1.90757 1.84041 1.81082 1.81811 1.74886 1.94169 1.82662 1.84640 1.68204 1.88995 1.82483 1.96572 1.95272 1.87082 1.90612 1.87195 1.89313 3.09518 3.08965 2.91595 3.14268 3.00261 3.00676 3.04181 3.09098 3.18851 3.10607 3.10932 3.29480 3.21186 3.16767 2.06717 -0.12304 -2.17716 1.91581 -1.09925 -3.03571 0.93615 -1.00031 3.04719 1.05552 1.02196 -0.96971 -0.96042 0.99269 -3.00618 -1.05307 0.80378 2.75689 -1.98379 -0.20325 -0.14410 1.63644 1.79849 -2.70416 0.76967 2.92478 -1.28513 -1.39863 0.75648 2.82975 -0.61277 -2.64960 1.24601 -0.79082 0.29603 2.15588 -1.55192 0.30793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000005 0.001237 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.914161e-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 4 5 5 5 7 7 7 11 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 5 11 6 9 14 8 10 22 12 14 15 18 19 17 18 20 21 23 24 25 1.0227 1.0289 1.0244 1.5505 1.5227 1.7653 0.9855 0.9737 0.9658 1.8709 1.5377 0.9653 1.4504 0.9663 0.9775 0.9808 1.7099 1.8325 0.966 0.9936 0.9721 0.9657 1.4138 1.4091 1.4451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 15 15 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 6 9 14 9 14 14 10 22 22 4 12 12 15 18 18 17 18 18 20 21 21 23 24 25 24 25 25 107.5579 107.8296 109.2451 103.281 117.9287 109.7622 105.8269 97.324 119.0817 107.9315 116.293 111.4373 101.6313 109.2993 105.4468 103.7524 104.1403 100.2016 111.2437 104.6746 105.7889 96.367 108.2835 104.5556 112.6289 111.8834 107.1896 109.2134 107.2536 108.4676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 1 1 5 1 5 13 2 3 4 8 14 15 18 2 3 4 8 14 15 11 16 11 7 13 19 16 11 16 11 7 13 19 6 5 3 5 1 1 2 6 5 3 5 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.3325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.0285 167.0659 180.0651 172.0234 172.2631 174.2861 177.1006 182.6889 177.9576 178.1513 188.7826 184.0104 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 14 14 4 4 6 6 9 9 8 8 8 10 10 10 14 14 15 15 14 14 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 16 16 16 16 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 2 12 15 18 15 18 15 18 23 24 25 23 24 25 3 17 3 17 20 21 20 118.4323 -7.0797 -124.7482 109.7397 -62.9637 -173.9082 53.6571 -57.2873 174.613 60.4939 58.5728 -55.5464 -55.0406 56.8615 -172.251 -60.3489 46.0578 157.9599 -113.6626 -11.6531 -8.239 93.7706 103.0562 -154.9343 44.1144 167.5948 -73.6164 -80.1443 43.3361 162.1249 -35.1171 -151.8183 71.3764 -45.3248 16.9383 123.497 -88.9093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0250553280 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:.1321,1.9867,.8959;.6394,1.4372,1.5989;.746,2.1467,.0659;1.6715,-.1873,2.0026;1.982,-1.3074,.696;1.0805,-1.5042,.4062;-1.8355,.5545,.1474;-.6546,1.4099,.59;2.3612,-2.1617,.9298;-2.6204,1.0198,.4597;1.3523,.5329,2.5915;.6537,.124,3.1154;2.5531,.0103,-1.7577;2.5156,-.4611,-.9072;1.8033,-.3683,-2.2614;1.5553,2.3741,-1.1228;.9437,2.573,-1.8413;1.9643,1.4975,-1.3703;.2672,-1.023,-2.9624;-.2064,-1.1848,-2.1369;-.1598,-.2415,-3.328;-1.8961,-.8645,.4609;-1.7186,-1.1196,1.827;-3.1094,-1.4171,.0421;-.8327,-1.5037,-.2374; 0.000000 1.026374 0.000000 1.044628 1.692569 0.000000 2.884554 1.966563 3.170944 0.000000 3.783223 3.186054 3.722288 1.748809 0.000000 3.650383 3.204546 3.681954 2.152180 0.967127 0.000000 2.546132 3.001829 3.034115 4.036217 4.282634 3.578900 0.000000 1.022334 1.641057 1.667100 3.155536 3.787712 3.396551 1.523832 0.000000 4.709456 4.045346 4.681628 2.350500 0.963509 1.531894 5.059910 4.686933 0.000000 2.949873 3.478255 3.571840 4.717834 5.162721 4.479975 0.964411 2.008392 5.929550 0.000000 2.545045 1.520268 3.057799 0.983513 2.715887 2.999819 4.016984 2.966962 3.322622 4.534769 0.000000 2.944106 2.006092 3.660472 1.539879 3.109227 3.189549 3.897500 3.121373 3.594070 4.309846 0.964297 0.000000 4.099834 4.118939 3.339988 3.867381 2.843100 3.024057 4.815119 4.214266 3.460851 5.718508 4.542065 5.231497 0.000000 3.863031 3.661174 3.298272 3.042118 1.889766 2.207408 4.590785 3.973921 2.508148 5.517212 3.818580 4.471082 0.973132 0.000000 4.278667 4.417782 3.586021 4.269906 3.108056 2.988155 4.460375 4.163394 3.702931 5.375942 4.956383 5.520375 0.979351 1.532897 0.000000 2.500138 3.020714 1.455967 4.042653 4.128430 4.195836 4.052412 2.957563 5.043504 4.666438 4.150559 4.882489 2.643194 3.001144 2.979728 0.000000 2.914541 3.635634 1.964282 4.787994 4.751150 4.657648 3.968995 3.133437 5.666228 4.517757 4.896765 5.536312 3.027307 3.542422 3.092980 0.964300 0.000000 2.954906 3.251963 1.992065 3.781665 3.483893 3.598277 4.198946 3.272463 4.340308 4.959536 4.123136 4.870918 1.645822 2.086722 2.073974 0.998462 1.555682 0.000000 4.895120 5.195822 4.409840 5.227009 4.050313 3.498675 4.071951 4.403186 4.564111 4.921601 5.868848 6.197181 2.782776 3.097509 1.810948 4.072269 3.826889 3.430425 0.000000 4.401206 4.641866 4.105913 4.653744 3.581826 2.868085 3.301136 3.790719 4.117303 4.174963 5.266673 5.480905 3.030939 3.073281 2.172799 4.098529 3.940914 3.534767 0.965334 0.000000 4.784413 5.266019 4.247643 5.636644 4.681418 4.132452 3.939512 4.280451 5.307718 4.689560 6.158390 6.504832 3.144638 3.614686 2.237748 3.826975 3.368821 3.371743 0.962655 1.520041 0.000000 3.525906 3.608545 4.025424 3.945027 3.910394 3.045094 1.454483 2.594396 4.475237 2.018642 4.128502 3.811209 5.048055 4.636523 4.619839 4.990905 5.018030 4.882130 4.052662 3.115532 4.214057 0.000000 3.733776 3.485566 4.454705 3.520256 3.874077 3.162485 2.374377 3.010126 4.305278 2.694412 3.570087 2.972221 5.689824 5.083053 5.448251 5.623719 5.846329 5.534961 5.185693 4.243126 5.456641 1.401084 0.000000 4.777240 4.962242 5.250280 5.311525 5.134329 4.206563 2.349744 3.783941 5.591929 2.520293 5.496224 5.097143 6.110670 5.784037 5.526375 6.122916 5.991287 6.019337 4.536961 3.637264 4.630296 1.397401 2.282274 0.000000 3.794483 3.766738 3.988751 3.608553 2.971933 2.018608 2.321649 3.034083 3.463631 3.170138 4.113978 4.012549 4.008427 3.570289 3.512080 4.639473 4.727351 4.256126 2.977717 2.025438 3.405560 1.423733 2.279047 2.295350 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:-.5662,-1.6167,-1.504;-.5567,-2.1491,-.6266;-1.4494,-1.0626,-1.5686;-.723,-2.1163,1.3326;-1.0572,-.5816,2.1016;-.3122,-.0525,1.7845;1.3766,.0236,-1.3699;.2097,-.9533,-1.4486;-.9958,-.5485,3.0626;1.9993,-.2657,-2.0471;-.4947,-2.8513,.7204;.4415,-3.0173,.8815;-2.8968,1.0023,.6215;-2.3924,.4244,1.2203;-2.2942,1.7603,.4751;-2.6535,-.2534,-1.6916;-2.4531,.4487,-2.3215;-2.7817,.2147,-.819;-.9847,2.9697,.1551;-.2235,2.3903,.2842;-1.0258,3.0931,-.7987;2.0478,.2941,-.1083;2.4734,-.8761,.5341;3.1429,1.1414,-.2967;1.1092,.9371,.7476; 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0.7677565 0.5317007 0.4535917 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= 1.50D-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 -1.21301486e+00 -7.52756491e-01 -5.39706740e-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 0.000549282 0.000999225 0.000898930 -0.000335590 0.001428923 -0.001915897 -0.001364752 -0.000366482 0.002466204 0.000716851 -0.001285149 -0.001284594 0.001814670 0.002068685 -0.000627712 -0.005632301 -0.000714165 -0.001337789 -0.000094104 0.002374819 -0.000999209 -0.000445391 -0.000893013 0.000007451 0.001840516 -0.002142963 0.000795138 -0.001174434 -0.000238868 -0.000242861 0.001496006 0.000614369 0.001375026 -0.001521885 -0.000640392 0.002427465 0.002546849 0.000369822 -0.001244732 0.000412330 -0.001696814 0.003048827 -0.001320476 -0.000906266 -0.001215969 0.002117384 0.000994439 -0.000685079 -0.001158860 0.001713445 -0.001870632 0.000238845 0.000130599 -0.000238251 0.002455439 -0.000988368 -0.001705452 -0.002623304 -0.001601014 0.005387497 -0.001453094 0.002483909 -0.002229463 0.002585238 0.006298541 -0.002700694 0.000877225 -0.001067629 0.010082154 -0.008929443 -0.004617558 -0.002639931 0.008402999 -0.002318096 -0.005550426 0.010082154 0.002744122 