Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 8h2O-BF3/ CONF28 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4169,1.0588,-1.6832;.3473,1.6874,-2.6519;-1.7207,1.5371,-1.7005;-.4184,-.3287,-1.9099;.1577,1.3786,-.3407;1.1436,1.1221,-.18;-.3956,1.0158,.4936;2.7892,-2.0948,-1.73;-3.3562,1.9751,.3291;-1.0949,.5105,1.5996;-1.2203,-.4512,1.3904;2.5292,.6721,.1958;2.5827,-.1878,-.2697;-1.9892,.9263,1.5606;2.4042,.4245,1.133;2.2094,-1.7845,-1.0262;1.3783,-1.5606,-1.462;-3.4836,1.7377,1.2542;-4.1541,1.0468,1.2283;1.2999,-2.8064,1.4903;1.5278,-2.0222,2.019;1.6902,-2.6188,.6208;1.7622,-.2822,2.7145;2.1598,-.0924,3.5708;.8632,.0644,2.7673;-1.2642,-2.073,.916;-.3564,-2.3873,1.136;-1.2589,-1.9937,-.0437; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084115/Gau-31347.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084115/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF28 #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 8h2O-BF3/ CONF28 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 18 20 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 16 18 23 17 22 19 21 22 27 23 24 25 27 28 1.3847 1.3889 1.4059 1.4949 1.0313 1.0649 1.5045 1.4027 0.9632 0.9635 0.9922 0.9869 1.6903 0.9792 0.9774 1.8058 1.7278 1.8473 0.9648 1.9179 0.9631 0.9729 0.9714 1.7448 1.8885 0.9629 0.9649 0.9856 0.963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 12 8 8 8 13 13 17 9 9 14 21 21 22 16 15 15 15 21 21 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 15 16 16 16 16 16 16 18 18 18 20 20 20 22 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 16 23 13 17 22 17 22 22 14 19 19 22 27 27 20 21 24 25 24 25 25 27 28 28 110.6748 109.6234 108.599 109.6854 107.3582 110.8744 117.0163 115.531 106.8524 104.2307 105.5949 106.5945 101.1998 101.3898 103.9079 164.6322 164.2091 117.8103 105.2643 130.5609 99.3336 94.6352 104.8104 99.8843 104.0563 105.6673 103.685 97.9979 98.8174 164.047 94.604 122.8483 103.4861 124.0766 103.6145 105.3839 102.6725 101.5725 104.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 10 10 20 20 5 5 10 10 20 20 6 7 11 14 21 27 6 7 11 14 21 27 12 10 26 18 23 26 12 10 26 18 23 26 17 9 1 1 1 2 17 9 1 1 1 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.8671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.5989 174.8252 171.4355 166.4358 175.6168 186.6129 179.4902 175.1268 181.6085 178.971 182.3239 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 15 6 13 12 12 12 12 12 12 8 13 17 22 22 22 27 27 27 21 27 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 15 15 15 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 13 13 15 15 16 16 16 23 23 23 22 22 22 23 23 23 23 23 23 22 22 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 16 16 23 23 8 17 22 21 24 25 20 20 20 15 24 25 15 24 25 16 16 11 28 11 28 -57.752 175.0786 -177.4536 55.377 62.7498 -64.4196 51.032 -61.2126 -80.5462 167.2092 -36.197 -142.4052 93.4537 -12.7544 17.4912 124.4667 -91.0692 15.9064 77.8975 -28.7786 -171.2798 82.0441 -33.0847 71.7734 47.0395 -57.6748 155.4677 42.6165 -63.2398 48.1064 -175.7491 -57.0918 176.7263 43.45 -57.4878 5.5339 -130.2805 109.5985 -93.6358 130.5497 10.4288 -49.0839 51.4424 13.0383 117.5397 -91.8526 12.6488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 934.7247162533 28 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= 360 RedAO= T EigKep= 1.86D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 38 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00116 0.00260 0.00426 0.00539 0.00633 0.00725 0.00888 0.01122 0.01333 0.01471 0.01858 0.01867 0.02186 0.02216 0.02573 0.02765 0.03460 0.03555 0.03891 0.04289 0.04457 0.04713 0.05097 0.05569 0.05680 0.05804 0.06213 0.06405 0.06685 0.06832 0.07262 0.07294 0.07339 0.07505 0.08074 0.08251 0.08528 0.09377 0.09624 0.09984 0.10776 0.11186 0.11408 0.12177 0.12349 0.13332 0.13776 0.15385 0.15541 0.15890 0.18487 0.19084 0.22100 0.24284 0.26372 0.28363 0.33366 0.38193 0.41665 0.44044 0.46617 0.46933 0.47547 0.48629 0.49609 0.50217 0.51817 0.52023 0.52052 0.54426 0.54737 0.54808 0.54845 0.54918 0.55384 0.57495 0.62901 -7.30833199e-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 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.62788 2.65498 2.69304 2.82122 1.95578 1.94216 2.85559 2.90550 1.82420 1.83387 1.86735 1.85713 3.33837 1.85181 1.85420 3.45128 3.43143 3.43967 1.83392 3.52170 1.82460 1.84563 1.84489 3.41196 3.53300 1.82375 1.84238 1.85993 1.83121 1.94836 1.91200 1.89534 1.90116 1.88123 1.92570 2.02630 1.99122 1.85651 1.75421 1.73377 1.84705 1.76326 1.72339 1.83468 2.81253 2.83494 2.19222 1.85542 2.21691 1.76438 1.47917 1.89319 1.64639 1.83185 1.96396 1.82509 1.71646 1.66218 2.92773 1.46735 2.20216 1.85436 2.19660 1.83098 1.85796 1.70877 1.65902 1.81452 3.14820 3.14678 2.94205 2.78174 2.94867 3.01068 3.27789 3.10398 3.00778 3.17551 3.09471 3.22336 -1.01783 3.09679 -3.13129 0.98334 1.07794 -1.09062 0.74551 -1.14006 -1.49784 2.89977 -0.50699 -2.36904 1.69422 -0.16782 0.51482 2.35330 -1.22934 0.60914 1.45142 -0.36673 -3.07315 1.39188 -0.37062 1.41489 0.29272 -1.52253 2.63373 0.54820 -1.33381 1.42614 -2.57389 -0.38614 -2.75380 1.23383 -0.51083 -0.09272 -2.38921 1.74185 -1.76423 2.22246 0.07034 -1.15926 0.58685 0.04927 1.72199 -1.78521 -0.11249 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 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 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 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 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00007 -0.00010 0.00023 0.00005 -0.00042 -0.00011 -0.00002 -0.00001 0.00004 0.00002 -0.00032 -0.00000 0.00002 -0.00012 -0.00021 -0.00060 -0.00001 -0.00024 -0.00001 -0.00003 0.00000 -0.00008 0.00034 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00007 0.00007 -0.00011 0.00000 0.00013 0.00028 -0.00016 -0.00024 -0.00002 -0.00008 0.00004 -0.00010 -0.00020 0.00027 -0.00011 0.00045 0.00071 0.00006 -0.00059 0.00026 -0.00035 0.00003 -0.00019 0.00004 -0.00006 -0.00007 0.00046 0.00002 -0.00003 -0.00011 0.00000 0.00016 -0.00008 -0.00003 0.00006 -0.00056 -0.00028 -0.00001 -0.00004 0.00012 0.00012 0.00012 -0.00056 0.00011 -0.00007 -0.00003 0.00022 -0.00005 -0.00018 -0.00021 -0.00027 -0.00004 -0.00030 -0.00007 -0.00024 -0.00001 -0.00003 -0.00005 -0.00006 -0.00009 0.00026 0.00004 0.00004 -0.00018 0.00029 0.00026 0.00031 0.00028 0.00019 0.00025 0.00013 0.00019 -0.00000 -0.00018 0.00028 0.00039 0.00046 -0.00031 -0.00027 -0.00012 -0.00033 -0.00005 0.00301 0.00270 0.00253 0.00021 0.00033 0.00036 0.00018 0.00029 0.00032 -0.00295 -0.00247 0.00021 -0.00016 0.00022 -0.00015 0.00001 0.00006 0.00001 0.00004 -0.00026 -0.00005 0.00053 -0.00000 0.00003 0.00001 -0.00003 -0.00003 0.00015 -0.00002 -0.00002 0.00042 0.00010 0.00075 0.00001 0.00028 0.00001 0.00004 0.00000 -0.00016 -0.00023 0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00008 -0.00003 0.00009 0.00003 -0.00018 -0.00020 0.00019 0.00031 0.00019 0.00002 0.00006 0.00017 0.00004 -0.00028 0.00003 -0.00022 0.00010 -0.00006 -0.00000 -0.00009 0.00003 0.00002 0.00015 -0.00001 -0.00011 0.00003 -0.00023 0.00017 0.00009 0.00008 0.00002 -0.00019 0.00017 -0.00005 -0.00006 0.00055 0.00032 0.00002 -0.00004 -0.00012 -0.00032 -0.00011 0.00014 -0.00008 0.00016 -0.00005 -0.00027 0.00005 0.00025 0.00029 0.00038 -0.00007 0.00037 -0.00007 0.00035 -0.00009 0.00013 0.00003 -0.00001 -0.00010 -0.00034 -0.00008 -0.00001 0.00025 -0.00008 -0.00004 -0.00026 -0.00023 -0.00024 -0.00030 -0.00021 -0.00028 0.00015 0.00017 -0.00050 -0.00063 0.00005 0.00015 0.00012 0.00042 0.00073 0.00044 0.00038 0.00022 0.00030 0.00003 -0.00011 -0.00015 -0.00013 -0.00027 -0.00031 -0.00017 -0.00036 -0.00002 0.00039 -0.00004 0.00037 -0.00000 0.00001 0.00009 -0.00006 -0.00003 0.00000 0.00011 -0.00011 0.00001 0.00000 0.00001 -0.00001 -0.00017 -0.00003 -0.00000 0.00030 -0.00011 0.00016 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00024 0.00011 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00004 -0.00005 0.00008 0.00003 0.00008 0.00017 -0.00005 0.00010 0.00007 -0.00017 -0.00001 -0.00009 0.00023 0.00080 -0.00000 -0.00059 0.00017 -0.00032 0.00005 -0.00004 0.00003 -0.00017 -0.00004 0.00023 0.00019 0.00007 -0.00003 0.00002 -0.00003 0.00009 -0.00008 0.00000 -0.00000 0.00004 0.00001 -0.00008 0.00000 -0.00020 0.00001 -0.00041 0.00003 0.00009 -0.00008 -0.00005 0.00000 0.00007 0.00008 0.00010 -0.00011 0.00007 -0.00014 0.00010 -0.00010 0.00009 -0.00003 -0.00007 -0.00019 -0.00008 -0.00003 0.00003 0.00008 0.00021 0.00022 0.00005 0.00006 -0.00005 -0.00005 -0.00008 -0.00008 0.00015 -0.00001 -0.00022 -0.00024 0.00051 -0.00016 -0.00014 0.00029 0.00040 0.00039 0.00339 0.00292 0.00284 0.00025 0.00022 0.00021 0.00005 0.00002 0.00001 -0.00312 -0.00282 0.00019 0.00023 0.00019 0.00022 2.62788 2.65500 2.69312 2.82116 1.95574 1.94216 2.85570 2.90539 1.82421 1.83388 1.86736 1.85713 3.33820 1.85178 1.85420 3.45158 3.43132 3.43982 1.83392 3.52173 1.82460 1.84563 1.84490 3.41172 3.53311 1.82375 1.84239 1.85994 1.83122 1.94834 1.91200 1.89539 1.90113 1.88126 1.92565 2.02639 1.99125 1.85659 1.75438 1.73372 1.84714 1.76333 1.72323 1.83468 2.81244 2.83517 2.19303 1.85541 2.21632 1.76455 1.47885 1.89324 1.64635 1.83188 1.96380 1.82505 1.71670 1.66237 2.92779 1.46733 2.20218 1.85434 2.19668 1.83090 1.85796 1.70877 1.65906 1.81452 3.14811 3.14679 2.94185 2.78175 2.94825 3.01071 3.27798 3.10390 3.00773 3.17552 3.09478 3.22345 -1.01773 3.09668 -3.13122 0.98320 1.07805 -1.09072 0.74561 -1.14009 -1.49791 2.89958 -0.50707 -2.36907 1.69425 -0.16775 0.51503 2.35352 -1.22929 0.60919 1.45137 -0.36678 -3.07323 1.39179 -0.37048 1.41488 0.29250 -1.52277 2.63424 0.54804 -1.33396 1.42644 -2.57349 -0.38576 -2.75040 1.23674 -0.50799 -0.09247 -2.38899 1.74206 -1.76419 2.22248 0.07035 -1.16238 0.58403 0.04946 1.72221 -1.78502 -0.11227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.001508 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.406077e-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 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 18 20 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 16 18 23 17 22 19 21 22 27 23 24 25 27 28 1.3906 1.405 1.4251 1.4929 1.035 1.0277 1.5111 1.5375 0.9653 0.9704 0.9882 0.9828 1.7666 0.9799 0.9812 1.8263 1.8158 1.8202 0.9705 1.8636 0.9655 0.9767 0.9763 1.8055 1.8696 0.9651 0.9749 0.9842 0.969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 12 8 8 8 13 13 17 9 9 14 21 21 22 16 15 15 15 21 21 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 15 16 16 16 16 16 16 18 18 18 20 20 20 22 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 16 23 13 17 22 17 22 22 14 19 19 22 27 27 20 21 24 25 24 25 25 27 28 28 111.6326 109.5496 108.5949 108.9282 107.7864 110.3343 116.0986 114.0887 106.3704 100.5089 99.3377 105.8279 101.0275 98.7431 105.1196 161.1458 162.4304 125.6052 106.3076 127.0197 101.0914 84.7501 108.4718 94.331 104.9571 112.5268 104.5698 98.3461 95.2358 167.7464 84.0732 126.1742 106.2472 125.8557 104.9077 106.453 97.9053 95.0549 103.9641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 10 10 20 20 5 5 10 10 20 6 7 11 14 21 27 6 7 11 14 21 12 10 26 18 23 26 12 10 26 18 23 17 9 1 1 1 2 17 9 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 180.3784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.2973 168.567 159.3821 168.9463 172.4994 187.8091 177.8447 172.3331 181.9435 177.314 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 15 6 13 12 12 12 12 12 12 8 13 17 22 22 22 27 27 27 21 27 21 21 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 15 15 15 16 16 16 20 20 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 13 13 15 15 16 16 16 23 23 23 22 22 22 23 23 23 23 23 23 22 22 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 16 16 23 23 8 17 22 21 24 25 20 20 20 15 24 25 15 24 25 16 16 11 28 11 -58.3176 177.433 -179.4095 56.3411 61.7617 -62.4877 42.7148 -65.3209 -85.8198 166.1445 -29.0486 -135.7359 97.0716 -9.6156 29.4971 134.8342 -70.4362 34.9009 83.1604 -21.0122 -176.0788 79.7487 -21.2352 81.0672 16.7715 -87.2343 150.9018 31.4094 -76.4219 81.7121 -147.4729 -22.1243 -157.781 70.693 -29.2684 -5.3123 -136.8917 99.8009 -101.0832 127.3374 4.03 -66.4209 33.624 2.8231 98.6626 -102.2848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0296472876 PCM SMD-Coulomb. 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1.404957 2.312622 0.000000 1.425093 2.300212 2.302987 0.000000 1.492927 2.342362 2.341832 2.395488 0.000000 2.158565 2.652215 3.285147 2.728481 1.034953 0.000000 2.130160 3.261624 2.600310 2.702638 1.027744 1.651353 0.000000 4.366897 4.399272 5.655232 3.489683 4.567490 3.959735 4.967497 0.000000 3.031692 4.122296 1.965949 3.754211 3.116051 4.128388 2.746496 7.042070 0.000000 3.438907 4.710825 3.542291 3.650723 2.564843 3.021574 1.537527 5.821809 2.879103 0.000000 3.447278 4.787058 3.599849 3.269924 2.899152 3.303192 1.973490 5.398075 3.163623 0.988161 0.000000 3.510009 3.735129 4.751222 3.719557 2.540549 1.511111 2.929195 3.484899 5.584640 3.957398 4.158306 0.000000 3.510716 3.712474 4.844491 3.365908 2.896020 1.951977 3.291098 2.514003 5.869849 4.275236 4.250883 0.979933 0.000000 3.566780 4.855166 3.278427 3.948380 2.896581 3.592581 1.954514 6.551955 2.122538 0.982752 1.572261 4.725035 5.073623 0.000000 3.968582 4.456895 5.078095 4.091574 2.812877 1.922750 2.853482 3.944288 5.597737 3.521772 3.747683 0.981200 1.557118 4.384450 0.000000 3.709572 3.969092 4.992581 2.877076 3.745454 3.146472 4.057687 0.965327 6.233864 4.867959 4.470092 2.771842 1.826339 5.620258 3.139827 0.000000 2.930043 3.254913 4.157171 1.963783 3.271313 2.911863 3.632482 1.549119 5.514441 4.529884 4.099473 3.022966 2.226937 5.160929 3.457535 0.970467 0.000000 3.852411 4.988532 2.913395 4.506820 3.655595 4.605171 3.071816 7.659086 0.970444 2.757086 3.156636 5.980812 6.338355 1.815835 5.847401 6.798860 6.154010 0.000000 4.433139 5.608862 3.382867 4.882969 4.427171 5.375456 3.808894 8.115651 1.535477 3.298363 3.478101 6.737295 7.008432 2.360700 6.578288 7.276609 6.592556 0.965534 0.000000 4.963191 5.838925 5.881369 4.152399 4.464802 4.020203 4.090584 3.533391 6.288295 3.944073 3.386676 3.651419 3.182236 4.853127 3.162009 2.825246 3.213067 6.479152 6.824971 0.000000 4.849362 5.742121 5.756166 4.305901 4.073571 3.579652 3.632019 3.975764 6.006503 3.438582 3.098393 3.154963 2.936243 4.403758 2.470966 3.164074 3.543169 6.120627 6.560455 0.976663 0.000000 4.487564 5.195126 5.555726 3.626037 4.132993 3.596397 3.981776 2.563430 6.260874 4.196899 3.678243 3.152945 2.487101 5.083046 2.912165 1.863603 2.358148 6.588953 6.988512 0.976276 1.544897 0.000000 4.819670 5.684960 5.607825 4.824098 3.582874 3.105014 3.055835 5.122352 5.538702 2.835550 3.073190 2.771494 3.159107 3.768419 1.820193 4.235763 4.494039 5.503877 6.123686 2.833628 1.869584 3.169244 0.000000 5.704046 6.544551 6.430841 5.777075 4.392185 3.921692 3.838629 5.963802 6.186912 3.452645 3.788375 3.484403 3.956250 4.308745 2.513601 5.113394 5.432018 6.036309 6.657839 3.527713 2.557434 3.966172 0.965087 0.000000 4.383189 5.394869 4.969926 4.495046 3.141127 2.945665 2.408789 5.462882 4.673312 1.919781 2.310416 3.101833 3.535886 2.820802 2.292732 4.519713 4.573147 4.569185 5.180532 3.180651 2.320283 3.538016 0.974947 1.553995 0.000000 3.798720 5.052831 4.108757 2.931477 3.791635 4.038093 3.188045 4.642075 4.213683 2.736525 1.766592 4.673520 4.378261 3.211864 4.391033 3.856756 3.454276 4.421688 4.499112 2.782298 3.044629 3.009318 3.963434 4.767671 3.537096 0.000000 4.114455 5.256098 4.694446 3.207212 3.912358 3.902198 3.366765 4.105781 4.931138 3.001156 2.137250 4.217849 3.846121 3.701891 3.856096 3.313523 3.150081 5.129684 5.315330 1.805530 2.173875 2.129499 3.417840 4.220216 3.219041 0.984232 0.000000 3.004344 4.203493 3.392793 2.002555 3.285488 3.588719 2.905155 4.126156 3.893278 2.922607 2.088430 4.361873 4.008382 3.326466 4.284149 3.377387 2.782263 4.307439 4.451570 3.113597 3.396932 3.031587 4.253595 5.145214 3.842800 0.969032 1.538845 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3642,-1.2734,.0422;1.4729,-2.558,.5636;2.6228,-.7332,-.2707;.5675,-1.304,-1.139;.7334,-.3941,1.0707;-.2034,-.6821,1.4033;.65,.5902,.787;-2.6376,-2.6772,-.9995;3.2099,1.1299,-.0491;.5042,2.0453,.3122;.1947,1.9021,-.6152;-1.6322,-.9173,1.8353;-2.003,-1.3416,1.0336;1.4544,2.2866,.2434;-1.9517,.01,1.8051;-2.2222,-1.8572,-.7047;-1.3005,-1.895,-1.0059;3.2554,2.0815,.1357;3.6251,2.4736,-.6654;-2.9889,.838,-1.0648;-2.7946,1.2107,-.1832;-2.8562,-.1235,-.9598;-2.0824,1.7895,1.4456;-2.4656,2.4608,2.0235;-1.1804,2.0915,1.2318;-.4528,1.2599,-2.1283;-1.3856,1.1422,-1.8373;-.0617,.3797,-2.0218; 0.6460413 0.4817204 0.3865731 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.82D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -2.05869325e+00 1.45042355e+00 -3.32732824e-03 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002738224 0.000349819 0.008061858 0.007823699 0.004757822 -0.007467204 -0.011163444 0.002734853 0.000989370 0.001751657 -0.009177915 0.001086481 0.001397142 0.000642255 0.001314438 -0.003833398 0.000763703 -0.001979935 0.001401956 0.000922617 -0.003669461 0.002017100 -0.001371777 -0.001471388 0.001080393 0.001738104 -0.003907501 0.000836261 -0.000769769 0.004038139 -0.000309408 0.000276928 0.000579581 0.002782993 0.001073795 0.000001864 0.000479242 -0.001938967 -0.001009666 0.000489779 -0.000443612 0.000250167 0.000090213 -0.000810097 0.002432084 0.000378243 -0.000140225 0.002925976 -0.004790761 0.001929413 -0.002180662 0.000507830 0.001139362 0.002144967 -0.003013294 -0.002231796 0.000794300 -0.000806594 -0.002381003 0.000984526 0.001183792 0.003047515 0.002028936 0.001684543 0.000624783 -0.003236652 0.001367724 -0.001726337 -0.002597613 0.001620118 0.000304107 0.002478239 -0.004773989 0.002007834 -0.000726034 -0.001454395 -0.000707661 0.001458616 0.001208116 -0.001170598 0.000618364 -0.000693743 0.000556847 -0.003941791 0.011163444 0.002905071 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.559243980476 -936.559248960736 -0.000004980260 -936.559248892718 0.000000068018 -936.559249058529 -0.000000165811 -936.559249059547 -0.000000001018 -936.559249059838 -0.000000000291 -936.559249059870 -0.000000000031 -936.559249060 7 9.335016673164e+02 -4.134630205706e+03 1.306640859749e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT28269.500S Fri May 5 10:50:13 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.997883 -0.418589 -0.441785 -0.452067 -0.953790 0.555309 0.610728 0.355128 0.321781 -0.951638 0.451467 -0.721960 0.376217 0.503361 0.370822 -0.654470 0.312175 -0.613598 0.314314 -0.704852 0.361627 0.359121 -0.690225 0.367653 0.345827 -0.713593 0.412088 0.301065 -0.00000 -24.66007 -24.65760 -24.65228 -19.16772 -19.14188 -19.13800 -19.13440 -19.13140 -19.13109 -19.12162 -19.11692 -6.87613 -1.21383 -1.17079 -1.16857 -1.06852 -1.03347 -1.02963 -1.02536 -1.01877 -1.01231 -1.00851 -0.99731 -0.59977 -0.57979 -0.55966 -0.55282 -0.54604 -0.53940 -0.53855 -0.53074 -0.52746 -0.52414 -0.51418 -0.50307 -0.45262 -0.43998 -0.43296 -0.42593 -0.42073 -0.41333 -0.40911 -0.40440 -0.40074 -0.39906 -0.39023 -0.38229 -0.37825 -0.37452 -0.34201 -0.33774 -0.33378 -0.33225 -0.32788 -0.32288 -0.31652 -0.00468 0.01872 0.02608 0.03292 0.05460 0.07198 0.07564 0.08416 0.09401 0.10835 0.11537 0.12804 0.13228 0.13446 0.14075 0.14629 0.15378 0.16017 0.16131 0.17355 0.17544 0.17971 0.18387 0.19425 0.20109 0.20228 0.20788 0.21471 0.22097 0.22613 0.23086 0.23544 0.24032 0.24742 0.24940 0.25767 0.25956 0.26164 0.26660 0.26970 0.27695 0.27807 0.28512 0.28696 0.28857 0.29244 0.29853 0.30151 0.30756 0.32021 0.32127 0.32873 0.34044 0.35205 0.37421 0.38134 0.39992 0.40950 0.42508 0.42805 0.44578 0.44932 0.45833 0.48041 0.49153 0.50421 0.51115 0.52410 0.52729 0.53317 0.54494 0.54962 0.56474 0.57258 0.57725 0.58663 0.59597 0.60510 0.60790 0.61095 0.63288 0.65653 0.66275 0.66523 0.70166 0.70968 0.71719 0.77486 0.91826 0.93455 0.94285 0.94842 0.96683 0.98017 0.98990 0.99645 1.00432 1.01487 1.01783 1.03115 1.04173 1.05281 1.05652 1.06485 1.07183 1.08055 1.08560 1.09530 1.10265 1.11139 1.12401 1.13929 1.18531 1.19466 1.23645 1.25087 1.26875 1.28132 1.28423 1.29760 1.30433 1.32073 1.32529 1.33159 1.34210 1.35465 1.35984 1.36975 1.37688 1.38380 1.39537 1.40200 1.40632 1.41682 1.42806 1.43599 1.45135 1.47021 1.47537 1.47835 1.49400 1.50433 1.51059 1.51945 1.54467 1.55896 1.58072 1.58535 1.59489 1.60864 1.61814 1.65191 1.65846 1.67153 1.68889 1.71025 1.72624 1.73588 1.75531 1.76829 1.77338 1.79671 1.81006 1.85634 1.86867 1.98531 2.00416 2.02065 2.03503 2.04497 2.06869 2.13303 2.15255 2.15723 2.18369 2.20402 2.22146 2.28940 2.29157 2.30374 2.34177 2.35944 2.36410 2.39221 2.40479 2.42819 2.45889 2.50251 2.53204 2.55513 2.57111 2.65884 2.67650 2.69722 2.71416 2.73442 2.76582 2.78315 2.81748 2.82994 2.84606 2.86720 2.93053 2.96597 3.08051 3.08664 3.09476 3.09808 3.10185 3.10740 3.11428 3.12864 3.14876 3.16146 3.16972 3.18864 3.19454 3.20006 3.24312 3.28595 3.30136 3.31009 3.31898 3.32735 3.35062 3.36267 3.38894 3.45865 3.61062 3.67342 3.69955 3.70952 3.71413 3.72037 3.75664 3.76920 3.79228 3.79926 3.81004 3.81674 3.83158 3.84545 3.87436 3.89397 3.89913 3.91191 3.91899 3.92940 3.93336 3.93821 3.94991 3.97109 4.01015 4.08166 4.23230 4.25093 4.38534 4.63459 4.65169 4.99320 4.99502 5.00318 5.01431 5.04461 5.05924 5.06836 5.12067 5.36385 5.38322 5.40054 5.42147 5.44243 5.48524 5.50763 5.55560 5.62386 5.62798 5.63792 5.64946 5.68411 5.70176 5.75043 5.76834 6.30781 6.31848 6.34995 6.40521 6.42931 6.44305 6.48224 6.61632 6.64368 14.54475 49.87220 49.90086 49.91666 49.92364 49.92669 49.93611 49.95599 49.99413 66.82672 66.83623 66.85410 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.970701 -0.397606 -0.420554 -0.435438 -0.879688 0.559974 0.579118 0.371188 0.338624 -0.898729 0.412110 -0.732268 0.376784 0.462362 0.379951 -0.693440 0.320210 -0.657710 0.320113 -0.736900 0.371091 0.376070 -0.727340 0.377199 0.372541 -0.704454 0.390672 0.305418 -0.00000 -1.40075015e+00 9.96787310e-01 2.58793486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5604 2.5336 0.6578 4.4190 -79.2680 -71.9634 -84.3258 14.8815 -13.3239 14.8595 -0.7489 6.5556 -5.8067 14.8815 -13.3239 14.8595 16.2953 9.7955 15.9148 -42.6213 3.7209 -5.5578 4.5821 2.8158 -6.7839 -53.2755 -1841.6215 -1086.3140 -725.2702 132.4929 -188.5295 89.0254 91.1181 -32.7566 105.6433 -387.2005 -401.2394 -286.3448 35.0233 -69.6818 -15.3795 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5592491 2.416E-9 1.549E-5 9.3544756,-14.5657453,5.2112696,-4.1084481,-1.5241883,13.4658064 C01 [X(B1F3H16O8)] 0.792323 -0.666854 1.396492 0.000017770 0.000029538 -0.000003442 0.000018603 0.000013324 -0.000001927 -0.000010911 0.000005912 -0.000010082 0.000011442 -0.000017775 0.000000874 -0.000004306 -0.000031292 0.000039431 0.000003001 0.000017019 0.000008824 0.000011250 0.000025841 -0.000041227 0.000018183 -0.000007224 0.000006896 0.000000114 -0.000000937 -0.000020207 -0.000021733 -0.000021621 0.000021668 -0.000011073 -0.000010434 -0.000008529 0.000006987 0.000006378 -0.000007933 0.000003649 -0.000000837 0.000035269 -0.000011333 0.000004394 -0.000015031 -0.000018022 0.000021104 0.000012200 0.000007693 0.000021786 0.000006358 0.000008106 0.000007586 -0.000006201 0.000006061 -0.000013620 -0.000005831 -0.000013390 -0.000011368 -0.000017119 -0.000024062 -0.000019114 -0.000009792 -0.000004047 0.000003955 0.000016141 0.000030480 0.000015104 0.000008211 -0.000014939 -0.000029087 0.000005245 -0.000010704 -0.000001726 0.000016278 -0.000014809 -0.000001225 -0.000001480 0.000009289 0.000009888 0.000006110 0.000003002 -0.000015125 -0.000010015 0.000003699 -0.000000445 -0.000024689 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4911,.9024,-1.4934;.211,1.4845,-2.5432;-1.829,1.3303,-1.4648;-.4622,-.516,-1.6288;.1469,1.3139,-.2079;1.146,1.0683,-.0964;-.3331,.9623,.63;2.6145,-2.1419,-1.8903;-2.9262,1.711,.1215;-1.0531,.3843,1.8595;-1.223,-.5391,1.5513;2.5491,.6173,.2375;2.6036,-.2181,-.2719;-1.9114,.8561,1.7781;2.3996,.3409,1.167;2.1106,-1.7233,-1.1812;1.2715,-1.4367,-1.5756;-3.2565,1.8178,1.0277;-4.0999,1.3481,1.0425;1.4161,-2.6557,1.3938;1.5573,-1.8527,1.9315;1.7596,-2.4231,.51;1.5934,-.1583,2.7207;1.9016,.0434,3.6128;.6745,.1632,2.6668;-1.2247,-2.0973,.7189;-.3188,-2.387,.9721;-1.1108,-1.721,-.1668; Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 8h2O-BF3/ CONF28 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4911,.9024,-1.4934;.2109,1.4845,-2.5432;-1.829,1.3303,-1.4648;-.4622,-.516,-1.6288;.1469,1.3139,-.2079;1.146,1.0683,-.0964;-.3331,.9623,.63;2.6145,-2.1419,-1.8903;-2.9262,1.711,.1215;-1.0532,.3843,1.8595;-1.223,-.5391,1.5513;2.5491,.6173,.2375;2.6036,-.2181,-.2719;-1.9114,.8561,1.7781;2.3996,.3409,1.167;2.1106,-1.7233,-1.1812;1.2715,-1.4367,-1.5756;-3.2565,1.8178,1.0277;-4.0999,1.3481,1.0425;1.4161,-2.6557,1.3938;1.5573,-1.8527,1.9315;1.7596,-2.4231,.51;1.5934,-.1583,2.7207;1.9016,.0434,3.6128;.6745,.1632,2.6668;-1.2247,-2.0973,.7189;-.3188,-2.387,.9721;-1.1108,-1.721,-.1668; Optimization 8h2O-BF3/ CONF28 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF28/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 18 20 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 16 18 23 17 22 19 21 22 27 23 24 25 27 28 1.3906 1.405 1.4251 1.4929 1.035 1.0277 1.5111 1.5375 0.9653 0.9704 0.9882 0.9828 1.7666 0.9799 0.9812 1.8263 1.8158 1.8202 0.9705 1.8636 0.9655 0.9767 0.9763 1.8055 1.8696 0.9651 0.9749 0.9842 0.969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 12 8 8 8 13 13 17 9 9 14 21 21 22 16 15 15 15 21 21 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 15 16 16 16 16 16 16 18 18 18 20 20 20 22 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 16 23 13 17 22 17 22 22 14 19 19 22 27 27 20 21 24 25 24 25 25 27 28 28 111.6326 109.5496 108.5949 108.9282 107.7864 110.3343 116.0986 114.0887 106.3704 100.5089 99.3377 105.8279 101.0275 98.7431 105.1196 161.1458 162.4304 125.6052 106.3076 127.0197 101.0914 84.7501 108.4718 94.331 104.9571 112.5268 104.5698 98.3461 95.2358 167.7464 84.0732 126.1742 106.2472 125.8557 104.9077 106.453 97.9053 95.0549 103.9641 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 10 10 20 20 5 5 10 10 20 20 6 7 11 14 21 27 6 7 11 14 21 27 12 10 26 18 23 26 12 10 26 18 23 26 17 9 1 1 1 2 17 9 1 1 1 2 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.3784 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2973 168.567 159.3821 168.9463 172.4994 187.8091 177.8447 172.3331 181.9435 177.314 184.6852 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 15 6 13 12 12 12 12 12 12 8 13 17 22 22 22 27 27 27 21 27 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 15 15 15 16 16 16 20 20 20 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 13 13 15 15 16 16 16 23 23 23 22 22 22 23 23 23 23 23 23 22 22 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 16 16 23 23 8 17 22 21 24 25 20 20 20 15 24 25 15 24 25 16 16 11 28 11 28 -58.3176 177.433 -179.4095 56.3411 61.7617 -62.4877 42.7148 -65.3209 -85.8198 166.1445 -29.0486 -135.7359 97.0716 -9.6156 29.4971 134.8342 -70.4362 34.9009 83.1604 -21.0122 -176.0788 79.7487 -21.2352 81.0672 16.7715 -87.2343 150.9018 31.4094 -76.4219 81.7121 -147.4729 -22.1243 -157.781 70.693 -29.2684 -5.3123 -136.8917 99.8009 -101.0832 127.3374 4.03 -66.4209 33.624 2.8231 98.6626 -102.2848 -6.4452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00016 0.00026 0.00069 0.00121 0.00159 0.00177 0.00298 0.00311 0.00364 0.00404 0.00533 0.00580 0.00654 0.00725 0.00772 0.00806 0.00878 0.00919 0.00925 0.00971 0.01097 0.01191 0.01195 0.01257 0.01463 0.01593 0.01657 0.01743 0.01826 0.01949 0.02009 0.02183 0.02398 0.02422 0.02594 0.02822 0.02866 0.03155 0.03548 0.03967 0.04033 0.04602 0.04942 0.05977 0.06312 0.06800 0.06953 0.07313 0.08251 0.08915 0.09258 0.09694 0.13251 0.14723 0.18408 0.19717 0.23192 0.26224 0.29174 0.31681 0.34164 0.37473 0.39399 0.41243 0.43314 0.44140 0.45382 0.45743 0.47483 0.47548 0.47907 0.48446 0.50040 0.50058 0.50792 0.52645 0.52711 0.52796 Angle between quadratic step and forces= 72.83 degrees. 