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074187123413 -860.074195342843 -0.000008219431 -860.074195283572 0.000000059271 -860.074195483026 -0.000000199453 -860.074195483891 -0.000000000865 -860.074195484047 -0.000000000156 -860.074195484046 0.000000000001 -860.074195484 7 8.572743215211e+02 -3.650913877093e+03 1.127683609156e+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) PT14044.200S Tue Apr 25 10:21:55 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 -0.747605 0.495815 0.543381 0.400366 -0.645655 0.324052 -0.847733 0.521036 0.346536 0.332190 -0.684283 0.315143 -0.759086 0.363247 0.397962 -0.740706 0.316033 0.447606 -0.614988 0.315930 0.299223 0.995290 -0.448108 -0.445663 -0.479983 -0.00000 -24.65390 -24.63957 -24.63711 -19.17294 -19.14135 -19.13730 -19.13463 -19.13080 -19.12624 -19.11767 -6.85579 -1.19880 -1.15815 -1.14944 -1.07748 -1.03375 -1.02622 -1.01937 -1.01857 -1.01083 -0.99978 -0.58128 -0.57526 -0.57036 -0.55119 -0.54222 -0.54061 -0.54015 -0.52582 -0.52416 -0.49921 -0.49595 -0.44331 -0.43034 -0.42792 -0.41968 -0.41738 -0.41136 -0.40495 -0.40139 -0.39256 -0.38662 -0.38477 -0.37003 -0.36139 -0.34152 -0.33541 -0.33482 -0.32774 -0.32659 -0.31850 -0.00726 0.02083 0.02314 0.02956 0.05892 0.06992 0.07715 0.08410 0.10119 0.11605 0.12326 0.12988 0.13264 0.13723 0.14015 0.15051 0.15542 0.16577 0.17070 0.17373 0.18247 0.18807 0.19829 0.20420 0.21044 0.21402 0.21831 0.22325 0.23038 0.23450 0.24559 0.24860 0.25592 0.25846 0.26579 0.27009 0.27384 0.28019 0.28330 0.28757 0.29118 0.30025 0.30459 0.30954 0.31782 0.32102 0.32874 0.33613 0.34920 0.35387 0.35987 0.38267 0.39076 0.40601 0.43054 0.43454 0.43727 0.46284 0.47015 0.48598 0.49712 0.51430 0.51529 0.52786 0.54293 0.55009 0.55994 0.56895 0.57867 0.58563 0.59732 0.60073 0.61545 0.63036 0.64372 0.66006 0.67210 0.67802 0.68792 0.77313 0.93245 0.95198 0.96118 0.96918 0.97807 0.98975 0.99447 1.00283 1.00503 1.02269 1.03030 1.03762 1.05531 1.05921 1.06987 1.08947 1.09762 1.10348 1.10919 1.11633 1.12774 1.14964 1.18366 1.20024 1.22036 1.23984 1.26567 1.26960 1.28113 1.30969 1.32331 1.32582 1.33579 1.34442 1.35736 1.37180 1.37473 1.37716 1.38866 1.39688 1.40298 1.40977 1.42135 1.43941 1.44969 1.46835 1.47678 1.48349 1.50109 1.50885 1.52087 1.54291 1.54825 1.57989 1.59370 1.60495 1.63214 1.64263 1.66267 1.66616 1.69034 1.71591 1.72695 1.74671 1.77298 1.79496 1.81961 1.85545 1.88620 1.95795 2.00293 2.00769 2.01702 2.03725 2.04410 2.06927 2.09619 2.13301 2.17421 2.21765 2.25269 2.27658 2.28895 2.31072 2.35431 2.37942 2.40328 2.41726 2.45937 2.47305 2.57530 2.59091 2.61327 2.64483 2.67440 2.70260 2.70658 2.72718 2.75327 2.77347 2.80190 2.81236 2.83290 2.86388 3.07524 3.09023 3.10322 3.11641 3.12280 3.13457 3.14273 3.14837 3.15926 3.17045 3.17746 3.20733 3.21750 3.28127 3.28699 3.29562 3.30541 3.32741 3.33090 3.35395 3.50210 3.53817 3.68228 3.70546 3.70585 3.71278 3.74623 3.78271 3.80723 3.81668 3.82478 3.83739 3.84369 3.85143 3.86854 3.87990 3.90103 3.91119 3.91724 3.92553 3.92862 3.94377 3.95477 3.96490 4.09448 4.21747 4.23883 4.35930 4.64765 4.65369 4.96289 4.99401 5.02027 5.02983 5.04489 5.06500 5.13617 5.29007 5.37414 5.38461 5.39495 5.42154 5.47515 5.55486 5.63510 5.63930 5.65444 5.66020 5.72798 5.74794 5.76858 6.31694 6.33250 6.34257 6.40595 6.41083 6.44791 6.52277 6.61149 6.63693 14.54692 49.86040 49.89455 49.90558 49.91535 49.93194 49.93830 49.95886 66.83095 66.84536 66.85881 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 -0.690571 0.488293 0.522414 0.396170 -0.658443 0.322431 -0.822413 0.515847 0.348840 0.338771 -0.689862 0.315738 -0.750411 0.362243 0.390320 -0.745393 0.327235 0.428339 -0.624516 0.314049 0.299139 0.947251 -0.435876 -0.438580 -0.461017 -0.00000 -1.14868219e+00 -8.85847988e-01 -9.54461068e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9197 -2.2516 -2.4260 4.4136 -98.4463 -75.1883 -47.2238 -6.3027 1.9524 -12.2097 -24.8268 -1.5689 26.3957 -6.3027 1.9524 -12.2097 -7.6604 -35.8499 19.5817 16.5851 -1.6631 -29.9229 -1.1753 1.0168 -14.4173 21.4072 -1884.5423 -1036.1522 -391.9241 -33.9850 41.6924 -44.8028 -78.3256 -11.5365 -63.0360 -474.6498 -306.2327 -248.1064 -45.7314 35.0401 -18.4825 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0741955 2.076E-9 1.047E-5 -9.3703098,5.18962,4.1806898,-15.9882008,6.9149626,-10.0256764 C01 [X(B1F3H14O7)] 0.611851 1.5875702 0.3470629 -0.000008212 0.000010167 -0.000012855 -0.000007374 -0.000012023 0.000011804 -0.000016903 -0.000004008 0.000009386 -0.000012428 0.000015919 0.000011410 0.000011996 -0.000015727 -0.000005634 0.000009089 0.000008538 0.000002695 0.000007208 -0.000018073 -0.000027218 -0.000002949 0.000002199 -0.000001545 -0.000003459 0.000012293 0.000019144 -0.000009336 -0.000010904 -0.000003158 -0.000013527 0.000001973 0.000001897 -0.000014833 0.000005307 -0.000001339 -0.000003327 0.000012712 0.000023618 0.000002402 0.000000190 0.000004818 0.000011466 0.000003320 0.000004272 0.000004766 0.000000057 -0.000008853 -0.000000743 0.000001704 0.000007372 0.000004258 0.000013161 0.000002590 0.000017194 -0.000003522 0.000003729 0.000011674 0.000002658 -0.000010879 0.000012550 -0.000008545 0.000001260 -0.000008872 0.000015188 0.000010037 -0.000005141 -0.000006738 -0.000017982 0.000001882 -0.000012713 -0.000015262 0.000012621 -0.000013132 -0.000009307 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:.0412,1.9557,.7763;.5455,1.4412,1.5022;.7112,2.1694,.0251;1.6108,-.1739,2.0002;1.8872,-1.388,.7489;.9864,-1.6311,.4703;-1.8108,.4148,-.0945;-.6928,1.3424,.4096;2.3151,-2.2145,1.0072;-2.6566,.8435,.0857;1.3703,.6225,2.5286;.7838,.3011,3.226;2.488,-.0806,-1.6936;2.4107,-.5509,-.8402;1.6841,-.3542,-2.1843;1.7775,2.4381,-1.0282;1.3973,2.8535,-1.8131;2.0778,1.5364,-1.3181;.0494,-.8351,-2.8588;-.3369,-1.119,-2.0131;-.4325,-.0302,-3.0877;-1.7897,-.9469,.4046;-1.5375,-1.013,1.7941;-2.9883,-1.63,.1178;-.7035,-1.629,-.2611; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-BF3/ CONF130 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:.0412,1.9557,.7763;.5455,1.4412,1.5022;.7112,2.1694,.0251;1.6108,-.1739,2.0002;1.8872,-1.3881,.7489;.9864,-1.6311,.4703;-1.8108,.4148,-.0945;-.6928,1.3424,.4096;2.3151,-2.2145,1.0072;-2.6566,.8435,.0857;1.3703,.6225,2.5286;.7838,.3011,3.226;2.488,-.0806,-1.6936;2.4107,-.5509,-.8402;1.6841,-.3542,-2.1843;1.7775,2.4381,-1.0282;1.3973,2.8535,-1.8131;2.0778,1.5364,-1.3181;.0494,-.8351,-2.8588;-.3369,-1.119,-2.0131;-.4325,-.0302,-3.0877;-1.7897,-.9469,.4046;-1.5375,-1.013,1.7941;-2.9883,-1.63,.1178;-.7035,-1.629,-.2611; Optimization 7H2O-BF3/ CONF130 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/CONF130/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 4 5 5 5 7 7 7 11 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 5 11 6 9 14 8 10 22 12 14 15 18 19 17 18 20 21 23 24 25 1.0227 1.0289 1.0244 1.5505 1.5227 1.7653 0.9855 0.9737 0.9658 1.8709 1.5377 0.9653 1.4504 0.9663 0.9775 0.9808 1.7099 1.8325 0.966 0.9936 0.9721 0.9657 1.4138 1.4091 1.4451 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 15 15 20 7 7 7 23 23 24 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 6 9 14 9 14 14 10 22 22 4 12 12 15 18 18 17 18 18 20 21 21 23 24 25 24 25 25 107.5579 107.8296 109.2451 103.281 117.9287 109.7622 105.8269 97.324 119.0817 107.9315 116.293 111.4373 101.6313 109.2993 105.4468 103.7524 104.1403 100.2016 111.2437 104.6746 105.7889 96.367 108.2835 104.5556 112.6289 111.8834 107.1896 109.2134 107.2536 108.4676 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 1 1 5 1 5 13 13 2 3 4 8 14 15 18 2 3 4 8 14 15 18 11 16 11 7 13 19 16 11 16 11 7 13 19 16 6 5 3 5 1 1 2 6 5 3 5 1 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.3325 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.0285 167.0659 180.0651 172.0234 172.2631 174.2861 177.1006 182.6889 177.9576 178.1513 188.7826 184.0104 181.492 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 14 14 4 4 6 6 9 9 8 8 8 10 10 10 