1 2 3 0.00122834 0.00000483 0.00000000 0.00000514 0.00000204 0.00000204 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.62788 2.65498 2.69304 2.82122 1.95578 1.94216 2.85559 2.90550 1.82420 1.83387 1.86735 1.85713 3.33837 1.85181 1.85420 3.45128 3.43143 3.43967 1.83392 3.52170 1.82460 1.84563 1.84489 3.41196 3.53300 1.82375 1.84238 1.85993 1.83121 1.94836 1.91200 1.89534 1.90116 1.88123 1.92570 2.02630 1.99122 1.85651 1.75421 1.73377 1.84705 1.76326 1.72339 1.83468 2.81253 2.83494 2.19222 1.85542 2.21691 1.76438 1.47917 1.89319 1.64639 1.83185 1.96396 1.82509 1.71646 1.66218 2.92773 1.46735 2.20216 1.85436 2.19660 1.83098 1.85796 1.70877 1.65902 1.81452 3.14820 3.14678 2.94205 2.78174 2.94867 3.01068 3.27789 3.10398 3.00778 3.17551 3.09471 3.22336 -1.01783 3.09679 -3.13129 0.98334 1.07794 -1.09062 0.74551 -1.14006 -1.49784 2.89977 -0.50699 -2.36904 1.69422 -0.16782 0.51482 2.35330 -1.22934 0.60914 1.45142 -0.36673 -3.07315 1.39188 -0.37062 1.41489 0.29272 -1.52253 2.63373 0.54820 -1.33381 1.42614 -2.57389 -0.38614 -2.75380 1.23383 -0.51083 -0.09272 -2.38921 1.74185 -1.76423 2.22246 0.07034 -1.15926 0.58685 0.04927 1.72199 -1.78521 -0.11249 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 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 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 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 0.00000 -0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00003 0.00009 0.00006 -0.00044 -0.00026 0.00178 0.00002 0.00001 -0.00000 0.00003 -0.00018 -0.00009 0.00009 0.00088 -0.00073 -0.00039 -0.00000 -0.00076 0.00001 0.00001 0.00011 -0.00028 -0.00019 0.00003 0.00002 0.00002 0.00002 0.00002 0.00008 -0.00007 0.00001 0.00004 -0.00009 0.00006 0.00022 0.00011 -0.00033 -0.00095 0.00002 0.00042 -0.00045 -0.00019 -0.00075 0.00093 0.00487 0.00004 -0.00552 0.00127 0.00034 0.00017 0.00077 0.00004 0.00038 -0.00024 -0.00005 0.00010 0.00058 0.00223 -0.00313 -0.00116 0.00184 0.00052 -0.00002 0.00078 0.00038 0.00006 -0.00015 0.00012 0.00015 0.00042 -0.00177 -0.00001 0.00036 0.00008 -0.00019 0.00002 0.00117 0.00037 0.00080 0.00038 0.00079 0.00037 0.00080 0.00039 -0.00032 -0.00006 -0.00065 -0.00039 -0.00057 -0.00029 -0.00026 0.00001 -0.00011 0.00041 0.00040 0.00093 0.00027 0.00013 -0.00085 -0.00099 0.00105 0.00066 0.00558 0.00532 0.00327 -0.00104 -0.00123 -0.00545 -0.00259 -0.00665 0.00988 0.00593 0.00449 0.00077 0.00231 -0.00018 0.00081 0.00235 -0.00014 -0.00611 -0.00617 0.00114 0.00166 0.00138 0.00190 -0.00002 0.00003 0.00003 0.00009 0.00006 -0.00044 -0.00026 0.00178 0.00002 0.00001 -0.00000 0.00003 -0.00018 -0.00009 0.00009 0.00088 -0.00073 -0.00039 -0.00000 -0.00076 0.00001 0.00001 0.00011 -0.00028 -0.00019 0.00003 0.00002 0.00002 0.00002 0.00002 0.00008 -0.00007 0.00001 0.00004 -0.00009 0.00006 0.00022 0.00011 -0.00033 -0.00095 0.00002 0.00042 -0.00045 -0.00019 -0.00075 0.00093 0.00487 0.00003 -0.00552 0.00126 0.00034 0.00016 0.00077 0.00004 0.00038 -0.00024 -0.00005 0.00010 0.00058 0.00223 -0.00313 -0.00116 0.00184 0.00052 -0.00003 0.00078 0.00038 0.00006 -0.00015 0.00012 0.00015 0.00042 -0.00177 -0.00001 0.00036 0.00008 -0.00019 0.00002 0.00117 0.00037 0.00080 0.00038 0.00079 0.00037 0.00080 0.00039 -0.00032 -0.00006 -0.00065 -0.00039 -0.00057 -0.00029 -0.00026 0.00001 -0.00011 0.00041 0.00040 0.00093 0.00027 0.00013 -0.00085 -0.00099 0.00105 0.00066 0.00558 0.00532 0.00327 -0.00105 -0.00123 -0.00545 -0.00260 -0.00665 0.00988 0.00593 0.00450 0.00077 0.00231 -0.00018 0.00081 0.00235 -0.00014 -0.00611 -0.00617 0.00114 0.00166 0.00138 0.00190 2.62786 2.65501 2.69306 2.82132 1.95583 1.94171 2.85533 2.90728 1.82422 1.83389 1.86735 1.85716 3.33820 1.85171 1.85429 3.45216 3.43070 3.43928 1.83391 3.52094 1.82461 1.84564 1.84500 3.41168 3.53281 1.82377 1.84240 1.85995 1.83122 1.94838 1.91208 1.89527 1.90117 1.88127 1.92561 2.02637 1.99144 1.85662 1.75388 1.73282 1.84706 1.76368 1.72295 1.83449 2.81178 2.83587 2.19709 1.85545 2.21139 1.76564 1.47951 1.89335 1.64716 1.83189 1.96435 1.82485 1.71641 1.66228 2.92831 1.46958 2.19903 1.85320 2.19844 1.83150 1.85793 1.70955 1.65940 1.81457 3.14805 3.14690 2.94220 2.78216 2.94690 3.01067 3.27825 3.10406 3.00758 3.17553 3.09588 3.22374 -1.01704 3.09717 -3.13050 0.98371 1.07874 -1.09023 0.74519 -1.14012 -1.49849 2.89938 -0.50756 -2.36933 1.69396 -0.16781 0.51471 2.35371 -1.22894 0.61006 1.45169 -0.36660 -3.07400 1.39089 -0.36958 1.41554 0.29830 -1.51720 2.63701 0.54715 -1.33505 1.42069 -2.57649 -0.39279 -2.74392 1.23976 -0.50633 -0.09194 -2.38690 1.74167 -1.76342 2.22481 0.07019 -1.16538 0.58068 0.05041 1.72365 -1.78382 -0.11059 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.007986 0.001231 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.531914e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 957.9497869917 28 28 28 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) -0.0320432590 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.390613 0.000000 1.404957 2.312622 0.000000 1.425093 2.300212 2.302987 0.000000 1.492927 2.342362 2.341832 2.395488 0.000000 2.158565 2.652215 3.285147 2.728481 1.034953 0.000000 2.130160 3.261624 2.600310 2.702638 1.027744 1.651353 0.000000 4.366897 4.399272 5.655232 3.489683 4.567490 3.959735 4.967497 0.000000 3.031692 4.122296 1.965949 3.754211 3.116051 4.128388 2.746496 7.042070 0.000000 3.438907 4.710825 3.542291 3.650723 2.564843 3.021574 1.537527 5.821809 2.879103 0.000000 3.447278 4.787058 3.599849 3.269924 2.899152 3.303192 1.973490 5.398075 3.163623 0.988161 0.000000 3.510009 3.735129 4.751222 3.719557 2.540549 1.511111 2.929195 3.484899 5.584640 3.957398 4.158306 0.000000 3.510716 3.712474 4.844491 3.365908 2.896020 1.951977 3.291098 2.514003 5.869849 4.275236 4.250883 0.979933 0.000000 3.566780 4.855166 3.278427 3.948380 2.896581 3.592581 1.954514 6.551955 2.122538 0.982752 1.572261 4.725035 5.073623 0.000000 3.968582 4.456895 5.078095 4.091574 2.812877 1.922750 2.853482 3.944288 5.597737 3.521772 3.747683 0.981200 1.557118 4.384450 0.000000 3.709572 3.969092 4.992581 2.877076 3.745454 3.146472 4.057687 0.965327 6.233864 4.867959 4.470092 2.771842 1.826339 5.620258 3.139827 0.000000 2.930043 3.254913 4.157171 1.963783 3.271313 2.911863 3.632482 1.549119 5.514441 4.529884 4.099473 3.022966 2.226937 5.160929 3.457535 0.970467 0.000000 3.852411 4.988532 2.913395 4.506820 3.655595 4.605171 3.071816 7.659086 0.970444 2.757086 3.156636 5.980812 6.338355 1.815835 5.847401 6.798860 6.154010 0.000000 4.433139 5.608862 3.382867 4.882969 4.427171 5.375456 3.808894 8.115651 1.535477 3.298363 3.478101 6.737295 7.008432 2.360700 6.578288 7.276609 6.592556 0.965534 0.000000 4.963191 5.838925 5.881369 4.152399 4.464802 4.020203 4.090584 3.533391 6.288295 3.944073 3.386676 3.651419 3.182236 4.853127 3.162009 2.825246 3.213067 6.479152 6.824971 0.000000 4.849362 5.742121 5.756166 4.305901 4.073571 3.579652 3.632019 3.975764 6.006503 3.438582 3.098393 3.154963 2.936243 4.403758 2.470966 3.164074 3.543169 6.120627 6.560455 0.976663 0.000000 4.487564 5.195126 5.555726 3.626037 4.132993 3.596397 3.981776 2.563430 6.260874 4.196899 3.678243 3.152945 2.487101 5.083046 2.912165 1.863603 2.358148 6.588953 6.988512 0.976276 1.544897 0.000000 4.819670 5.684960 5.607825 4.824098 3.582874 3.105014 3.055835 5.122352 5.538702 2.835550 3.073190 2.771494 3.159107 3.768419 1.820193 4.235763 4.494039 5.503877 6.123686 2.833628 1.869584 3.169244 0.000000 5.704046 6.544551 6.430841 5.777075 4.392185 3.921692 3.838629 5.963802 6.186912 3.452645 3.788375 3.484403 3.956250 4.308745 2.513601 5.113394 5.432018 6.036309 6.657839 3.527713 2.557434 3.966172 0.965087 0.000000 4.383189 5.394869 4.969926 4.495046 3.141127 2.945665 2.408789 5.462882 4.673312 1.919781 2.310416 3.101833 3.535886 2.820802 2.292732 4.519713 4.573147 4.569185 5.180532 3.180651 2.320283 3.538016 0.974947 1.553995 0.000000 3.798720 5.052831 4.108757 2.931477 3.791635 4.038093 3.188045 4.642075 4.213683 2.736525 1.766592 4.673520 4.378261 3.211864 4.391033 3.856756 3.454276 4.421688 4.499112 2.782298 3.044629 3.009318 3.963434 4.767671 3.537096 0.000000 4.114455 5.256098 4.694446 3.207212 3.912358 3.902198 3.366765 4.105781 4.931138 3.001156 2.137250 4.217849 3.846121 3.701891 3.856096 3.313523 3.150081 5.129684 5.315330 1.805530 2.173875 2.129499 3.417840 4.220216 3.219041 0.984232 0.000000 3.004344 4.203493 3.392793 2.002555 3.285488 3.588719 2.905155 4.126156 3.893278 2.922607 2.088430 4.361873 4.008382 3.326466 4.284149 3.377387 2.782263 4.307439 4.451570 3.113597 3.396932 3.031587 4.253595 5.145214 3.842800 0.969032 1.538845 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3642,-1.2734,.0422;1.4729,-2.558,.5636;2.6228,-.7332,-.2707;.5675,-1.304,-1.139;.7334,-.3941,1.0707;-.2034,-.6821,1.4033;.65,.5902,.787;-2.6376,-2.6772,-.9995;3.2099,1.1299,-.0491;.5042,2.0453,.3122;.1947,1.9021,-.6152;-1.6322,-.9173,1.8353;-2.003,-1.3416,1.0336;1.4544,2.2866,.2434;-1.9517,.01,1.8051;-2.2222,-1.8572,-.7047;-1.3005,-1.895,-1.0059;3.2554,2.0815,.1357;3.6251,2.4736,-.6654;-2.9889,.838,-1.0648;-2.7946,1.2107,-.1832;-2.8562,-.1235,-.9598;-2.0824,1.7895,1.4456;-2.4656,2.4608,2.0235;-1.1804,2.0915,1.2318;-.4528,1.2599,-2.1283;-1.3856,1.1422,-1.8373;-.0617,.3797,-2.0218; 0.6460413 0.4817204 0.3865731 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= 360 RedAO= T EigKep= 