14 14 15 15 14 14 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 11 11 13 13 13 13 13 13 22 22 22 22 22 22 16 16 16 16 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 12 2 12 2 12 15 18 15 18 15 18 23 24 25 23 24 25 3 17 3 17 20 21 20 21 118.4323 -7.0797 -124.7482 109.7397 -62.9637 -173.9082 53.6571 -57.2873 174.613 60.4939 58.5728 -55.5464 -55.0406 56.8615 -172.251 -60.3489 46.0578 157.9599 -113.6626 -11.6531 -8.239 93.7706 103.0562 -154.9343 44.1144 167.5948 -73.6164 -80.1443 43.3361 162.1249 -35.1171 -151.8183 71.3764 -45.3248 16.9383 123.497 -88.9093 17.6493 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00128 0.00132 0.00182 0.00298 0.00388 0.00463 0.00532 0.00594 0.00652 0.00739 0.00784 0.00834 0.00978 0.01004 0.01100 0.01129 0.01175 0.01349 0.01406 0.01494 0.01537 0.01647 0.01735 0.01935 0.02323 0.02424 0.02569 0.02762 0.02971 0.03248 0.03442 0.03732 0.03814 0.04901 0.05100 0.05548 0.06091 0.06205 0.06681 0.06754 0.07680 0.08213 0.09468 0.09826 0.13119 0.16369 0.18262 0.19268 0.25819 0.27443 0.33511 0.34887 0.35049 0.36248 0.38735 0.42221 0.45020 0.47028 0.47305 0.47949 0.49081 0.52297 0.52399 0.52558 0.52576 0.52605 1.12938 1.16482 Angle between quadratic step and forces= 59.95 degrees. 1 2 0.00088204 0.00000073 0.00000043 0.00000017 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 1.93263 1.94441 1.93580 2.93006 2.87754 3.33599 1.86236 1.84010 1.82514 3.53540 2.90583 1.82411 2.74082 1.82600 1.84725 1.85342 3.23124 3.46298 1.82553 1.87771 1.83707 1.82483 2.67165 2.66284 2.73083 1.87724 1.88198 1.90669 1.80259 2.05824 1.91571 1.84703 1.69862 2.07837 1.88376 2.02970 1.94495 1.77380 1.90763 1.84039 1.81082 1.81759 1.74885 1.94157 1.82692 1.84636 1.68192 1.88990 1.82484 1.96574 1.95273 1.87081 1.90613 1.87193 1.89312 3.09504 3.08973 2.91585 3.14273 3.00238 3.00656 3.04187 3.09099 3.18852 3.10595 3.10933 3.29488 3.21159 3.16763 2.06703 -0.12356 -2.17727 1.91532 -1.09892 -3.03527 0.93649 -0.99985 3.04757 1.05582 1.02229 -0.96947 -0.96064 0.99242 -3.00635 -1.05329 0.80386 2.75692 -1.98379 -0.20338 -0.14380 1.63661 1.79867 -2.70411 0.76994 2.92508 -1.28485 -1.39878 0.75636 2.82961 -0.61291 -2.64973 1.24575 -0.79107 0.29563 2.15543 -1.55176 0.30804 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00014 -0.00009 -0.00076 0.00062 0.00030 -0.00002 -0.00002 -0.00001 -0.00015 0.00055 0.00003 -0.00003 -0.00000 -0.00002 -0.00000 -0.00032 -0.00025 -0.00001 -0.00000 -0.00001 -0.00001 -0.00005 0.00004 0.00006 -0.00000 -0.00003 -0.00009 -0.00019 -0.00070 -0.00141 0.00005 -0.00020 0.00231 -0.00060 -0.00020 -0.00022 0.00031 -0.00014 0.00000 0.00006 0.00140 0.00059 -0.00009 -0.00064 0.00003 -0.00010 0.00049 -0.00005 0.00005 -0.00001 0.00002 -0.00002 -0.00000 -0.00005 0.00031 -0.00018 0.00041 -0.00001 0.00008 0.00051 -0.00038 -0.00007 -0.00006 0.00003 -0.00014 -0.00010 0.00036 0.00005 0.00010 0.00109 0.00005 0.00104 -0.00069 -0.00085 -0.00073 -0.00089 -0.00063 -0.00022 -0.00048 -0.00007 0.00040 0.00046 0.00093 0.00099 -0.00020 -0.00014 -0.00031 0.00060 -0.00080 0.00011 -0.00014 0.00077 -0.00052 -0.00051 -0.00056 0.00066 0.00067 0.00062 -0.00020 0.00025 0.00034 0.00078 0.00109 0.00111 -0.00059 -0.00056 0.00019 -0.00014 -0.00009 -0.00076 0.00062 0.00030 -0.00002 -0.00002 -0.00001 -0.00015 0.00055 0.00003 -0.00003 -0.00000 -0.00002 -0.00000 -0.00032 -0.00025 -0.00001 -0.00000 -0.00001 -0.00001 -0.00005 0.00004 0.00006 -0.00000 -0.00003 -0.00009 -0.00019 -0.00069 -0.00141 0.00005 -0.00020 0.00231 -0.00060 -0.00020 -0.00022 0.00031 -0.00014 0.00000 0.00006 0.00140 0.00059 -0.00009 -0.00064 0.00003 -0.00010 0.00049 -0.00005 0.00005 -0.00001 0.00002 -0.00002 -0.00000 -0.00005 0.00031 -0.00018 0.00041 -0.00001 0.00008 0.00051 -0.00038 -0.00007 -0.00006 0.00003 -0.00014 -0.00010 0.00036 0.00005 0.00010 0.00109 0.00005 0.00103 -0.00069 -0.00085 -0.00073 -0.00089 -0.00063 -0.00022 -0.00048 -0.00007 0.00040 0.00046 0.00093 0.00099 -0.00020 -0.00014 -0.00031 0.00060 -0.00080 0.00011 -0.00014 0.00077 -0.00052 -0.00051 -0.00056 0.00066 0.00067 0.00062 -0.00020 0.00025 0.00034 0.00078 0.00109 0.00111 -0.00059 -0.00056 1.93282 1.94428 1.93571 2.92929 2.87816 3.33629 1.86235 1.84008 1.82513 3.53526 2.90638 1.82414 2.74079 1.82600 1.84722 1.85342 3.23092 3.46273 1.82552 1.87770 1.83705 1.82483 2.67161 2.66288 2.73089 1.87724 1.88195 1.90660 1.80241 2.05755 1.91430 1.84707 1.69842 2.08068 1.88316 2.02949 1.94473 1.77411 1.90750 1.84040 1.81088 1.81899 1.74944 1.94148 1.82627 1.84639 1.68182 1.89039 1.82478 1.96580 1.95273 1.87083 1.90612 1.87193 1.89307 3.09534 3.08955 2.91626 3.14272 3.00245 3.00707 3.04148 3.09092 3.18846 3.10597 3.10919 3.29478 3.21195 3.16768 2.06713 -0.12248 -2.17722 1.91635 -1.09962 -3.03612 0.93576 -1.00074 3.04695 1.05560 1.02181 -0.96954 -0.96024 0.99288 -3.00541 -1.05230 0.80366 2.75678 -1.98410 -0.20278 -0.14460 1.63671 1.79853 -2.70335 0.76942 2.92457 -1.28541 -1.39812 0.75703 2.83023 -0.61311 -2.64948 1.24609 -0.79028 0.29671 2.15654 -1.55235 0.30747 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000005 0.002784 0.000882 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.793117e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 805.8962605438 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) -0.0256278555 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.022702 0.000000 1.028940 1.655152 0.000000 2.914900 1.997879 3.193937 0.000000 3.819554 3.220654 3.816078 1.765330 0.000000 3.721880 3.270916 3.836413 2.203258 0.973739 0.000000 2.561764 3.025721 3.074607 4.054818 4.199555 3.511223 0.000000 1.024383 1.654336 1.674190 3.183665 3.771860 3.415464 1.537699 0.000000 4.755453 4.091591 4.770297 2.376206 0.965825 1.547247 5.014894 4.696390 0.000000 2.998675 3.552022 3.619870 4.786559 5.105453 4.420761 0.965280 2.051892 5.909144 0.000000 2.571855 1.550520 3.015740 0.985520 2.734377 3.076220 4.128327 3.043799 3.355000 4.715128 0.000000 3.048003 2.080421 3.706959 1.553131 3.194828 3.371804 4.215542 3.346162 3.687352 4.689580 0.966279 0.000000 4.029067 4.037665 3.342688 3.797690 2.834863 3.056371 4.613202 4.070132 3.446439 5.521474 4.423863 5.220428 0.000000 3.809271 3.596499 3.322265 2.974873 1.870855 2.216469 4.394219 3.844284 2.487859 5.336585 3.715927 4.461725 0.977521 0.000000 4.098751 4.255669 3.492400 4.189053 3.116722 3.027223 4.143960 3.905980 3.747606 5.042720 4.823275 5.523757 0.980788 1.540562 0.000000 2.550176 2.985726 1.522730 4.002631 4.220117 4.407916 4.223889 3.061088 5.106691 4.841973 4.014049 4.863351 2.700224 3.061127 3.023631 0.000000 3.057779 3.702920 2.077959 4.873568 4.979400 5.049192 4.380962 3.404800 5.872026 4.907132 4.881420 5.681887 3.132460 3.682848 3.241787 0.966030 0.000000 2.951233 3.211101 2.018074 3.762148 3.586211 3.797676 4.228014 3.270920 4.419511 4.986516 4.016505 4.883537 1.709899 2.167018 2.116541 0.993640 1.562975 0.000000 4.582795 4.944279 4.216828 5.146339 4.086381 3.548805 3.558569 3.996846 4.688443 4.337076 5.735237 6.233388 2.805961 3.119438 1.832532 4.129279 4.063936 3.480220 0.000000 4.168559 4.437377 4.008234 4.559928 3.556293 2.860091 2.864517 3.471957 4.165894 3.692883 5.154972 5.542621 3.026556 3.040925 2.167565 4.253610 4.339086 3.655751 0.972134 0.000000 4.370161 4.918204 3.979418 5.484744 4.684466 4.151530 3.325131 3.766024 5.393355 3.972446 5.934532 6.438336 3.236551 3.661437 2.324003 3.901052 3.645323 3.447825 0.965661 1.532775 0.000000 3.451845 3.515769 4.013650 3.834952 3.719200 2.859904 1.450379 2.538492 4.338067 2.014629 4.118228 4.017564 4.842661 4.398782 4.372721 5.122067 5.433043 4.908313 3.747585 2.825840 3.857227 0.000000 3.513085 3.232232 4.279464 3.264749 3.600216 2.916285 2.383334 2.859802 4.111574 2.760045 3.416109 3.027516 5.407256 4.768792 5.161461 5.555618 6.047760 5.408852 4.919302 3.993428 5.100888 1.413778 0.000000 4.740126 4.882260 5.303776 5.178380 4.922095 3.990271 2.369111 3.766911 5.409075 2.495867 5.466550 5.255396 5.972561 5.588469 5.362676 6.369882 6.562294 6.144347 4.326607 3.439730 4.400726 1.409114 2.301210 0.000000 3.805349 3.754381 4.063363 3.547791 2.790988 1.841326 2.330394 3.046178 3.326083 3.169903 4.141520 4.254112 3.825579 3.345961 3.320267 4.825425 5.187925 4.344211 2.818696 1.861149 3.258698 1.445093 2.301956 2.316024 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:-.7744,-1.35,-1.5909;-.7761,-1.9505,-.763;-1.6411,-.7957,-1.574;-.8157,-2.083,1.2301;-.8326,-.5758,2.149;-.0306,-.1172,1.8413;1.2679,.1855,-1.407;.0305,-.7204,-1.52;-.7523,-.6309,3.1099;1.8403,.0023,-2.1623;-.8321,-2.7874,.541;-.0018,-3.2702,.6466;-2.5878,1.2583,.8873;-2.0812,.6035,1.407;-1.9108,1.9131,.6138;-2.9503,-.0265,-1.4598;-3.0249,.6424,-2.1527;-2.8734,.476,-.606;-.4824,2.9166,.0563;.2002,2.2553,.2608;-.4991,2.9577,-.9084;2.0013,.1183,-.1575;2.1871,-1.2086,.2936;3.2542,.7568,-.2489;1.2103,.8031,.8394; 0.7677565 0.5317007 0.4535917 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= 1.50D-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 -860.074195484061 -860.074195484 1 8.572743190959e+02 -3.650913872926e+03 1.127683607414e+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= 3.43D+01 9.64D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.88D+00 1.50D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.12D-02 2.06D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.02D-04 8.31D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.84D-07 4.99D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.20D-10 1.33D-06. 3 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.84D-13 3.41D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.16D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 432 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.940 -0.528 93.494 -0.225 -2.226 93.247 87.895 -0.731 87.791 -0.413 -2.515 88.702 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4042.200S Tue Apr 25 10:30:22 2023 -24.65390 -24.63957 -24.63711 -19.17294 -19.14136 -19.13730 -19.13463 -19.13080 -19.12624 -19.11767 -6.85579 -1.19880 -1.15815 -1.14944 -1.07748 -1.03375 -1.02622 -1.01937 -1.01857 -1.01083 -0.99978 -0.58128 -0.57526 -0.57036 -0.55119 -0.54222 -0.54061 -0.54015 -0.52582 -0.52416 -0.49921 -0.49595 -0.44331 -0.43034 -0.42792 -0.41968 -0.41738 -0.41136 -0.40495 -0.40139 -0.39256 -0.38662 -0.38477 -0.37003 -0.36139 -0.34152 -0.33541 -0.33482 -0.32774 -0.32659 -0.31850 -0.00726 0.02083 0.02314 0.02956 0.05892 0.06992 0.07715 0.08410 0.10119 0.11605 0.12326 0.12988 0.13264 0.13723 0.14015 0.15051 0.15542 0.16577 0.17070 0.17373 0.18247 0.18807 0.19829 0.20420 0.21044 0.21402 0.21831 0.22325 0.23038 0.23450 0.24559 0.24860 0.25592 0.25846 0.26579 0.27009 0.27384 0.28019 0.28330 0.28757 0.29118 0.30025 0.30459 0.30954 0.31782 0.32102 0.32874 0.33613 0.34920 0.35387 0.35987 0.38267 0.39076 0.40601 0.43054 0.43454 0.43727 0.46284 0.47015 0.48598 0.49712 0.51430 0.51529 0.52786 0.54293 0.55009 0.55994 0.56895 0.57867 0.58563 0.59732 0.60073 0.61545 0.63036 0.64372 0.66006 0.67210 0.67802 0.68792 0.77313 0.93245 0.95198 0.96118 0.96918 0.97807 0.98975 0.99447 1.00283 1.00503 1.02269 1.03030 1.03762 1.05531 1.05921 1.06987 1.08947 1.09762 1.10348 1.10919 1.11633 1.12774 1.14964 1.18366 1.20024 1.22036 1.23984 1.26567 1.26960 1.28113 1.30969 1.32331 1.32582 1.33579 1.34442 1.35736 1.37180 1.37473 1.37716 1.38866 1.39688 1.40298 1.40977 1.42135 1.43941 1.44969 1.46835 1.47678 1.48349 1.50109 1.50885 1.52087 1.54291 1.54825 1.57989 1.59370 1.60495 1.63214 1.64263 1.66267 1.66616 1.69034 1.71591 1.72695 1.74671 1.77298 1.79496 1.81961 1.85545 1.88620 1.95795 2.00293 2.00769 2.01702 2.03725 2.04410 2.06927 2.09619 2.13301 2.17421 2.21765 2.25269 2.27658 2.28895 2.31072 2.35431 2.37942 2.40328 2.41726 2.45937 2.47305 2.57530 2.59091 2.61327 2.64483 2.67440 2.70260 2.70658 2.72718 2.75327 2.77347 2.80190 2.81236 2.83290 2.86388 3.07524 3.09023 3.10322 3.11641 3.12280 3.13457 3.14273 3.14837 3.15926 3.17045 3.17746 3.20733 3.21750 3.28127 3.28699 3.29562 3.30541 3.32741 3.33090 3.35395 3.50210 3.53817 3.68228 3.70546 3.70585 3.71278 3.74623 3.78271 3.80723 3.81668 3.82478 3.83739 3.84369 3.85143 3.86854 3.87990 3.90103 3.91119 3.91724 3.92553 3.92862 3.94377 3.95477 3.96490 4.09448 4.21747 4.23883 4.35930 4.64765 4.65369 4.96289 4.99401 5.02027 5.02983 5.04489 5.06500 5.13617 5.29007 5.37414 5.38461 5.39495 5.42154 5.47515 5.55486 5.63510 5.63930 5.65444 5.66020 5.72798 5.74794 5.76858 6.31694 6.33250 6.34257 6.40595 6.41083 6.44791 6.52277 6.61149 6.63693 14.54692 49.86040 49.89455 49.90558 49.91535 49.93194 49.93830 49.95886 66.83095 66.84536 66.85881 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 -0.690571 0.488293 0.522414 0.396170 -0.658443 0.322431 -0.822413 0.515847 0.348840 0.338771 -0.689862 0.315738 -0.750411 0.362243 0.390320 -0.745393 0.327235 0.428339 -0.624516 0.314049 0.299139 0.947251 -0.435876 -0.438580 -0.461016 -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 0.835983 0.012828 -0.483642 0.022047 0.002153 0.010181 -0.011329 0.947251 -0.435876 -0.438580 -0.461016 -0.00000 -1.14868254e+00 -8.85847507e-01 -9.54460703e-01 9.39396156e+01 -5.27853842e-01 9.34943112e+01 -2.25415013e-01 -2.22642970e+00 9.32471944e+01 -16.2737 -5.2590 -0.0009 -0.0002 0.0010 4.9183 29.1985 45.5127 48.3896 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 27.7281 44.8728 47.2192 48.3919 62.5818 67.8097 77.3383 85.6086 114.3559 153.0098 157.1462 181.1990 192.6051 217.5098 230.5733 235.2597 242.2927 281.3252 286.1897 305.6106 328.9135 331.1923 351.2194 357.3963 364.6775 391.1338 400.3843 458.9434 477.3144 490.0764 502.6169 514.2434 531.3934 578.5603 631.4071 663.6732 702.6673 736.0435 757.0028 819.5131 862.2067 871.5140 957.7402 995.1345 1015.5451 1024.2055 1132.4215 1334.3134 1591.2023 1616.8188 1621.7103 1636.2248 1662.9273 1697.6359 1750.9194 2512.7470 2606.8274 2783.9003 3218.7729 3401.3451 3485.3789 3557.9452 3651.5233 3684.5019 3814.5642 3817.5850 3822.6569 3830.0003 3831.4985 5.3054 8.5407 7.2708 6.4462 6.0579 8.5079 6.2376 5.5307 6.6021 6.9870 6.1702 4.8813 6.8969 4.4274 6.5750 1.1522 4.3388 1.3445 2.9015 3.7694 1.1690 2.1694 2.5321 1.2568 1.1922 2.2392 1.1718 1.0862 1.1251 6.9517 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-0.000005631 0.000009048 0.000008533 0.000002683 0.000007198 -0.000018068 -0.000027198 -0.000003000 0.000002148 -0.000001575 -0.000003446 0.000012274 0.000019151 -0.000009318 -0.000010919 -0.000003162 -0.000013551 0.000001948 0.000001878 -0.000014813 0.000005314 -0.000001355 -0.000003345 0.000012705 0.000023635 0.000002407 0.000000201 0.000004795 0.000011481 0.000003319 0.000004275 0.000004757 0.000000061 -0.000008836 -0.000000748 0.000001707 0.000007368 0.000004263 0.000013147 0.000002588 0.000017168 -0.000003491 0.000003755 0.000011680 0.000002669 -0.000010915 0.000012564 -0.000008584 0.000001269 -0.000008828 0.000015202 0.000009988 -0.000005140 -0.000006740 -0.000017957 0.000001861 -0.000012725 -0.000015263 0.000012605 -0.000013117 -0.000009288 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:.0412,1.9557,.7763;.5455,1.4412,1.5022;.7112,2.1694,.0251;1.6108,-.1739,2.0002;1.8872,-1.388,.7489;.9864,-1.6311,.4703;-1.8108,.4148,-.0945;-.6928,1.3424,.4096;2.3151,-2.2145,1.0072;-2.6566,.8435,.0857;1.3703,.6225,2.5286;.7838,.3011,3.226;2.488,-.0806,-1.6936;2.4107,-.5509,-.8402;1.6841,-.3542,-2.1843;1.7775,2.4381,-1.0282;1.3973,2.8535,-1.8131;2.0778,1.5364,-1.3181;.0494,-.8351,-2.8588;-.3369,-1.119,-2.0131;-.4325,-.0302,-3.0877;-1.7897,-.9469,.4046;-1.5375,-1.013,1.7941;-2.9883,-1.63,.1178;-.7035,-1.629,-.2611; 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:.0412,1.9557,.7763;.5455,1.4412,1.5022;.7112,2.1694,.0251;1.6108,-.1739,2.0002;1.8872,-1.3881,.7489;.9864,-1.6311,.4703;-1.8108,.4148,-.0945;-.6928,1.3424,.4096;2.3151,-2.2145,1.0072;-2.6566,.8435,.0857;1.3703,.6225,2.5286;.7838,.3011,3.226;2.488,-.0806,-1.6936;2.4107,-.5509,-.8402;1.6841,-.3542,-2.1843;1.7775,2.4381,-1.0282;1.3973,2.8535,-1.8131;2.0778,1.5364,-1.3181;.0494,-.8351,-2.8588;-.3369,-1.119,-2.0131;-.4325,-.0302,-3.0877;-1.7897,-.9469,.4046;-1.5375,-1.013,1.7941;-2.9883,-1.63,.1178;-.7035,-1.629,-.2611; 