1.82D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559249059849 -936.559249060 1 9.335016717729e+02 -4.134630194348e+03 1.306640843935e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.00D+01 8.34D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.91D+00 1.25D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.12D-02 2.31D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.27D-04 1.13D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.48D-07 4.99D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.76D-10 1.38D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.21D-13 3.34D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.86D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.158 1.995 106.458 -1.549 0.497 100.285 101.102 2.012 101.229 -1.787 0.854 94.248 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8083.700S Fri May 5 11:07:06 2023 -24.66007 -24.65760 -24.65228 -19.16772 -19.14188 -19.13800 -19.13440 -19.13140 -19.13109 -19.12162 -19.11692 -6.87613 -1.21383 -1.17079 -1.16857 -1.06852 -1.03347 -1.02963 -1.02536 -1.01877 -1.01231 -1.00851 -0.99731 -0.59977 -0.57979 -0.55966 -0.55282 -0.54604 -0.53940 -0.53855 -0.53074 -0.52746 -0.52414 -0.51418 -0.50307 -0.45262 -0.43998 -0.43296 -0.42593 -0.42073 -0.41333 -0.40911 -0.40440 -0.40074 -0.39906 -0.39023 -0.38229 -0.37825 -0.37452 -0.34201 -0.33774 -0.33378 -0.33225 -0.32788 -0.32288 -0.31652 -0.00468 0.01872 0.02608 0.03292 0.05460 0.07198 0.07564 0.08416 0.09401 0.10835 0.11537 0.12804 0.13228 0.13446 0.14075 0.14629 0.15378 0.16017 0.16131 0.17355 0.17544 0.17971 0.18387 0.19425 0.20109 0.20228 0.20788 0.21471 0.22097 0.22613 0.23086 0.23544 0.24032 0.24742 0.24940 0.25767 0.25956 0.26164 0.26660 0.26970 0.27695 0.27807 0.28512 0.28696 0.28857 0.29244 0.29853 0.30151 0.30756 0.32021 0.32127 0.32873 0.34044 0.35205 0.37421 0.38134 0.39992 0.40950 0.42508 0.42805 0.44578 0.44932 0.45833 0.48041 0.49153 0.50421 0.51115 0.52410 0.52729 0.53317 0.54494 0.54962 0.56474 0.57258 0.57725 0.58663 0.59597 0.60510 0.60790 0.61095 0.63288 0.65653 0.66275 0.66523 0.70166 0.70968 0.71719 0.77486 0.91826 0.93455 0.94285 0.94842 0.96683 0.98017 0.98990 0.99645 1.00432 1.01487 1.01783 1.03115 1.04173 1.05281 1.05652 1.06485 1.07183 1.08055 1.08560 1.09530 1.10265 1.11139 1.12401 1.13929 1.18531 1.19466 1.23645 1.25087 1.26875 1.28132 1.28423 1.29760 1.30433 1.32073 1.32529 1.33159 1.34210 1.35465 1.35984 1.36975 1.37688 1.38380 1.39537 1.40200 1.40632 1.41682 1.42806 1.43599 1.45135 1.47021 1.47537 1.47835 1.49400 1.50433 1.51059 1.51945 1.54467 1.55896 1.58072 1.58535 1.59489 1.60864 1.61814 1.65191 1.65846 1.67153 1.68889 1.71025 1.72624 1.73588 1.75531 1.76829 1.77338 1.79671 1.81006 1.85634 1.86867 1.98531 2.00416 2.02065 2.03503 2.04497 2.06869 2.13303 2.15255 2.15723 2.18369 2.20402 2.22146 2.28940 2.29157 2.30374 2.34177 2.35944 2.36410 2.39221 2.40479 2.42819 2.45889 2.50251 2.53204 2.55513 2.57111 2.65884 2.67650 2.69722 2.71416 2.73442 2.76582 2.78315 2.81748 2.82994 2.84606 2.86720 2.93053 2.96597 3.08051 3.08664 3.09476 3.09808 3.10185 3.10740 3.11428 3.12864 3.14876 3.16146 3.16972 3.18864 3.19454 3.20006 3.24312 3.28595 3.30136 3.31009 3.31898 3.32735 3.35062 3.36267 3.38894 3.45865 3.61062 3.67342 3.69955 3.70952 3.71413 3.72037 3.75664 3.76920 3.79228 3.79926 3.81004 3.81674 3.83158 3.84545 3.87436 3.89397 3.89913 3.91191 3.91899 3.92940 3.93336 3.93821 3.94991 3.97109 4.01015 4.08166 4.23230 4.25093 4.38534 4.63459 4.65169 4.99320 4.99501 5.00318 5.01431 5.04461 5.05924 5.06836 5.12067 5.36385 5.38322 5.40054 5.42147 5.44243 5.48524 5.50763 5.55560 5.62386 5.62798 5.63792 5.64946 5.68411 5.70176 5.75043 5.76834 6.30781 6.31848 6.34995 6.40521 6.42931 6.44305 6.48224 6.61632 6.64368 14.54475 49.87220 49.90086 49.91666 49.92364 49.92669 49.93611 49.95599 49.99413 66.82672 66.83623 66.85410 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.970701 -0.397606 -0.420554 -0.435438 -0.879688 0.559974 0.579119 0.371188 0.338624 -0.898729 0.412110 -0.732268 0.376784 0.462362 0.379951 -0.693440 0.320210 -0.657710 0.320113 -0.736900 0.371091 0.376070 -0.727340 0.377199 0.372541 -0.704454 0.390672 0.305418 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.970701 -0.397606 -0.420554 -0.435438 0.259405 -0.024257 0.024467 -0.002043 0.001028 0.010261 0.022400 -0.008364 0.00000 -1.40075027e+00 9.96787383e-01 2.58793429e-01 1.08158341e+02 1.99482960e+00 1.06458267e+02 -1.54875190e+00 4.96531875e-01 1.00284786e+02 -14.4054 -7.2979 -3.7514 -0.0010 -0.0007 -0.0002 38.2451 46.5751 52.9465 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 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.9273 46.4192 52.7313 64.0671 67.2793 85.0718 96.5146 113.1095 119.1007 127.0188 132.6333 142.2141 145.0339 153.0815 195.5436 197.0900 202.8340 212.9995 217.7019 221.3022 229.3637 231.2893 247.9900 255.4121 273.7548 304.5711 337.4444 354.5862 374.4530 411.7566 445.5071 463.0591 475.1877 493.8785 502.9068 505.3537 511.5775 525.5968 532.5089 626.1805 655.9909 675.7620 709.0522 734.9879 773.5480 812.5940 825.6717 851.6473 925.4335 981.7366 1032.9500 1048.2884 1212.6053 1339.7971 1582.7663 1591.2186 1603.3604 1622.0135 1636.3638 1638.4008 1655.3455 1742.5007 2427.3272 2642.4492 3328.2555 3415.8520 3452.5543 3483.4124 3513.8183 3556.2418 3590.8441 3622.2860 3713.7403 3715.5937 3755.4236 3836.6744 3837.6606 3841.5932 6.1219 8.0538 6.5859 7.2388 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-0.000010697 -0.000001723 0.000016291 -0.000014833 -0.000001220 -0.000001486 0.000009293 0.000009893 0.000006106 0.000002999 -0.000015125 -0.000010016 0.000003698 -0.000000448 -0.000024682 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4911,.9024,-1.4934;.211,1.4845,-2.5432;-1.829,1.3303,-1.4648;-.4622,-.516,-1.6288;.1469,1.3139,-.2079;1.146,1.0683,-.0964;-.3331,.9623,.63;2.6145,-2.1419,-1.8903;-2.9262,1.711,.1215;-1.0531,.3843,1.8595;-1.223,-.5391,1.5513;2.5491,.6173,.2375;2.6036,-.2181,-.2719;-1.9114,.8561,1.7781;2.3996,.3409,1.167;2.1106,-1.7233,-1.1812;1.2715,-1.4367,-1.5756;-3.2565,1.8178,1.0277;-4.0999,1.3481,1.0425;1.4161,-2.6557,1.3938;1.5573,-1.8527,1.9315;1.7596,-2.4231,.51;1.5934,-.1583,2.7207;1.9016,.0434,3.6128;.6745,.1632,2.6668;-1.2247,-2.0973,.7189;-.3188,-2.387,.9721;-1.1108,-1.721,-.1668; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4911,.9024,-1.4934;.2109,1.4845,-2.5432;-1.829,1.3303,-1.4648;-.4622,-.516,-1.6288;.1469,1.3139,-.2079;1.146,1.0683,-.0964;-.3331,.9623,.63;2.6145,-2.1419,-1.8903;-2.9262,1.711,.1215;-1.0532,.3843,1.8595;-1.223,-.5391,1.5513;2.5491,.6173,.2375;2.6036,-.2181,-.2719;-1.9114,.8561,1.7781;2.3996,.3409,1.167;2.1106,-1.7233,-1.1812;1.2715,-1.4367,-1.5756;-3.2565,1.8178,1.0277;-4.0999,1.3481,1.0425;1.4161,-2.6557,1.3938;1.5573,-1.8527,1.9315;1.7596,-2.4231,.51;1.5934,-.1583,2.7207;1.9016,.0434,3.6128;.6745,.1632,2.6668;-1.2247,-2.0973,.7189;-.3188,-2.387,.9721;-1.1108,-1.721,-.1668; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF28 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 957.9497869917 28 28 28 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) -0.0320432590 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390613 0.000000 1.404957 2.312622 0.000000 1.425093 2.300212 2.302987 0.000000 1.492927 2.342362 2.341832 2.395488 0.000000 2.158565 2.652215 3.285147 2.728481 1.034953 0.000000 2.130160 3.261624 2.600310 2.702638 1.027744 1.651353 0.000000 4.366897 4.399272 5.655232 3.489683 4.567490 3.959735 4.967497 0.000000 3.031692 4.122296 1.965949 3.754211 3.116051 4.128388 2.746496 7.042070 0.000000 3.438907 4.710825 3.542291 3.650723 2.564843 3.021574 1.537527 5.821809 2.879103 0.000000 3.447278 4.787058 3.599849 3.269924 2.899152 3.303192 1.973490 5.398075 3.163623 0.988161 0.000000 3.510009 3.735129 4.751222 3.719557 2.540549 1.511111 2.929195 3.484899 5.584640 3.957398 4.158306 0.000000 3.510716 3.712474 4.844491 3.365908 2.896020 1.951977 3.291098 2.514003 5.869849 4.275236 4.250883 0.979933 0.000000 3.566780 4.855166 3.278427 3.948380 2.896581 3.592581 1.954514 6.551955 2.122538 0.982752 1.572261 4.725035 5.073623 0.000000 3.968582 4.456895 5.078095 4.091574 2.812877 1.922750 2.853482 3.944288 5.597737 3.521772 3.747683 0.981200 1.557118 4.384450 0.000000 3.709572 3.969092 4.992581 2.877076 3.745454 3.146472 4.057687 0.965327 6.233864 4.867959 4.470092 2.771842 1.826339 5.620258 3.139827 0.000000 2.930043 3.254913 4.157171 1.963783 3.271313 2.911863 3.632482 1.549119 5.514441 4.529884 4.099473 3.022966 2.226937 5.160929 3.457535 0.970467 0.000000 3.852411 4.988532 2.913395 4.506820 3.655595 4.605171 3.071816 7.659086 0.970444 2.757086 3.156636 5.980812 6.338355 1.815835 5.847401 6.798860 6.154010 0.000000 4.433139 5.608862 3.382867 4.882969 4.427171 5.375456 3.808894 8.115651 1.535477 3.298363 3.478101 6.737295 7.008432 2.360700 6.578288 7.276609 6.592556 0.965534 0.000000 4.963191 5.838925 5.881369 4.152399 4.464802 4.020203 4.090584 3.533391 6.288295 3.944073 3.386676 3.651419 3.182236 4.853127 3.162009 2.825246 3.213067 6.479152 6.824971 0.000000 4.849362 5.742121 5.756166 4.305901 4.073571 3.579652 3.632019 3.975764 6.006503 3.438582 3.098393 3.154963 2.936243 4.403758 2.470966 3.164074 3.543169 6.120627 6.560455 0.976663 0.000000 4.487564 5.195126 5.555726 3.626037 4.132993 3.596397 3.981776 2.563430 6.260874 4.196899 