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/ CONF130 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 51 805.8962605438 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) -0.0256278555 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.022702 0.000000 1.028940 1.655152 0.000000 2.914900 1.997879 3.193937 0.000000 3.819554 3.220654 3.816078 1.765330 0.000000 3.721880 3.270916 3.836413 2.203258 0.973739 0.000000 2.561764 3.025721 3.074607 4.054818 4.199555 3.511223 0.000000 1.024383 1.654336 1.674190 3.183665 3.771860 3.415464 1.537699 0.000000 4.755453 4.091591 4.770297 2.376206 0.965825 1.547247 5.014894 4.696390 0.000000 2.998675 3.552022 3.619870 4.786559 5.105453 4.420761 0.965280 2.051892 5.909144 0.000000 2.571855 1.550520 3.015740 0.985520 2.734377 3.076220 4.128327 3.043799 3.355000 4.715128 0.000000 3.048003 2.080421 3.706959 1.553131 3.194828 3.371804 4.215542 3.346162 3.687352 4.689580 0.966279 0.000000 4.029067 4.037665 3.342688 3.797690 2.834863 3.056371 4.613202 4.070132 3.446439 5.521474 4.423863 5.220428 0.000000 3.809271 3.596499 3.322265 2.974873 1.870855 2.216469 4.394219 3.844284 2.487859 5.336585 3.715927 4.461725 0.977521 0.000000 4.098751 4.255669 3.492400 4.189053 3.116722 3.027223 4.143960 3.905980 3.747606 5.042720 4.823275 5.523757 0.980788 1.540562 0.000000 2.550176 2.985726 1.522730 4.002631 4.220117 4.407916 4.223889 3.061088 5.106691 4.841973 4.014049 4.863351 2.700224 3.061127 3.023631 0.000000 3.057779 3.702920 2.077959 4.873568 4.979400 5.049192 4.380962 3.404800 5.872026 4.907132 4.881420 5.681887 3.132460 3.682848 3.241787 0.966030 0.000000 2.951233 3.211101 2.018074 3.762148 3.586211 3.797676 4.228014 3.270920 4.419511 4.986516 4.016505 4.883537 1.709899 2.167018 2.116541 0.993640 1.562975 0.000000 4.582795 4.944279 4.216828 5.146339 4.086381 3.548805 3.558569 3.996846 4.688443 4.337076 5.735237 6.233388 2.805961 3.119438 1.832532 4.129279 4.063936 3.480220 0.000000 4.168559 4.437377 4.008234 4.559928 3.556293 2.860091 2.864517 3.471957 4.165894 3.692883 5.154972 5.542621 3.026556 3.040925 2.167565 4.253610 4.339086 3.655751 0.972134 0.000000 4.370161 4.918204 3.979418 5.484744 4.684466 4.151530 3.325131 3.766024 5.393355 3.972446 5.934532 6.438336 3.236551 3.661437 2.324003 3.901052 3.645323 3.447825 0.965661 1.532775 0.000000 3.451845 3.515769 4.013650 3.834952 3.719200 2.859904 1.450379 2.538492 4.338067 2.014629 4.118228 4.017564 4.842661 4.398782 4.372721 5.122067 5.433043 4.908313 3.747585 2.825840 3.857227 0.000000 3.513085 3.232232 4.279464 3.264749 3.600216 2.916285 2.383334 2.859802 4.111574 2.760045 3.416109 3.027516 5.407256 4.768792 5.161461 5.555618 6.047760 5.408852 4.919302 3.993428 5.100888 1.413778 0.000000 4.740126 4.882260 5.303776 5.178380 4.922095 3.990271 2.369111 3.766911 5.409075 2.495867 5.466550 5.255396 5.972561 5.588469 5.362676 6.369882 6.562294 6.144347 4.326607 3.439730 4.400726 1.409114 2.301210 0.000000 3.805349 3.754381 4.063363 3.547791 2.790988 1.841326 2.330394 3.046178 3.326083 3.169903 4.141520 4.254112 3.825579 3.345961 3.320267 4.825425 5.187925 4.344211 2.818696 1.861149 3.258698 1.445093 2.301956 2.316024 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:-.7744,-1.35,-1.5909;-.7761,-1.9505,-.763;-1.6411,-.7957,-1.574;-.8157,-2.083,1.2301;-.8326,-.5758,2.149;-.0306,-.1172,1.8413;1.2679,.1855,-1.407;.0305,-.7204,-1.52;-.7523,-.6309,3.1099;1.8403,.0023,-2.1623;-.8321,-2.7874,.541;-.0018,-3.2702,.6466;-2.5878,1.2583,.8873;-2.0812,.6035,1.407;-1.9108,1.9131,.6138;-2.9503,-.0265,-1.4598;-3.0249,.6424,-2.1527;-2.8734,.476,-.606;-.4824,2.9166,.0563;.2002,2.2553,.2608;-.4991,2.9577,-.9084;2.0013,.1183,-.1575;2.1871,-1.2086,.2936;3.2542,.7568,-.2489;1.2103,.8031,.8394; 0.7677565 0.5317007 0.4535917 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= 1.50D-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 -860.074195484079 -860.074195484 1 8.572743230378e+02 -3.650913874461e+03 1.127683605007e+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. PT65.700S Tue Apr 25 10:30:30 2023 -24.65390 -24.63957 -24.63711 -19.17294 -19.14135 -19.13730 -19.13463 -19.13080 -19.12624 -19.11767 -6.85579 -1.19880 -1.15815 -1.14944 -1.07748 -1.03375 -1.02622 -1.01938 -1.01857 -1.01083 -0.99978 -0.58128 -0.57526 -0.57036 -0.55119 -0.54222 -0.54061 -0.54015 -0.52582 -0.52416 -0.49921 -0.49595 -0.44331 -0.43034 -0.42792 -0.41968 -0.41738 -0.41136 -0.40495 -0.40139 -0.39256 -0.38662 -0.38477 -0.37003 -0.36139 -0.34152 -0.33541 -0.33482 -0.32774 -0.32659 -0.31850 -0.00726 0.02083 0.02314 0.02956 0.05892 0.06992 0.07715 0.08410 0.10119 0.11605 0.12326 0.12988 0.13264 0.13723 0.14015 0.15051 0.15542 0.16577 0.17070 0.17373 0.18247 0.18807 0.19829 0.20420 0.21044 0.21402 0.21831 0.22325 0.23038 0.23450 0.24559 0.24860 0.25592 0.25846 0.26579 0.27009 0.27384 0.28019 0.28330 0.28757 0.29118 0.30025 0.30459 0.30954 0.31782 0.32102 0.32874 0.33613 0.34920 0.35387 0.35987 0.38267 0.39076 0.40601 0.43054 0.43454 0.43727 0.46284 0.47015 0.48598 0.49712 0.51430 0.51529 0.52786 0.54293 0.55009 0.55994 0.56895 0.57867 0.58563 0.59732 0.60073 0.61545 0.63036 0.64372 0.66006 0.67210 0.67802 0.68792 0.77313 0.93245 0.95198 0.96118 0.96918 0.97807 0.98975 0.99447 1.00283 1.00503 1.02269 1.03030 1.03762 1.05531 1.05921 1.06987 1.08947 1.09762 1.10348 1.10919 1.11633 1.12774 1.14964 1.18366 1.20024 1.22036 1.23984 1.26567 1.26960 1.28113 1.30969 1.32331 1.32582 1.33579 1.34442 1.35736 1.37180 1.37473 1.37716 1.38866 1.39688 1.40298 1.40977 1.42135 1.43941 1.44969 1.46835 1.47678 1.48349 1.50109 1.50885 1.52087 1.54291 1.54825 1.57989 1.59370 1.60495 1.63214 1.64263 1.66267 1.66616 1.69034 1.71591 1.72695 1.74671 1.77298 1.79496 1.81961 1.85545 1.88620 1.95795 2.00293 2.00769 2.01702 2.03725 2.04410 2.06927 2.09619 2.13301 2.17421 2.21765 2.25269 2.27658 2.28895 2.31072 2.35431 2.37942 2.40328 2.41726 2.45937 2.47305 2.57530 2.59091 2.61327 2.64483 2.67440 2.70260 2.70658 2.72718 2.75327 2.77347 2.80190 2.81236 2.83290 2.86388 3.07524 3.09023 3.10322 3.11641 3.12280 3.13457 3.14273 3.14837 3.15926 3.17045 3.17746 3.20733 3.21750 3.28127 3.28699 3.29562 3.30541 3.32741 3.33090 3.35395 3.50210 3.53817 3.68228 3.70546 3.70585 3.71278 3.74623 3.78271 3.80723 3.81668 3.82478 3.83739 3.84369 3.85143 3.86854 3.87990 3.90103 3.91119 3.91724 3.92553 3.92862 3.94377 3.95477 3.96490 4.09448 4.21747 4.23883 4.35930 4.64765 4.65369 4.96289 4.99401 5.02027 5.02983 5.04489 5.06500 5.13617 5.29007 5.37414 5.38461 5.39495 5.42154 5.47515 5.55486 5.63510 5.63930 5.65444 5.66020 5.72798 5.74794 5.76858 6.31694 6.33250 6.34257 6.40595 6.41083 6.44791 6.52277 6.61149 6.63693 14.54692 49.86040 49.89455 49.90558 49.91535 49.93194 49.93830 49.95886 66.83095 66.84536 66.85881 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 -0.690571 0.488293 0.522414 0.396170 -0.658443 0.322431 -0.822413 0.515847 0.348840 0.338771 -0.689862 0.315738 -0.750411 0.362243 0.390320 -0.745393 0.327235 0.428339 -0.624517 0.314049 0.299139 0.947251 -0.435876 -0.438580 -0.461017 -0.00000 -2.9197 -2.2516 -2.4260 4.4136 -98.4463 -75.1883 -47.2238 -6.3027 1.9524 -12.2097 -24.8268 -1.5689 26.3957 -6.3027 1.9524 -12.2097 -7.6604 -35.8499 19.5817 16.5851 -1.6631 -29.9229 -1.1753 1.0168 -14.4173 21.4072 -1884.5423 -1036.1521 -391.9241 -33.9850 41.6924 -44.8028 -78.3256 -11.5365 -63.0360 -474.6498 -306.2327 -248.1064 -45.7314 35.0401 -18.4825 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF130water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0741955 RMSD=2.251e-09 Dipole=0.6118508,1.5875703,0.3470631 Quadrupole=-9.3703091,5.1896203,4.1806888,-15.988201,6.9149624,-10.0256771 