3.678243 3.152945 2.487101 5.083046 2.912165 1.863603 2.358148 6.588953 6.988512 0.976276 1.544897 0.000000 4.819670 5.684960 5.607825 4.824098 3.582874 3.105014 3.055835 5.122352 5.538702 2.835550 3.073190 2.771494 3.159107 3.768419 1.820193 4.235763 4.494039 5.503877 6.123686 2.833628 1.869584 3.169244 0.000000 5.704046 6.544551 6.430841 5.777075 4.392185 3.921692 3.838629 5.963802 6.186912 3.452645 3.788375 3.484403 3.956250 4.308745 2.513601 5.113394 5.432018 6.036309 6.657839 3.527713 2.557434 3.966172 0.965087 0.000000 4.383189 5.394869 4.969926 4.495046 3.141127 2.945665 2.408789 5.462882 4.673312 1.919781 2.310416 3.101833 3.535886 2.820802 2.292732 4.519713 4.573147 4.569185 5.180532 3.180651 2.320283 3.538016 0.974947 1.553995 0.000000 3.798720 5.052831 4.108757 2.931477 3.791635 4.038093 3.188045 4.642075 4.213683 2.736525 1.766592 4.673520 4.378261 3.211864 4.391033 3.856756 3.454276 4.421688 4.499112 2.782298 3.044629 3.009318 3.963434 4.767671 3.537096 0.000000 4.114455 5.256098 4.694446 3.207212 3.912358 3.902198 3.366765 4.105781 4.931138 3.001156 2.137250 4.217849 3.846121 3.701891 3.856096 3.313523 3.150081 5.129684 5.315330 1.805530 2.173875 2.129499 3.417840 4.220216 3.219041 0.984232 0.000000 3.004344 4.203493 3.392793 2.002555 3.285488 3.588719 2.905155 4.126156 3.893278 2.922607 2.088430 4.361873 4.008382 3.326466 4.284149 3.377387 2.782263 4.307439 4.451570 3.113597 3.396932 3.031587 4.253595 5.145214 3.842800 0.969032 1.538845 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3642,-1.2734,.0422;1.4729,-2.558,.5636;2.6228,-.7332,-.2707;.5675,-1.304,-1.139;.7334,-.3941,1.0707;-.2034,-.6821,1.4033;.65,.5902,.787;-2.6376,-2.6772,-.9995;3.2099,1.1299,-.0491;.5042,2.0453,.3122;.1947,1.9021,-.6152;-1.6322,-.9173,1.8353;-2.003,-1.3416,1.0336;1.4544,2.2866,.2434;-1.9517,.01,1.8051;-2.2222,-1.8572,-.7047;-1.3005,-1.895,-1.0059;3.2554,2.0815,.1357;3.6251,2.4736,-.6654;-2.9889,.838,-1.0648;-2.7946,1.2107,-.1832;-2.8562,-.1235,-.9598;-2.0824,1.7895,1.4456;-2.4656,2.4608,2.0235;-1.1804,2.0915,1.2318;-.4528,1.2599,-2.1283;-1.3856,1.1422,-1.8373;-.0617,.3797,-2.0218; 0.6460413 0.4817204 0.3865731 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= 360 RedAO= T EigKep= 1.82D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559249059831 -936.559249060 1 9.335016661869e+02 -4.134630194314e+03 1.306640849486e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT109.100S Fri May 5 11:07:21 2023 -24.66007 -24.65760 -24.65228 -19.16772 -19.14188 -19.13800 -19.13440 -19.13140 -19.13109 -19.12162 -19.11692 -6.87613 -1.21383 -1.17079 -1.16857 -1.06852 -1.03347 -1.02963 -1.02536 -1.01877 -1.01231 -1.00851 -0.99731 -0.59977 -0.57979 -0.55966 -0.55282 -0.54604 -0.53940 -0.53855 -0.53074 -0.52746 -0.52414 -0.51418 -0.50307 -0.45262 -0.43998 -0.43296 -0.42593 -0.42073 -0.41333 -0.40911 -0.40440 -0.40074 -0.39906 -0.39023 -0.38229 -0.37825 -0.37452 -0.34201 -0.33774 -0.33378 -0.33225 -0.32788 -0.32288 -0.31652 -0.00468 0.01872 0.02608 0.03292 0.05460 0.07198 0.07564 0.08416 0.09401 0.10835 0.11537 0.12804 0.13228 0.13446 0.14075 0.14629 0.15378 0.16017 0.16131 0.17355 0.17544 0.17971 0.18387 0.19425 0.20109 0.20228 0.20788 0.21471 0.22097 0.22613 0.23086 0.23544 0.24032 0.24742 0.24940 0.25767 0.25956 0.26164 0.26660 0.26970 0.27695 0.27807 0.28512 0.28696 0.28857 0.29244 0.29853 0.30151 0.30756 0.32021 0.32127 0.32873 0.34044 0.35205 0.37421 0.38134 0.39992 0.40950 0.42508 0.42805 0.44578 0.44932 0.45833 0.48041 0.49153 0.50421 0.51115 0.52410 0.52729 0.53317 0.54494 0.54962 0.56474 0.57258 0.57725 0.58663 0.59597 0.60510 0.60790 0.61095 0.63288 0.65653 0.66275 0.66523 0.70166 0.70968 0.71719 0.77486 0.91826 0.93455 0.94285 0.94842 0.96683 0.98017 0.98990 0.99645 1.00432 1.01487 1.01783 1.03115 1.04173 1.05281 1.05652 1.06485 1.07183 1.08055 1.08560 1.09530 1.10265 1.11139 1.12401 1.13929 1.18531 1.19466 1.23645 1.25087 1.26875 1.28132 1.28423 1.29760 1.30433 1.32073 1.32529 1.33159 1.34210 1.35465 1.35984 1.36975 1.37688 1.38380 1.39537 1.40200 1.40632 1.41682 1.42806 1.43599 1.45135 1.47021 1.47537 1.47835 1.49400 1.50433 1.51059 1.51945 1.54467 1.55896 1.58072 1.58535 1.59489 1.60864 1.61814 1.65191 1.65846 1.67153 1.68889 1.71025 1.72624 1.73588 1.75531 1.76829 1.77338 1.79671 1.81006 1.85634 1.86867 1.98531 2.00416 2.02065 2.03503 2.04497 2.06869 2.13303 2.15255 2.15723 2.18369 2.20402 2.22146 2.28940 2.29157 2.30374 2.34177 2.35944 2.36410 2.39221 2.40479 2.42819 2.45889 2.50251 2.53204 2.55513 2.57111 2.65884 2.67650 2.69722 2.71416 2.73442 2.76582 2.78315 2.81748 2.82994 2.84606 2.86720 2.93053 2.96597 3.08051 3.08664 3.09476 3.09808 3.10185 3.10740 3.11428 3.12864 3.14876 3.16146 3.16972 3.18864 3.19454 3.20006 3.24312 3.28595 3.30136 3.31009 3.31898 3.32735 3.35062 3.36267 3.38894 3.45865 3.61062 3.67342 3.69955 3.70952 3.71413 3.72037 3.75664 3.76920 3.79228 3.79926 3.81004 3.81674 3.83158 3.84545 3.87436 3.89397 3.89913 3.91191 3.91899 3.92940 3.93336 3.93821 3.94991 3.97109 4.01015 4.08166 4.23230 4.25093 4.38534 4.63459 4.65169 4.99320 4.99502 5.00318 5.01431 5.04461 5.05924 5.06836 5.12067 5.36385 5.38322 5.40054 5.42147 5.44243 5.48524 5.50763 5.55560 5.62386 5.62798 5.63792 5.64946 5.68411 5.70176 5.75043 5.76834 6.30781 6.31848 6.34995 6.40521 6.42931 6.44305 6.48224 6.61632 6.64368 14.54475 49.87220 49.90086 49.91666 49.92364 49.92669 49.93611 49.95599 49.99413 66.82672 66.83623 66.85410 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.970701 -0.397606 -0.420554 -0.435438 -0.879688 0.559974 0.579118 0.371187 0.338624 -0.898729 0.412110 -0.732268 0.376784 0.462362 0.379951 -0.693440 0.320210 -0.657710 0.320113 -0.736900 0.371091 0.376070 -0.727340 0.377199 0.372540 -0.704454 0.390672 0.305418 -0.00000 -3.5604 2.5336 0.6578 4.4190 -79.2680 -71.9634 -84.3258 14.8815 -13.3239 14.8595 -0.7489 6.5556 -5.8067 14.8815 -13.3239 14.8595 16.2953 9.7955 15.9148 -42.6213 3.7209 -5.5578 4.5821 2.8158 -6.7839 -53.2755 -1841.6215 -1086.3140 -725.2702 132.4929 -188.5295 89.0254 91.1181 -32.7566 105.6433 -387.2005 -401.2394 -286.3448 35.0233 -69.6818 -15.3795 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5592491 RMSD=1.167e-09 Dipole=0.7923231,-0.6668539,1.3964921 Quadrupole=9.354476,-14.5657456,5.2112696,-4.1084486,-1.5241881,13.4658064 PG=C01 [X(B1F3H16O8)] 0 -0.4911306797 0.9023911358 -1.493399283 0 0.21095027 1.484471722 -2.5431945629 0 -1.8290358482 1.3302890957 -1.4648133106 0 -0.4622068973 -0.5159594925 -1.628804898 0 0.1468560686 1.3139351071 -0.2079277859 0 1.1460413778 1.068326999 -0.0964262461 0 -0.3331314189 0.9622737014 0.6300486222 0 2.6144693056 -2.1418718048 -1.8902611367 0 -2.9261870656 1.7110314099 0.1214563936 0 -1.0531496043 0.3842892197 1.859477916 0 -1.2229728436 -0.539102098 1.5513059961 0 2.5490666484 0.6172615416 0.2375147262 0 2.6036341215 -0.2180834284 -0.2718875443 0 -1.9113706239 0.8561321646 1.7780987367 0 2.3996084498 0.3408882704 1.1670492446 0 2.110637707 -1.723296917 -1.1811732081 0 1.271518668 -1.4367244507 -1.5755872382 0 -3.2564852383 1.8178044851 1.0276927328 0 -4.0999247395 1.3480730824 1.0424828099 0 1.4161000846 -2.6557132636 1.3937500035 0 1.5573065516 -1.8527138447 1.9314525218 0 1.75962303 -2.4230643318 0.5100184813 0 1.5933927912 -0.1582892985 2.7207356885 0 1.901580256 0.0433513831 3.6127859383 0 0.6745444041 0.1631580728 2.6667786306 0 -1.2247082872 -2.0972739432 0.7188732842 0 -0.318825323 -2.387040026 0.9721006931 0 -1.1108327886 -1.7210217944 -0.16684144 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4911,.9024,-1.4934;.2109,1.4845,-2.5432;-1.829,1.3303,-1.4648;-.4622,-.516,-1.6288;.1469,1.3139,-.2079;1.146,1.0683,-.0964;-.3331,.9623,.63;2.6145,-2.1419,-1.8903;-2.9262,1.711,.1215;-1.0532,.3843,1.8595;-1.223,-.5391,1.5513;2.5491,.6173,.2375;2.6036,-.2181,-.2719;-1.9114,.8561,1.7781;2.3996,.3409,1.167;2.1106,-1.7233,-1.1812;1.2715,-1.4367,-1.5756;-3.2565,1.8178,1.0277;-4.0999,1.3481,1.0425;1.4161,-2.6557,1.3938;1.5573,-1.8527,1.9315;1.7596,-2.4231,.51;1.5934,-.1583,2.7207;1.9016,.0434,3.6128;.6745,.1632,2.6668;-1.2247,-2.0973,.7189;-.3188,-2.387,.9721;-1.1108,-1.721,-.1668; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF28 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 957.9497869917 28 28 28 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) -0.0320432590 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390613 0.000000 1.404957 2.312622 0.000000 1.425093 2.300212 2.302987 0.000000 1.492927 2.342362 2.341832 2.395488 0.000000 2.158565 2.652215 3.285147 2.728481 1.034953 0.000000 2.130160 3.261624 2.600310 2.702638 1.027744 1.651353 0.000000 4.366897 4.399272 5.655232 3.489683 4.567490 3.959735 4.967497 0.000000 3.031692 4.122296 1.965949 3.754211 3.116051 4.128388 2.746496 7.042070 0.000000 3.438907 4.710825 3.542291 3.650723 2.564843 3.021574 1.537527 5.821809 2.879103 0.000000 3.447278 4.787058 3.599849 3.269924 2.899152 3.303192 1.973490 5.398075 3.163623 0.988161 0.000000 3.510009 3.735129 4.751222 3.719557 2.540549 1.511111 2.929195 3.484899 5.584640 3.957398 4.158306 0.000000 3.510716 3.712474 4.844491 3.365908 2.896020 1.951977 3.291098 2.514003 5.869849 4.275236 4.250883 0.979933 0.000000 3.566780 4.855166 3.278427 3.948380 2.896581 3.592581 1.954514 6.551955 2.122538 0.982752 1.572261 4.725035 5.073623 0.000000 3.968582 4.456895 5.078095 4.091574 2.812877 1.922750 2.853482 3.944288 5.597737 3.521772 3.747683 0.981200 1.557118 4.384450 0.000000 3.709572 3.969092 4.992581 2.877076 3.745454 3.146472 4.057687 0.965327 6.233864 4.867959 4.470092 2.771842 1.826339 5.620258 3.139827 0.000000 2.930043 3.254913 4.157171 1.963783 3.271313 2.911863 3.632482 1.549119 5.514441 4.529884 4.099473 3.022966 2.226937 5.160929 3.457535 0.970467 0.000000 3.852411 4.988532 2.913395 4.506820 3.655595 4.605171 3.071816 7.659086 0.970444 2.757086 3.156636 5.980812 6.338355 1.815835 5.847401 6.798860 6.154010 0.000000 4.433139 5.608862 3.382867 4.882969 4.427171 5.375456 3.808894 8.115651 1.535477 3.298363 3.478101 6.737295 7.008432 2.360700 6.578288 7.276609 6.592556 0.965534 0.000000 4.963191 5.838925 5.881369 4.152399 4.464802 4.020203 4.090584 3.533391 6.288295 3.944073 3.386676 3.651419 3.182236 4.853127 3.162009 2.825246 3.213067 6.479152 6.824971 0.000000 4.849362 5.742121 5.756166 4.305901 4.073571 3.579652 3.632019 3.975764 6.006503 3.438582 3.098393 3.154963 2.936243 4.403758 2.470966 3.164074 3.543169 6.120627 6.560455 0.976663 0.000000 4.487564 5.195126 5.555726 3.626037 4.132993 3.596397 3.981776 2.563430 6.260874 4.196899 3.678243 3.152945 2.487101 5.083046 2.912165 1.863603 2.358148 6.588953 6.988512 0.976276 1.544897 0.000000 4.819670 5.684960 5.607825 4.824098 3.582874 3.105014 3.055835 5.122352 5.538702 2.835550 3.073190 2.771494 3.159107 3.768419 1.820193 4.235763 4.494039 5.503877 6.123686 2.833628 1.869584 3.169244 0.000000 5.704046 6.544551 6.430841 5.777075 4.392185 3.921692 3.838629 5.963802 6.186912 3.452645 3.788375 3.484403 3.956250 4.308745 2.513601 5.113394 5.432018 6.036309 6.657839 3.527713 2.557434 3.966172 0.965087 0.000000 4.383189 5.394869 4.969926 4.495046 3.141127 2.945665 2.408789 5.462882 4.673312 1.919781 2.310416 3.101833 3.535886 2.820802 2.292732 4.519713 4.573147 4.569185 5.180532 3.180651 2.320283 3.538016 0.974947 1.553995 0.000000 3.798720 5.052831 4.108757 2.931477 3.791635 4.038093 3.188045 4.642075 4.213683 2.736525 1.766592 4.673520 4.378261 3.211864 4.391033 3.856756 3.454276 4.421688 4.499112 2.782298 3.044629 3.009318 3.963434 4.767671 3.537096 0.000000 4.114455 5.256098 4.694446 3.207212 3.912358 3.902198 3.366765 4.105781 4.931138 3.001156 2.137250 4.217849 3.846121 3.701891 3.856096 3.313523 3.150081 5.129684 5.315330 1.805530 2.173875 2.129499 3.417840 4.220216 3.219041 0.984232 0.000000 3.004344 4.203493 3.392793 2.002555 3.285488 3.588719 2.905155 4.126156 3.893278 2.922607 2.088430 4.361873 4.008382 3.326466 4.284149 3.377387 2.782263 4.307439 4.451570 3.113597 3.396932 3.031587 4.253595 5.145214 3.842800 0.969032 1.538845 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3642,-1.2734,.0422;1.4729,-2.558,.5636;2.6228,-.7332,-.2707;.5675,-1.304,-1.139;.7334,-.3941,1.0707;-.2034,-.6821,1.4033;.65,.5902,.787;-2.6376,-2.6772,-.9995;3.2099,1.1299,-.0491;.5042,2.0453,.3122;.1947,1.9021,-.6152;-1.6322,-.9173,1.8353;-2.003,-1.3416,1.0336;1.4544,2.2866,.2434;-1.9517,.01,1.8051;-2.2222,-1.8572,-.7047;-1.3005,-1.895,-1.0059;3.2554,2.0815,.1357;3.6251,2.4736,-.6654;-2.9889,.838,-1.0648;-2.7946,1.2107,-.1832;-2.8562,-.1235,-.9598;-2.0824,1.7895,1.4456;-2.4656,2.4608,2.0235;-1.1804,2.0915,1.2318;-.4528,1.2599,-2.1283;-1.3856,1.1422,-1.8373;-.0617,.3797,-2.0218; 0.6460413 0.4817204 0.3865731 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= 360 RedAO= T EigKep= 1.82D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.559249059831 -936.559249060 1 9.335016661869e+02 -4.134630194314e+03 1.306640849486e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.7047 160.92 0.0397 0.000 56 57 0.67768 -936.276108049 2 Singlet-A 7.8426 158.09 0.0502 0.000 55 57 0.67891 3 Singlet-A 7.9622 155.72 0.0690 0.000 54 57 0.63540 54 58 0.25795 4 Singlet-A 8.0861 153.33 0.0449 0.000 50 57 0.10454 51 57 -0.20895 51 58 0.14420 52 57 0.51213 53 57 0.33961 5 Singlet-A 8.1246 152.60 0.0419 0.000 51 57 0.10704 52 57 -0.30183 53 57 0.59034 6 Singlet-A 8.1858 151.46 0.0472 0.000 50 58 0.12759 51 57 0.59975 52 57 0.24976 52 58 0.10843 54 58 0.10805 7 Singlet-A 8.3491 148.50 0.1040 0.000 50 57 0.63999 51 57 0.12564 51 58 0.13748 52 59 -0.10169 8 Singlet-A 8.5300 145.35 0.0009 0.000 55 58 -0.13803 56 57 0.10310 56 58 0.67361 9 Singlet-A 8.6665 143.06 0.0044 0.000 54 57 0.12270 54 58 -0.20948 55 58 0.62588 56 58 0.11305 56 59 -0.11443 10 Singlet-A 8.6862 142.74 0.0064 0.000 54 58 -0.19333 56 59 0.62447 56 60 0.12847 56 61 0.13910 11 Singlet-A 8.6896 142.68 0.0168 0.000 52 57 -0.12260 54 57 -0.22888 54 58 0.52608 55 58 0.26827 56 59 0.18364 12 Singlet-A 8.8575 139.98 0.0195 0.000 55 59 0.64670 56 60 0.16635 13 Singlet-A 8.8872 139.51 0.0116 0.000 55 59 -0.17055 55 60 -0.19803 56 60 0.62205 14 Singlet-A 8.8990 139.32 0.0058 0.000 51 57 -0.10715 52 58 0.28423 53 57 0.11441 53 58 0.59880 15 Singlet-A 8.9499 138.53 0.0093 0.000 50 57 -0.10060 52 57 0.16791 52 58 0.32748 52 59 -0.30977 52 60 -0.13600 52 61 -0.15428 53 58 -0.15682 53 59 0.19206 54 59 0.25615 55 59 0.10506 16 Singlet-A 8.9756 138.13 0.0017 0.000 50 58 0.20152 51 58 0.24719 52 57 -0.10650 52 58 0.39141 52 59 0.24794 53 58 -0.25750 53 59 -0.12682 54 59 -0.17177 17 Singlet-A 8.9945 137.84 0.0028 0.000 50 57 -0.17328 51 57 0.11949 51 58 0.57031 52 58 -0.17777 53 59 -0.10304 54 59 0.12606 18 Singlet-A 9.0291 137.32 0.0105 0.000 54 59 0.18270 55 60 0.62487 56 60 0.17239 19 Singlet-A 9.0372 137.19 0.0196 0.000 51 58 -0.13297 53 59 -0.39667 54 59 0.47140 55 60 -0.16811 20 Singlet-A 9.0914 136.38 0.0215 0.000 49 57 -0.10877 50 59 -0.10829 52 59 0.34613 53 59 0.44917 54 59 0.29398 PT5293.700S Fri May 5 11:18:23 2023 -24.66007 -24.65760 -24.65228 -19.16772 -19.14188 -19.13800 -19.13440 -19.13140 -19.13109 -19.12162 -19.11692 -6.87613 -1.21383 -1.17079 -1.16857 -1.06852 -1.03347 -1.02963 -1.02536 -1.01877 -1.01231 -1.00851 -0.99731 -0.59977 -0.57979 -0.55966 -0.55282 -0.54604 -0.53940 -0.53855 -0.53074 -0.52746 -0.52414 -0.51418 -0.50307 -0.45262 -0.43998 -0.43296 -0.42593 -0.42073 -0.41333 -0.40911 -0.40440 -0.40074 -0.39906 -0.39023 -0.38229 -0.37825 -0.37452 -0.34201 -0.33774 -0.33378 -0.33225 -0.32788 -0.32288 -0.31652 -0.00468 0.01872 0.02608 0.03292 0.05460 0.07198 0.07564 0.08416 0.09401 0.10835 0.11537 0.12804 0.13228 0.13446 0.14075 0.14629 0.15378 0.16017 0.16131 0.17355 0.17544 0.17971 0.18387 0.19425 0.20109 0.20228 0.20788 0.21471 0.22097 0.22613 0.23086 0.23544 0.24032 0.24742 0.24940 0.25767 0.25956 0.26164 0.26660 0.26970 0.27695 0.27807 0.28512 0.28696 0.28857 0.29244 0.29853 0.30151 0.30756 0.32021 0.32127 0.32873 0.34044 0.35205 0.37421 0.38134 0.39992 0.40950 0.42508 0.42805 0.44578 0.44932 0.45833 0.48041 0.49153 0.50421 0.51115 0.52410 0.52729 0.53317 0.54494 0.54962 0.56474 0.57258 0.57725 0.58663 0.59597 0.60510 0.60790 0.61095 0.63288 0.65653 0.66275 0.66523 0.70166 0.70968 0.71719 0.77486 0.91826 0.93455 0.94285 0.94842 0.96683 0.98017 0.98990 0.99645 1.00432 1.01487 1.01783 1.03115 1.04173 1.05281 1.05652 1.06485 1.07183 1.08055 1.08560 1.09530 1.10265 1.11139 1.12401 1.13929 1.18531 1.19466 1.23645 1.25087 1.26875 1.28132 1.28423 1.29760 1.30433 1.32073 1.32529 1.33159 1.34210 1.35465 1.35984 1.36975 1.37688 1.38380 1.39537 1.40200 1.40632 1.41682 1.42806 1.43599 1.45135 1.47021 1.47537 1.47835 1.49400 1.50433 1.51059 1.51945 1.54467 1.55896 1.58072 1.58535 1.59489 1.60864 1.61814 1.65191 1.65846 1.67153 1.68889 1.71025 1.72624 1.73588 1.75531 1.76829 1.77338 1.79671 1.81006 1.85634 1.86867 1.98531 2.00416 2.02065 2.03503 2.04497 2.06869 2.13303 2.15255 2.15723 2.18369 2.20402 2.22146 2.28940 2.29157 2.30374 2.34177 2.35944 2.36410 2.39221 2.40479 2.42819 2.45889 2.50251 2.53204 2.55513 2.57111 2.65884 2.67650 2.69722 2.71416 2.73442 2.76582 2.78315 2.81748 2.82994 2.84606 2.86720 2.93053 2.96597 3.08051 3.08664 3.09476 3.09808 3.10185 3.10740 3.11428 3.12864 3.14876 3.16146 3.16972 3.18864 3.19454 3.20006 3.24312 3.28595 3.30136 3.31009 3.31898 3.32735 3.35062 3.36267 3.38894 3.45865 3.61062 3.67342 3.69955 3.70952 3.71413 3.72037 3.75664 3.76920 3.79228 3.79926 3.81004 3.81674 3.83158 3.84545 3.87436 3.89397 3.89913 3.91191 3.91899 3.92940 3.93336 3.93821 3.94991 3.97109 4.01015 4.08166 4.23230 4.25093 4.38534 4.63459 4.65169 4.99320 4.99502 5.00318 5.01431 5.04461 5.05924 5.06836 5.12067 5.36385 5.38322 5.40054 5.42147 5.44243 5.48524 5.50763 5.55560 5.62386 5.62798 5.63792 5.64946 5.68411 5.70176 5.75043 5.76834 6.30781 6.31848 6.34995 6.40521 6.42931 6.44305 6.48224 6.61632 6.64368 14.54475 49.87220 49.90086 49.91666 49.92364 49.92669 49.93611 49.95599 49.99413 66.82672 66.83623 66.85410 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.970701 -0.397606 -0.420554 -0.435438 -0.879688 0.559974 0.579118 0.371187 0.338624 -0.898729 0.412110 -0.732268 0.376784 0.462362 0.379951 -0.693440 0.320210 -0.657710 0.320113 -0.736900 0.371091 0.376070 -0.727340 0.377199 0.372540 -0.704454 0.390672 0.305418 -0.00000 -3.5604 2.5336 0.6578 4.4190 -79.2680 -71.9634 -84.3258 14.8815 -13.3239 14.8595 -0.7489 6.5556 -5.8067 14.8815 -13.3239 14.8595 16.2953 9.7955 15.9148 -42.6213 3.7209 -5.5578 4.5821 2.8158 -6.7839 -53.2755 -1841.6215 -1086.3140 -725.2702 132.4929 -188.5295 89.0254 91.1181 -32.7566 105.6433 -387.2005 -401.2394 -286.3448 35.0233 -69.6818 -15.3795 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5592491 