PG=C01 [X(B1F3H14O7)] 0 0.0412251674 1.9557022221 0.776282434 0 0.5454557457 1.4412398261 1.5022297594 0 0.7111579987 2.1694154679 0.0251270799 0 1.6108304413 -0.1738520779 2.0002013212 0 1.8871854097 -1.3880496633 0.7489053619 0 0.9863919047 -1.6311343664 0.4702501843 0 -1.8107603383 0.4147579375 -0.094507524 0 -0.6928124167 1.3424144168 0.4096396357 0 2.3150629996 -2.2145120761 1.0071656035 0 -2.6565977512 0.8435183399 0.0857390541 0 1.3703223978 0.622523044 2.5285876543 0 0.7838277192 0.301139498 3.2260343458 0 2.4879734185 -0.0805568508 -1.6936270575 0 2.410677355 -0.5509288846 -0.8402082456 0 1.6840589374 -0.354200392 -2.1843265025 0 1.7775030639 2.4380940013 -1.0281661339 0 1.3973356913 2.8534735792 -1.8131158423 0 2.0778150036 1.5363744968 -1.3180526371 0 0.049410464 -0.8350613867 -2.8587667685 0 -0.3368677383 -1.1189600016 -2.0130505625 0 -0.4325352281 -0.0301809987 -3.0876701316 0 -1.7896710823 -0.946869023 0.4046169787 0 -1.5374873689 -1.0130324863 1.7941473723 0 -2.9882838821 -1.6300027039 0.117810715 0 -0.7034645563 -1.6289837029 -0.2610924448 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:.0412,1.9557,.7763;.5455,1.4412,1.5022;.7112,2.1694,.0251;1.6108,-.1739,2.0002;1.8872,-1.3881,.7489;.9864,-1.6311,.4703;-1.8108,.4148,-.0945;-.6928,1.3424,.4096;2.3151,-2.2145,1.0072;-2.6566,.8435,.0857;1.3703,.6225,2.5286;.7838,.3011,3.226;2.488,-.0806,-1.6936;2.4107,-.5509,-.8402;1.6841,-.3542,-2.1843;1.7775,2.4381,-1.0282;1.3973,2.8535,-1.8131;2.0778,1.5364,-1.3181;.0494,-.8351,-2.8588;-.3369,-1.119,-2.0131;-.4325,-.0302,-3.0877;-1.7897,-.9469,.4046;-1.5375,-1.013,1.7941;-2.9883,-1.63,.1178;-.7035,-1.629,-.2611; 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/ CONF130 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 51 805.8962605438 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) -0.0256278555 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.022702 0.000000 1.028940 1.655152 0.000000 2.914900 1.997879 3.193937 0.000000 3.819554 3.220654 3.816078 1.765330 0.000000 3.721880 3.270916 3.836413 2.203258 0.973739 0.000000 2.561764 3.025721 3.074607 4.054818 4.199555 3.511223 0.000000 1.024383 1.654336 1.674190 3.183665 3.771860 3.415464 1.537699 0.000000 4.755453 4.091591 4.770297 2.376206 0.965825 1.547247 5.014894 4.696390 0.000000 2.998675 3.552022 3.619870 4.786559 5.105453 4.420761 0.965280 2.051892 5.909144 0.000000 2.571855 1.550520 3.015740 0.985520 2.734377 3.076220 4.128327 3.043799 3.355000 4.715128 0.000000 3.048003 2.080421 3.706959 1.553131 3.194828 3.371804 4.215542 3.346162 3.687352 4.689580 0.966279 0.000000 4.029067 4.037665 3.342688 3.797690 2.834863 3.056371 4.613202 4.070132 3.446439 5.521474 4.423863 5.220428 0.000000 3.809271 3.596499 3.322265 2.974873 1.870855 2.216469 4.394219 3.844284 2.487859 5.336585 3.715927 4.461725 0.977521 0.000000 4.098751 4.255669 3.492400 4.189053 3.116722 3.027223 4.143960 3.905980 3.747606 5.042720 4.823275 5.523757 0.980788 1.540562 0.000000 2.550176 2.985726 1.522730 4.002631 4.220117 4.407916 4.223889 3.061088 5.106691 4.841973 4.014049 4.863351 2.700224 3.061127 3.023631 0.000000 3.057779 3.702920 2.077959 4.873568 4.979400 5.049192 4.380962 3.404800 5.872026 4.907132 4.881420 5.681887 3.132460 3.682848 3.241787 0.966030 0.000000 2.951233 3.211101 2.018074 3.762148 3.586211 3.797676 4.228014 3.270920 4.419511 4.986516 4.016505 4.883537 1.709899 2.167018 2.116541 0.993640 1.562975 0.000000 4.582795 4.944279 4.216828 5.146339 4.086381 3.548805 3.558569 3.996846 4.688443 4.337076 5.735237 6.233388 2.805961 3.119438 1.832532 4.129279 4.063936 3.480220 0.000000 4.168559 4.437377 4.008234 4.559928 3.556293 2.860091 2.864517 3.471957 4.165894 3.692883 5.154972 5.542621 3.026556 3.040925 2.167565 4.253610 4.339086 3.655751 0.972134 0.000000 4.370161 4.918204 3.979418 5.484744 4.684466 4.151530 3.325131 3.766024 5.393355 3.972446 5.934532 6.438336 3.236551 3.661437 2.324003 3.901052 3.645323 3.447825 0.965661 1.532775 0.000000 3.451845 3.515769 4.013650 3.834952 3.719200 2.859904 1.450379 2.538492 4.338067 2.014629 4.118228 4.017564 4.842661 4.398782 4.372721 5.122067 5.433043 4.908313 3.747585 2.825840 3.857227 0.000000 3.513085 3.232232 4.279464 3.264749 3.600216 2.916285 2.383334 2.859802 4.111574 2.760045 3.416109 3.027516 5.407256 4.768792 5.161461 5.555618 6.047760 5.408852 4.919302 3.993428 5.100888 1.413778 0.000000 4.740126 4.882260 5.303776 5.178380 4.922095 3.990271 2.369111 3.766911 5.409075 2.495867 5.466550 5.255396 5.972561 5.588469 5.362676 6.369882 6.562294 6.144347 4.326607 3.439730 4.400726 1.409114 2.301210 0.000000 3.805349 3.754381 4.063363 3.547791 2.790988 1.841326 2.330394 3.046178 3.326083 3.169903 4.141520 4.254112 3.825579 3.345961 3.320267 4.825425 5.187925 4.344211 2.818696 1.861149 3.258698 1.445093 2.301956 2.316024 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:-.7744,-1.35,-1.5909;-.7761,-1.9505,-.763;-1.6411,-.7957,-1.574;-.8157,-2.083,1.2301;-.8326,-.5758,2.149;-.0306,-.1172,1.8413;1.2679,.1855,-1.407;.0305,-.7204,-1.52;-.7523,-.6309,3.1099;1.8403,.0023,-2.1623;-.8321,-2.7874,.541;-.0018,-3.2702,.6466;-2.5878,1.2583,.8873;-2.0812,.6035,1.407;-1.9108,1.9131,.6138;-2.9503,-.0265,-1.4598;-3.0249,.6424,-2.1527;-2.8734,.476,-.606;-.4824,2.9166,.0563;.2002,2.2553,.2608;-.4991,2.9577,-.9084;2.0013,.1183,-.1575;2.1871,-1.2086,.2936;3.2542,.7568,-.2489;1.2103,.8031,.8394; 0.7677565 0.5317007 0.4535917 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= 1.50D-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 -860.074195484080 -860.074195484 1 8.572743230378e+02 -3.650913874461e+03 1.127683605007e+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 7.6835 161.36 0.0242 0.000 49 52 -0.12228 51 52 0.66640 51 54 -0.15365 -859.791830779 2 Singlet-A 7.7862 159.24 0.0168 0.000 50 52 0.68308 50 53 -0.12131 3 Singlet-A 7.8600 157.74 0.0736 0.000 49 52 0.65348 49 54 -0.18016 51 52 0.13318 4 Singlet-A 8.0619 153.79 0.0555 0.000 47 52 0.15140 48 52 0.64243 48 53 0.17685 5 Singlet-A 8.1342 152.42 0.0414 0.000 47 52 0.64947 47 53 0.13211 48 52 -0.14644 6 Singlet-A 8.2968 149.44 0.0821 0.000 46 52 0.65416 47 54 0.11180 7 Singlet-A 8.6112 143.98 0.0012 0.000 50 53 -0.10165 51 53 0.56404 51 54 0.37012 8 Singlet-A 8.6360 143.57 0.0077 0.000 50 52 0.13282 50 53 0.55966 50 54 -0.20533 50 55 0.13019 51 54 0.27622 9 Singlet-A 8.6572 143.22 0.0145 0.000 50 53 -0.25362 51 52 0.16389 51 53 -0.38437 51 54 0.47228 10 Singlet-A 8.7590 141.55 0.0312 0.000 45 52 0.56601 50 53 -0.13890 50 54 -0.37575 11 Singlet-A 8.7754 141.29 0.0089 0.000 45 52 0.39052 50 53 0.18581 50 54 0.53632 12 Singlet-A 8.7937 140.99 0.0253 0.000 49 52 0.17862 49 53 0.40494 49 54 0.48332 51 54 0.10571 51 55 0.15146 13 Singlet-A 8.8718 139.75 0.0081 0.000 49 53 -0.31628 51 55 0.58745 51 56 -0.11749 14 Singlet-A 8.9060 139.21 0.0084 0.000 47 53 0.16382 48 52 -0.11471 48 53 0.29824 49 53 -0.34818 49 54 0.35432 51 55 -0.28787 15 Singlet-A 8.9297 138.84 0.0311 0.000 47 52 -0.10963 47 53 0.30242 47 54 0.10614 48 52 -0.13303 48 53 0.42313 49 53 0.29714 49 54 -0.24286 16 Singlet-A 8.9470 138.58 0.0029 0.000 50 53 -0.16130 50 55 0.66667 17 Singlet-A 8.9845 138.00 0.0060 0.000 44 52 -0.22171 46 52 -0.16972 46 53 0.22540 47 52 -0.10352 47 53 0.38237 47 54 0.27345 47 55 -0.10518 48 53 -0.28427 18 Singlet-A 9.0213 137.43 0.0033 0.000 44 52 0.64369 47 53 0.12882 47 54 0.13097 19 Singlet-A 9.0680 136.73 0.0066 0.000 46 54 0.19371 46 56 -0.11011 47 52 -0.10929 47 53 0.12983 47 54 -0.29552 47 55 -0.12248 47 56 0.11302 48 54 0.38969 48 56 -0.10423 49 55 0.28156 20 Singlet-A 9.0947 136.33 0.0031 0.000 47 54 0.10671 48 54 -0.22170 49 55 0.62252 PT2996.900S Tue Apr 25 10:36:47 2023 -24.65390 -24.63957 -24.63711 -19.17294 -19.14135 -19.13730 -19.13463 -19.13080 -19.12624 -19.11767 -6.85579 -1.19880 -1.15815 -1.14944 -1.07748 -1.03375 -1.02622 -1.01938 -1.01857 -1.01083 -0.99978 -0.58128 -0.57526 -0.57036 -0.55119 -0.54222 -0.54061 -0.54015 -0.52582 -0.52416 -0.49921 -0.49595 -0.44331 -0.43034 -0.42792 -0.41968 -0.41738 -0.41136 -0.40495 -0.40139 -0.39256 -0.38662 -0.38477 -0.37003 -0.36139 -0.34152 -0.33541 -0.33482 -0.32774 -0.32659 -0.31850 -0.00726 0.02083 0.02314 0.02956 0.05892 0.06992 0.07715 0.08410 0.10119 0.11605 0.12326 0.12988 0.13264 0.13723 0.14015 0.15051 0.15542 0.16577 0.17070 0.17373 0.18247 0.18807 0.19829 0.20420 0.21044 0.21402 0.21831 0.22325 0.23038 0.23450 0.24559 0.24860 0.25592 0.25846 0.26579 0.27009 0.27384 0.28019 0.28330 0.28757 0.29118 0.30025 0.30459 0.30954 0.31782 0.32102 0.32874 0.33613 0.34920 0.35387 0.35987 0.38267 0.39076 0.40601 0.43054 0.43454 0.43727 0.46284 0.47015 0.48598 0.49712 0.51430 0.51529 0.52786 0.54293 0.55009 0.55994 0.56895 0.57867 0.58563 0.59732 0.60073 0.61545 0.63036 0.64372 0.66006 0.67210 0.67802 0.68792 0.77313 0.93245 0.95198 0.96118 0.96918 0.97807 0.98975 0.99447 1.00283 1.00503 1.02269 1.03030 1.03762 1.05531 1.05921 1.06987 1.08947 1.09762 1.10348 1.10919 1.11633 1.12774 1.14964 1.18366 1.20024 1.22036 1.23984 1.26567 1.26960 1.28113 1.30969 1.32331 1.32582 1.33579 1.34442 1.35736 1.37180 1.37473 1.37716 1.38866 1.39688 1.40298 1.40977 1.42135 1.43941 1.44969 1.46835 1.47678 1.48349 1.50109 1.50885 1.52087 1.54291 1.54825 1.57989 1.59370 1.60495 1.63214 1.64263 1.66267 1.66616 1.69034 1.71591 1.72695 1.74671 1.77298 1.79496 1.81961 1.85545 1.88620 1.95795 2.00293 2.00769 2.01702 2.03725 2.04410 2.06927 2.09619 2.13301 2.17421 2.21765 2.25269 2.27658 2.28895 2.31072 2.35431 2.37942 2.40328 2.41726 2.45937 2.47305 2.57530 2.59091 2.61327 2.64483 2.67440 2.70260 2.70658 2.72718 2.75327 2.77347 2.80190 2.81236 2.83290 2.86388 3.07524 3.09023 3.10322 3.11641 3.12280 3.13457 3.14273 3.14837 3.15926 3.17045 3.17746 3.20733 3.21750 3.28127 3.28699 3.29562 3.30541 3.32741 3.33090 3.35395 3.50210 3.53817 3.68228 3.70546 3.70585 3.71278 3.74623 3.78271 3.80723 3.81668 3.82478 3.83739 3.84369 3.85143 3.86854 3.87990 3.90103 3.91119 3.91724 3.92553 3.92862 3.94377 3.95477 3.96490 4.09448 4.21747 4.23883 4.35930 4.64765 4.65369 4.96289 4.99401 5.02027 5.02983 5.04489 5.06500 5.13617 5.29007 5.37414 5.38461 5.39495 5.42154 5.47515 5.55486 5.63510 5.63930 5.65444 5.66020 5.72798 5.74794 5.76858 6.31694 6.33250 6.34257 6.40595 6.41083 6.44791 6.52277 6.61149 6.63693 14.54692 49.86040 49.89455 49.90558 49.91535 49.93194 49.93830 49.95886 66.83095 66.84536 66.85881 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 -0.690571 0.488293 0.522414 0.396170 -0.658443 0.322431 -0.822413 0.515847 0.348840 0.338771 -0.689862 0.315738 -0.750411 0.362243 0.390320 -0.745393 0.327235 0.428339 -0.624517 0.314049 0.299139 0.947251 -0.435876 -0.438580 -0.461017 -0.00000 -2.9197 -2.2516 -2.4260 4.4136 -98.4463 -75.1883 -47.2238 -6.3027 1.9524 -12.2097 -24.8268 -1.5689 26.3957 -6.3027 1.9524 -12.2097 -7.6604 -35.8499 19.5817 16.5851 -1.6631 -29.9229 -1.1753 1.0168 -14.4173 21.4072 -1884.5423 -1036.1521 -391.9241 -33.9850 41.6924 -44.8028 -78.3256 -11.5365 -63.0360 -474.6498 -306.2327 -248.1064 -45.7314 35.0401 -18.4825 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Electronicspectrum 7H2O-BF3/ CONF130 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0741955 RMSD=2.251e-09 PG=C01 [X(B1F3H14O7)] 0 0.0412251674 1.9557022221 0.776282434 0 0.5454557457 1.4412398261 1.5022297594 0 0.7111579987 2.1694154679 0.0251270799 0 1.6108304413 -0.1738520779 2.0002013212 0 1.8871854097 -1.3880496633 0.7489053619 0 0.9863919047 -1.6311343664 0.4702501843 0 -1.8107603383 0.4147579375 -0.094507524 0 -0.6928124167 1.3424144168 0.4096396357 0 2.3150629996 -2.2145120761 1.0071656035 0 -2.6565977512 0.8435183399 0.0857390541 0 1.3703223978 0.622523044 2.5285876543 0 0.7838277192 0.301139498 3.2260343458 0 2.4879734185 -0.0805568508 -1.6936270575 0 2.410677355 -0.5509288846 -0.8402082456 0 1.6840589374 -0.354200392 -2.1843265025 0 1.7775030639 2.4380940013 -1.0281661339 0 1.3973356913 2.8534735792 -1.8131158423 0 2.0778150036 1.5363744968 -1.3180526371 0 0.049410464 -0.8350613867 -2.8587667685 0 -0.3368677383 -1.1189600016 -2.0130505625 0 -0.4325352281 -0.0301809987 -3.0876701316 0 -1.7896710823 -0.946869023 0.4046169787 0 -1.5374873689 -1.0130324863 1.7941473723 0 -2.9882838821 -1.6300027039 0.117810715 0 -0.7034645563 -1.6289837029 -0.2610924448 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:.0412,1.9557,.7763;.5455,1.4412,1.5022;.7112,2.1694,.0251;1.6108,-.1739,2.0002;1.8872,-1.3881,.7489;.9864,-1.6311,.4703;-1.8108,.4148,-.0945;-.6928,1.3424,.4096;2.3151,-2.2145,1.0072;-2.6566,.8435,.0857;1.3703,.6225,2.5286;.7838,.3011,3.226;2.488,-.0806,-1.6936;2.4107,-.5509,-.8402;1.6841,-.3542,-2.1843;1.7775,2.4381,-1.0282;1.3973,2.8535,-1.8131;2.0778,1.5364,-1.3181;.0494,-.8351,-2.8588;-.3369,-1.119,-2.0131;-.4325,-.0302,-3.0877;-1.7897,-.9469,.4046;-1.5375,-1.013,1.7941;-2.9883,-1.63,.1178;-.7035,-1.629,-.2611; 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/ CONF130 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 51 805.8962605438 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) -0.0256278555 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.022702 0.000000 1.028940 1.655152 0.000000 2.914900 1.997879 3.193937 0.000000 3.819554 3.220654 3.816078 1.765330 0.000000 3.721880 3.270916 3.836413 2.203258 0.973739 0.000000 2.561764 3.025721 3.074607 4.054818 4.199555 3.511223 0.000000 1.024383 1.654336 1.674190 3.183665 3.771860 3.415464 1.537699 0.000000 4.755453 4.091591 4.770297 2.376206 0.965825 1.547247 5.014894 4.696390 0.000000 2.998675 3.552022 3.619870 4.786559 5.105453 4.420761 0.965280 2.051892 5.909144 0.000000 2.571855 1.550520 3.015740 0.985520 2.734377 3.076220 4.128327 3.043799 3.355000 4.715128 0.000000 3.048003 2.080421 3.706959 1.553131 3.194828 3.371804 4.215542 3.346162 3.687352 4.689580 0.966279 0.000000 4.029067 4.037665 3.342688 3.797690 2.834863 3.056371 4.613202 4.070132 3.446439 5.521474 4.423863 5.220428 0.000000 3.809271 3.596499 3.322265 2.974873 1.870855 2.216469 4.394219 3.844284 2.487859 5.336585 3.715927 4.461725 0.977521 0.000000 4.098751 4.255669 3.492400 4.189053 3.116722 3.027223 4.143960 3.905980 3.747606 5.042720 4.823275 5.523757 0.980788 1.540562 0.000000 2.550176 2.985726 1.522730 4.002631 4.220117 4.407916 4.223889 3.061088 5.106691 4.841973 4.014049 4.863351 2.700224 3.061127 3.023631 0.000000 3.057779 3.702920 2.077959 4.873568 4.979400 5.049192 4.380962 3.404800 5.872026 4.907132 4.881420 5.681887 3.132460 3.682848 3.241787 0.966030 0.000000 2.951233 3.211101 2.018074 3.762148 3.586211 3.797676 4.228014 3.270920 4.419511 4.986516 4.016505 4.883537 1.709899 2.167018 2.116541 0.993640 1.562975 0.000000 4.582795 4.944279 4.216828 5.146339 4.086381 3.548805 3.558569 3.996846 4.688443 4.337076 5.735237 6.233388 2.805961 3.119438 1.832532 4.129279 4.063936 3.480220 0.000000 4.168559 4.437377 4.008234 4.559928 3.556293 2.860091 2.864517 3.471957 4.165894 3.692883 5.154972 5.542621 3.026556 3.040925 2.167565 4.253610 4.339086 3.655751 0.972134 0.000000 4.370161 4.918204 3.979418 5.484744 4.684466 4.151530 3.325131 3.766024 5.393355 3.972446 5.934532 6.438336 3.236551 3.661437 2.324003 3.901052 3.645323 3.447825 0.965661 1.532775 0.000000 3.451845 3.515769 4.013650 3.834952 3.719200 2.859904 1.450379 2.538492 4.338067 2.014629 4.118228 4.017564 4.842661 4.398782 4.372721 5.122067 5.433043 4.908313 3.747585 2.825840 3.857227 0.000000 3.513085 3.232232 4.279464 3.264749 3.600216 2.916285 2.383334 2.859802 4.111574 2.760045 3.416109 3.027516 5.407256 4.768792 5.161461 5.555618 6.047760 5.408852 4.919302 3.993428 5.100888 1.413778 0.000000 4.740126 4.882260 5.303776 5.178380 4.922095 3.990271 2.369111 3.766911 5.409075 2.495867 5.466550 5.255396 5.972561 5.588469 5.362676 6.369882 6.562294 6.144347 4.326607 3.439730 4.400726 1.409114 2.301210 0.000000 3.805349 3.754381 4.063363 3.547791 2.790988 1.841326 2.330394 3.046178 3.326083 3.169903 4.141520 4.254112 3.825579 3.345961 3.320267 4.825425 5.187925 4.344211 2.818696 1.861149 3.258698 1.445093 2.301956 2.316024 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:-.7744,-1.35,-1.5909;-.7761,-1.9505,-.763;-1.6411,-.7957,-1.574;-.8157,-2.083,1.2301;-.8326,-.5758,2.149;-.0306,-.1172,1.8413;1.2679,.1855,-1.407;.0305,-.7204,-1.52;-.7523,-.6309,3.1099;1.8403,.0023,-2.1623;-.8321,-2.7874,.541;-.0018,-3.2702,.6466;-2.5878,1.2583,.8873;-2.0812,.6035,1.407;-1.9108,1.9131,.6138;-2.9503,-.0265,-1.4598;-3.0249,.6424,-2.1527;-2.8734,.476,-.606;-.4824,2.9166,.0563;.2002,2.2553,.2608;-.4991,2.9577,-.9084;2.0013,.1183,-.1575;2.1871,-1.2086,.2936;3.2542,.7568,-.2489;1.2103,.8031,.8394; 0.7677565 0.5317007 0.4535917 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= 4.80D-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 -860.079623071321 -860.114517790946 -0.034894719625 -860.114676776947 -0.000158986001 -860.114831659274 -0.000154882327 -860.114839811872 -0.000008152598 -860.114840661958 -0.000000850086 -860.114840679918 -0.000000017960 -860.114840688185 -0.000000008267 -860.114840688185 0.000000000000 -860.114840688 9 8.571582367656e+02 -3.651195532232e+03 1.128040703846e+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. PT1309.900S Tue Apr 25 10:39:32 2023 -24.65205 -24.63766 -24.63513 -19.17226 -19.14098 -19.13706 -19.13433 -19.13057 -19.12434 -19.11752 -6.84559 -1.19515 -1.15522 -1.14632 -1.07635 -1.03274 -1.02511 -1.01817 -1.01730 -1.00825 -0.99865 -0.57849 -0.57350 -0.56912 -0.54991 -0.54090 -0.53931 -0.53864 -0.52461 -0.52137 -0.49628 -0.49302 -0.44235 -0.43006 -0.42712 -0.41881 -0.41636 -0.41131 -0.40489 -0.40105 -0.39217 -0.38596 -0.38437 -0.36920 -0.36028 -0.34165 -0.33557 -0.33489 -0.32793 -0.32596 -0.31872 -0.00764 0.02014 0.02266 0.02879 0.05739 0.06792 0.07568 0.08277 0.09862 0.11375 0.12154 0.12754 0.12941 0.13588 0.13749 0.14746 0.14874 0.16388 0.16715 0.17089 0.17929 0.18550 0.19251 0.19888 0.20577 0.20689 0.21354 0.21815 0.22320 0.23003 0.23988 0.24140 0.24674 0.25021 0.26002 0.26411 0.26792 0.27279 0.27727 0.27762 0.28474 0.29269 0.29571 0.30289 0.30801 0.30903 0.31250 0.32185 0.33558 0.33861 0.34989 0.37114 0.38257 0.39505 0.40138 0.40993 0.42347 0.42500 0.44615 0.45322 0.45867 0.46871 0.47826 0.49428 0.49954 0.50673 0.51004 0.52998 0.53603 0.53812 0.53989 0.55067 0.55660 0.56441 0.57770 0.59400 0.60370 0.60613 0.61208 0.62164 0.62365 0.63528 0.63753 0.66214 0.66466 0.67042 0.69316 0.69919 0.70850 0.71318 0.72674 0.73829 0.74740 0.76299 0.77997 0.80935 0.81592 0.82074 0.84047 0.85032 0.85693 0.87363 0.87537 0.88686 0.89105 0.91399 0.91736 0.91976 0.93084 0.93787 0.94424 0.95799 0.96828 0.97575 0.98408 0.98464 0.99281 1.00956 1.01944 1.02251 1.02998 1.03550 1.04493 1.05080 1.05592 1.06777 1.07685 1.08521 1.09625 1.10526 1.11109 1.12114 1.12926 1.13042 1.14874 1.15760 1.16825 1.18094 1.19174 1.20282 1.20504 1.21814 1.22387 1.23892 1.24893 1.26096 1.27164 1.27785 1.28169 1.29202 1.29713 1.30752 1.32065 1.32564 1.34238 1.34701 1.34796 1.35457 1.36192 1.36888 1.38641 1.39553 1.41382 1.41624 1.42935 1.43127 1.44917 1.45325 1.46300 1.47627 1.48425 1.49577 1.50624 1.51986 1.53384 1.53816 1.54435 1.55746 1.56197 1.58696 1.60111 1.61268 1.62117 1.63079 1.64200 1.66333 1.66450 1.68412 1.69640 1.71316 1.71923 1.72181 1.73976 1.76237 1.78233 1.81462 1.82572 1.83037 1.84614 1.85319 1.87167 1.89326 1.90384 1.94367 1.97192 2.01861 2.04465 2.05151 2.08900 2.11698 2.16506 2.18146 2.22176 2.23241 2.26727 2.28650 2.29449 2.31092 2.34824 2.35015 2.36196 2.38788 2.51264 2.56417 2.60561 2.66664 2.68041 2.70157 2.70934 2.73856 2.76719 2.77253 2.78020 2.79743 2.81483 2.84865 2.86217 2.86586 2.92468 2.95313 2.96235 2.97967 2.99906 3.01470 3.11650 3.15307 3.15868 3.17313 3.20151 3.22559 3.23003 3.25105 3.25573 3.29432 3.30183 3.30456 3.34003 3.34417 3.36304 3.38281 3.40862 3.41309 3.42198 3.42866 3.43022 3.45314 3.45836 3.46865 3.48014 3.49253 3.49459 3.50896 3.55137 3.56331 3.57684 3.57906 3.59373 3.64002 3.64511 3.75255 3.77124 3.79521 3.80602 3.86681 3.88379 3.94736 3.97477 4.01876 4.03031 4.04845 4.05923 4.07320 4.08498 4.11817 4.12526 4.15931 4.16496 4.17973 4.19766 4.21187 4.22543 4.22816 4.32370 4.33336 4.35115 4.35473 4.37049 4.38975 4.42466 4.62276 4.62791 4.63780 4.64041 4.64979 4.65740 4.66833 4.68338 4.69168 4.69505 4.70413 4.72466 4.73087 4.76560 4.79260 4.80525 4.82258 4.83302 4.86655 4.87372 4.88415 4.89989 4.91082 4.92968 4.93990 4.95397 4.97680 4.99380 5.00929 5.02239 5.03344 5.04236 5.07508 5.08699 5.10146 5.12510 5.13506 5.15276 5.16385 5.18275 5.18730 5.20376 5.23089 5.24452 5.26728 5.27900 5.28844 5.29588 5.31089 5.31573 5.31942 5.33373 5.35336 5.37480 5.39251 5.39964 5.40243 5.42693 5.44048 5.45652 5.46312 5.47484 5.48087 5.48604 5.52923 5.54616 5.55068 5.57813 5.59417 5.60107 5.60963 5.61981 5.62355 5.64075 5.65304 5.65929 5.69703 5.70396 5.74494 5.75110 5.75828 5.78420 5.80902 5.84538 5.87390 5.89328 5.93478 5.95166 5.95817 6.09121 6.38824 6.43565 6.48403 6.49434 6.52814 6.62000 6.65279 6.65529 6.65845 6.67105 6.69952 6.71288 6.73302 6.75160 6.76791 6.77988 6.83259 6.86088 6.87828 6.91077 6.93238 6.93909 6.96669 6.97685 6.98593 7.01084 7.02126 7.03510 7.04630 7.06316 7.08893 7.10201 7.13129 7.14201 7.16675 7.22055 7.33761 7.37434 7.37876 7.41938 7.44890 7.64881 8.03893 8.07188 14.36501 14.37293 14.37960 14.39488 14.39945 14.40342 14.40964 14.41529 14.41857 14.42708 14.43693 14.44004 14.44678 14.45105 14.45826 14.46569 14.47797 14.49175 14.50116 14.51527 14.55394 14.65606 14.66653 14.67328 14.67968 14.68295 14.69825 14.85592 14.87599 14.98326 15.03643 15.05300 15.06765 15.08116 15.08675 16.00201 19.33564 19.35435 19.36199 19.36919 19.37446 19.39606 19.41280 19.42702 19.45654 19.47287 19.49245 19.56675 19.58519 19.62862 19.63859 49.99397 50.02436 50.03250 50.03937 50.06083 50.07777 50.16746 66.98137 67.06211 67.07903 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 -0.922545 0.608721 0.630574 0.466255 -0.667662 0.357863 -1.053163 0.711380 0.306881 0.293488 -0.760323 0.283435 -0.837011 0.394858 0.433062 -0.828275 0.295215 0.520530 -0.684880 0.379416 0.285297 1.225394 -0.489067 -0.504651 -0.444794 -0.00000 -3.2643 -2.3007 -2.3851 4.6516 -97.0204 -74.0000 -47.1125 -5.9584 1.9144 -11.6661 -24.3094 -1.2891 25.5985 -5.9584 1.9144 -11.6661 -11.5284 -34.9661 18.8453 14.5568 -2.0622 -29.1074 -1.9378 0.6482 -14.0579 20.7317 -1863.6683 -1019.6170 -392.0129 -32.9734 40.9550 -44.0113 -74.0466 -11.2150 -61.3592 -469.4314 -303.7045 -247.1204 -43.3024 34.3395 -17.3923 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF130 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1148407 RMSD=6.989e-09 Dipole=0.7379417,1.6414045,0.3323042 Quadrupole=-9.2139984,5.1208973,4.0931011,-15.5262331,6.7889214,-9.5224909 PG=C01 [X(B1F3H14O7)] 0 0.0412251674 1.9557022221 0.776282434 0 0.5454557457 1.4412398261 1.5022297594 0 0.7111579987 2.1694154679 0.0251270799 0 1.6108304413 -0.1738520779 2.0002013212 0 1.8871854097 -1.3880496633 0.7489053619 0 0.9863919047 -1.6311343664 0.4702501843 0 -1.8107603383 0.4147579375 -0.094507524 0 -0.6928124167 1.3424144168 0.4096396357 0 2.3150629996 -2.2145120761 1.0071656035 0 -2.6565977512 0.8435183399 0.0857390541 0 1.3703223978 0.622523044 2.5285876543 0 0.7838277192 0.301139498 3.2260343458 0 2.4879734185 -0.0805568508 -1.6936270575 0 2.410677355 -0.5509288846 -0.8402082456 0 1.6840589374 -0.354200392 -2.1843265025 0 1.7775030639 2.4380940013 -1.0281661339 0 1.3973356913 2.8534735792 -1.8131158423 0 2.0778150036 1.5363744968 -1.3180526371 0 0.049410464 -0.8350613867 -2.8587667685 0 -0.3368677383 -1.1189600016 -2.0130505625 0 -0.4325352281 -0.0301809987 -3.0876701316 0 -1.7896710823 -0.946869023 0.4046169787 0 -1.5374873689 -1.0130324863 1.7941473723 0 -2.9882838821 -1.6300027039 0.117810715 0 -0.7034645563 -1.6289837029 -0.2610924448