RMSD=1.167e-09 PG=C01 [X(B1F3H16O8)] 0 -0.4911306797 0.9023911358 -1.493399283 0 0.21095027 1.484471722 -2.5431945629 0 -1.8290358482 1.3302890957 -1.4648133106 0 -0.4622068973 -0.5159594925 -1.628804898 0 0.1468560686 1.3139351071 -0.2079277859 0 1.1460413778 1.068326999 -0.0964262461 0 -0.3331314189 0.9622737014 0.6300486222 0 2.6144693056 -2.1418718048 -1.8902611367 0 -2.9261870656 1.7110314099 0.1214563936 0 -1.0531496043 0.3842892197 1.859477916 0 -1.2229728436 -0.539102098 1.5513059961 0 2.5490666484 0.6172615416 0.2375147262 0 2.6036341215 -0.2180834284 -0.2718875443 0 -1.9113706239 0.8561321646 1.7780987367 0 2.3996084498 0.3408882704 1.1670492446 0 2.110637707 -1.723296917 -1.1811732081 0 1.271518668 -1.4367244507 -1.5755872382 0 -3.2564852383 1.8178044851 1.0276927328 0 -4.0999247395 1.3480730824 1.0424828099 0 1.4161000846 -2.6557132636 1.3937500035 0 1.5573065516 -1.8527138447 1.9314525218 0 1.75962303 -2.4230643318 0.5100184813 0 1.5933927912 -0.1582892985 2.7207356885 0 1.901580256 0.0433513831 3.6127859383 0 0.6745444041 0.1631580728 2.6667786306 0 -1.2247082872 -2.0972739432 0.7188732842 0 -0.318825323 -2.387040026 0.9721006931 0 -1.1108327886 -1.7210217944 -0.16684144 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4911,.9024,-1.4934;.2109,1.4845,-2.5432;-1.829,1.3303,-1.4648;-.4622,-.516,-1.6288;.1469,1.3139,-.2079;1.146,1.0683,-.0964;-.3331,.9623,.63;2.6145,-2.1419,-1.8903;-2.9262,1.711,.1215;-1.0532,.3843,1.8595;-1.223,-.5391,1.5513;2.5491,.6173,.2375;2.6036,-.2181,-.2719;-1.9114,.8561,1.7781;2.3996,.3409,1.167;2.1106,-1.7233,-1.1812;1.2715,-1.4367,-1.5756;-3.2565,1.8178,1.0277;-4.0999,1.3481,1.0425;1.4161,-2.6557,1.3938;1.5573,-1.8527,1.9315;1.7596,-2.4231,.51;1.5934,-.1583,2.7207;1.9016,.0434,3.6128;.6745,.1632,2.6668;-1.2247,-2.0973,.7189;-.3188,-2.387,.9721;-1.1108,-1.721,-.1668; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF28 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 957.9497869917 28 28 28 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) -0.0320432590 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.390613 0.000000 1.404957 2.312622 0.000000 1.425093 2.300212 2.302987 0.000000 1.492927 2.342362 2.341832 2.395488 0.000000 2.158565 2.652215 3.285147 2.728481 1.034953 0.000000 2.130160 3.261624 2.600310 2.702638 1.027744 1.651353 0.000000 4.366897 4.399272 5.655232 3.489683 4.567490 3.959735 4.967497 0.000000 3.031692 4.122296 1.965949 3.754211 3.116051 4.128388 2.746496 7.042070 0.000000 3.438907 4.710825 3.542291 3.650723 2.564843 3.021574 1.537527 5.821809 2.879103 0.000000 3.447278 4.787058 3.599849 3.269924 2.899152 3.303192 1.973490 5.398075 3.163623 0.988161 0.000000 3.510009 3.735129 4.751222 3.719557 2.540549 1.511111 2.929195 3.484899 5.584640 3.957398 4.158306 0.000000 3.510716 3.712474 4.844491 3.365908 2.896020 1.951977 3.291098 2.514003 5.869849 4.275236 4.250883 0.979933 0.000000 3.566780 4.855166 3.278427 3.948380 2.896581 3.592581 1.954514 6.551955 2.122538 0.982752 1.572261 4.725035 5.073623 0.000000 3.968582 4.456895 5.078095 4.091574 2.812877 1.922750 2.853482 3.944288 5.597737 3.521772 3.747683 0.981200 1.557118 4.384450 0.000000 3.709572 3.969092 4.992581 2.877076 3.745454 3.146472 4.057687 0.965327 6.233864 4.867959 4.470092 2.771842 1.826339 5.620258 3.139827 0.000000 2.930043 3.254913 4.157171 1.963783 3.271313 2.911863 3.632482 1.549119 5.514441 4.529884 4.099473 3.022966 2.226937 5.160929 3.457535 0.970467 0.000000 3.852411 4.988532 2.913395 4.506820 3.655595 4.605171 3.071816 7.659086 0.970444 2.757086 3.156636 5.980812 6.338355 1.815835 5.847401 6.798860 6.154010 0.000000 4.433139 5.608862 3.382867 4.882969 4.427171 5.375456 3.808894 8.115651 1.535477 3.298363 3.478101 6.737295 7.008432 2.360700 6.578288 7.276609 6.592556 0.965534 0.000000 4.963191 5.838925 5.881369 4.152399 4.464802 4.020203 4.090584 3.533391 6.288295 3.944073 3.386676 3.651419 3.182236 4.853127 3.162009 2.825246 3.213067 6.479152 6.824971 0.000000 4.849362 5.742121 5.756166 4.305901 4.073571 3.579652 3.632019 3.975764 6.006503 3.438582 3.098393 3.154963 2.936243 4.403758 2.470966 3.164074 3.543169 6.120627 6.560455 0.976663 0.000000 4.487564 5.195126 5.555726 3.626037 4.132993 3.596397 3.981776 2.563430 6.260874 4.196899 3.678243 3.152945 2.487101 5.083046 2.912165 1.863603 2.358148 6.588953 6.988512 0.976276 1.544897 0.000000 4.819670 5.684960 5.607825 4.824098 3.582874 3.105014 3.055835 5.122352 5.538702 2.835550 3.073190 2.771494 3.159107 3.768419 1.820193 4.235763 4.494039 5.503877 6.123686 2.833628 1.869584 3.169244 0.000000 5.704046 6.544551 6.430841 5.777075 4.392185 3.921692 3.838629 5.963802 6.186912 3.452645 3.788375 3.484403 3.956250 4.308745 2.513601 5.113394 5.432018 6.036309 6.657839 3.527713 2.557434 3.966172 0.965087 0.000000 4.383189 5.394869 4.969926 4.495046 3.141127 2.945665 2.408789 5.462882 4.673312 1.919781 2.310416 3.101833 3.535886 2.820802 2.292732 4.519713 4.573147 4.569185 5.180532 3.180651 2.320283 3.538016 0.974947 1.553995 0.000000 3.798720 5.052831 4.108757 2.931477 3.791635 4.038093 3.188045 4.642075 4.213683 2.736525 1.766592 4.673520 4.378261 3.211864 4.391033 3.856756 3.454276 4.421688 4.499112 2.782298 3.044629 3.009318 3.963434 4.767671 3.537096 0.000000 4.114455 5.256098 4.694446 3.207212 3.912358 3.902198 3.366765 4.105781 4.931138 3.001156 2.137250 4.217849 3.846121 3.701891 3.856096 3.313523 3.150081 5.129684 5.315330 1.805530 2.173875 2.129499 3.417840 4.220216 3.219041 0.984232 0.000000 3.004344 4.203493 3.392793 2.002555 3.285488 3.588719 2.905155 4.126156 3.893278 2.922607 2.088430 4.361873 4.008382 3.326466 4.284149 3.377387 2.782263 4.307439 4.451570 3.113597 3.396932 3.031587 4.253595 5.145214 3.842800 0.969032 1.538845 0.000000 BF3H16O8 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3642,-1.2734,.0422;1.4729,-2.558,.5636;2.6228,-.7332,-.2707;.5675,-1.304,-1.139;.7334,-.3941,1.0707;-.2034,-.6821,1.4033;.65,.5902,.787;-2.6376,-2.6772,-.9995;3.2099,1.1299,-.0491;.5042,2.0453,.3122;.1947,1.9021,-.6152;-1.6322,-.9173,1.8353;-2.003,-1.3416,1.0336;1.4544,2.2866,.2434;-1.9517,.01,1.8051;-2.2222,-1.8572,-.7047;-1.3005,-1.895,-1.0059;3.2554,2.0815,.1357;3.6251,2.4736,-.6654;-2.9889,.838,-1.0648;-2.7946,1.2107,-.1832;-2.8562,-.1235,-.9598;-2.0824,1.7895,1.4456;-2.4656,2.4608,2.0235;-1.1804,2.0915,1.2318;-.4528,1.2599,-2.1283;-1.3856,1.1422,-1.8373;-.0617,.3797,-2.0218; 0.6460413 0.4817204 0.3865731 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= 612 RedAO= T EigKep= 4.65D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 684 684 684 684 684 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.565323364093 -936.603002469660 -0.037679105567 -936.603175016604 -0.000172546944 -936.603330998951 -0.000155982347 -936.603341127572 -0.000010128621 -936.603341998788 -0.000000871216 -936.603342033269 -0.000000034480 -936.603342044003 -0.000000010734 -936.603342044014 -0.000000000012 -936.603342044158 -0.000000000144 -936.603342044 10 9.333800237791e+02 -4.134962857450e+03 1.307051062046e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. 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50.06453 50.07092 50.08098 50.11068 50.12535 66.98454 67.07291 67.07572 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.269537 -0.480638 -0.482449 -0.449869 -1.134235 0.689935 0.669170 0.330462 0.397795 -0.932503 0.444026 -0.853554 0.391034 0.459740 0.407839 -0.660716 0.348399 -0.698083 0.290653 -0.802128 0.387102 0.395247 -0.670835 0.336260 0.367473 -0.781573 0.435299 0.326613 -0.00000 -3.6075 2.6448 0.7354 4.5332 -78.4464 -71.1673 -83.2281 14.7057 -12.8066 14.4393 -0.8324 6.4466 -5.6141 14.7057 -12.8066 14.4393 14.0301 10.8615 15.8204 -41.8035 4.7004 -5.2727 3.9502 3.3577 -6.5349 -51.3561 -1830.0704 -1081.3174 -717.2562 129.5376 -179.2792 90.2703 89.6362 -32.8837 100.3979 -381.7363 -396.5590 -282.6105 35.5396 -67.3252 -15.3894 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF28water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.603342 RMSD=2.288e-09 Dipole=0.8039201,-0.6558181,1.4506839 Quadrupole=9.0928922,-14.0827811,4.9898888,-4.0152506,-1.6598946,13.1908907 PG=C01 [X(B1F3H16O8)] 0 -0.4911306797 0.9023911358 -1.493399283 0 0.21095027 1.484471722 -2.5431945629 0 -1.8290358482 1.3302890957 -1.4648133106 0 -0.4622068973 -0.5159594925 -1.628804898 0 0.1468560686 1.3139351071 -0.2079277859 0 1.1460413778 1.068326999 -0.0964262461 0 -0.3331314189 0.9622737014 0.6300486222 0 2.6144693056 -2.1418718048 -1.8902611367 0 -2.9261870656 1.7110314099 0.1214563936 0 -1.0531496043 0.3842892197 1.859477916 0 -1.2229728436 -0.539102098 1.5513059961 0 2.5490666484 0.6172615416 0.2375147262 0 2.6036341215 -0.2180834284 -0.2718875443 0 -1.9113706239 0.8561321646 1.7780987367 0 2.3996084498 0.3408882704 1.1670492446 0 2.110637707 -1.723296917 -1.1811732081 0 1.271518668 -1.4367244507 -1.5755872382 0 -3.2564852383 1.8178044851 1.0276927328 0 -4.0999247395 1.3480730824 1.0424828099 0 1.4161000846 -2.6557132636 1.3937500035 0 1.5573065516 -1.8527138447 1.9314525218 0 1.75962303 -2.4230643318 0.5100184813 0 1.5933927912 -0.1582892985 2.7207356885 0 1.901580256 0.0433513831 3.6127859383 0 0.6745444041 0.1631580728 2.6667786306 0 -1.2247082872 -2.0972739432 0.7188732842 0 -0.318825323 -2.387040026 0.9721006931 0 -1.1108327886 -1.7210217944 -0.16684144