Gaussian 16 GINC-CIBELES2-061 LAMSABHI Optimization 8h2O-BF3/ CONF123 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:.7281,-1.6287,-.163;.3704,-.5552,-.9827;-.0975,-2.7137,-.4171;2.0615,-1.9581,-.3788;.584,-1.2551,1.2845;1.0436,-.3287,1.5315;-.3841,-1.2366,1.6313;-.2521,1.5909,-2.5969;-2.233,.8554,-2.0701;-1.7977,-1.1499,2.145;-2.2902,-1.8558,1.7113;1.6477,.9179,1.7891;1.0198,1.5726,1.3935;-2.1311,-.3129,1.737;2.4398,.9282,1.2037;-1.101,1.9783,-2.8348;-1.1507,2.7744,-2.2954;-2.8189,.2403,-1.5783;-2.3358,-.5926,-1.5698;-.1389,2.5804,.6284;-.9916,2.1153,.7562;.0683,2.4383,-.3009;3.7702,.7802,.0675;3.3724,.2332,-.6183;4.3907,.1869,.5041;-2.4705,1.1178,.9105;-3.2651,1.5784,1.1998;-2.6509,.8144,-.0176; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084216/Gau-4524.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084216/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF12 #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/ CONF123 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 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 13 14 15 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 13 15 20 26 23 17 19 28 21 22 26 24 25 27 28 1.3973 1.3868 1.3903 1.5019 1.0633 1.0285 1.409 1.5066 0.963 1.7683 0.9816 0.9638 0.9891 0.9896 0.985 1.7157 1.6868 1.7558 0.963 0.9629 1.6714 0.9796 0.9626 1.7905 0.9633 0.9632 0.963 0.9929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 9 9 9 19 13 13 21 15 15 24 14 14 14 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 17 17 19 28 28 21 22 22 24 25 25 21 27 28 27 28 28 109.9463 109.661 110.4715 110.9284 108.3073 107.4896 113.5271 114.8213 108.2307 106.4896 102.9677 105.1822 103.8955 104.2024 105.409 101.6514 103.8674 104.4549 104.2934 101.1028 103.7974 104.5253 101.4479 104.0776 101.2836 104.2905 103.8252 110.4016 115.1196 103.6138 116.1673 103.8707 106.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 12 10 12 20 18 5 5 16 12 10 12 20 18 6 7 9 13 14 15 21 28 6 7 9 13 14 15 21 28 12 10 18 20 26 23 26 26 12 10 18 20 26 23 26 26 8 8 1 1 1 1 1 1 8 8 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.1533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.8701 176.8065 174.5575 171.329 173.248 174.1991 174.9348 180.7638 182.0703 176.5619 178.989 182.4307 180.3767 181.2616 179.1706 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 15 15 6 6 13 13 8 8 17 17 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 26 26 20 20 20 20 23 23 23 23 18 18 18 18 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 21 27 28 21 27 28 21 22 21 22 24 25 24 25 19 28 19 28 14 21 27 14 21 27 14 27 28 14 27 28 -49.1279 76.1334 -169.5963 -44.3351 70.4874 -164.2514 36.4929 -73.8761 163.766 53.3971 74.2732 -35.401 -53.6335 -163.3078 -30.8012 -165.1994 78.451 -140.4928 85.109 -31.2407 32.1369 -75.1477 140.264 32.9794 30.6789 -76.1574 -76.9921 176.1715 -28.8917 77.6372 -136.1014 -29.5725 -130.063 -15.8832 107.7389 -22.7634 91.4163 -144.9616 0.3081 134.5146 -109.1864 104.9258 -120.8677 -4.5688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 930.8865393133 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= 1.58D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 107 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00138 0.00197 0.00236 0.00292 0.00390 0.00532 0.00724 0.00882 0.01039 0.01237 0.01289 0.01444 0.01699 0.01985 0.02123 0.02285 0.02441 0.02549 0.02842 0.03188 0.03386 0.03586 0.03926 0.04019 0.04351 0.04662 0.04877 0.05495 0.05536 0.05894 0.06211 0.06530 0.06835 0.07288 0.07480 0.07547 0.07733 0.07815 0.08415 0.09033 0.09209 0.09987 0.10107 0.10888 0.11385 0.12477 0.12800 0.13198 0.14433 0.15222 0.16580 0.24736 0.25336 0.28694 0.32708 0.34794 0.41317 0.42737 0.44514 0.46221 0.47176 0.48089 0.49310 0.50401 0.51797 0.52245 0.53871 0.54720 0.54888 0.55166 0.55371 0.55810 0.56144 0.60205 0.65738 0.84540 1.37552 -1.26406039e-07 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 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 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 2.67170 2.63414 2.66202 2.82364 1.97325 1.93692 2.79480 2.90228 1.83365 3.38204 1.85850 1.82552 1.86786 1.86703 1.85743 3.31271 3.27512 3.41302 1.82471 1.82416 3.26093 1.85762 1.82523 3.39330 1.83449 1.82492 1.82518 1.87107 1.92021 1.90972 1.91872 1.93772 1.89175 1.88532 1.98145 1.96550 1.88293 1.91461 1.82019 1.84683 1.79151 1.79089 1.84299 1.73433 1.83873 1.94689 1.83688 1.80536 1.93935 1.84116 1.84220 1.82398 1.63500 1.94752 1.83098 1.89153 1.98234 1.99129 1.96019 1.78219 1.84749 3.09888 3.08901 3.06581 3.04311 3.05601 2.90265 3.10230 3.09386 3.15406 3.18402 3.07443 3.09049 3.26756 3.16704 3.14945 3.04136 -1.03704 1.10920 -3.13645 -0.99022 1.04574 -3.09121 0.77308 -1.19174 2.94875 0.98393 1.18763 -0.71561 -0.99211 -2.89535 -0.46600 -2.63405 1.48642 -2.48070 1.63443 -0.52827 0.58786 -1.32137 2.43959 0.53037 0.14115 -1.70427 -1.68082 2.75695 -1.34154 0.67599 3.02546 -1.24019 -1.61123 0.39418 2.43113 0.34204 2.34744 -1.89880 -0.10323 2.10413 -2.20428 1.82374 -2.25208 -0.27731 0.00004 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00012 0.00016 -0.00004 -0.00064 -0.00003 0.00001 0.00017 -0.00003 -0.00000 0.00004 -0.00001 -0.00001 0.00023 -0.00049 0.00023 0.00000 0.00000 0.00009 -0.00006 -0.00002 0.00045 -0.00000 -0.00001 -0.00001 -0.00004 -0.00003 -0.00001 0.00003 -0.00005 0.00006 0.00000 0.00005 0.00008 0.00005 0.00005 0.00010 -0.00002 0.00007 0.00021 -0.00009 -0.00024 -0.00003 -0.00063 -0.00009 0.00022 -0.00081 0.00004 -0.00030 0.00016 -0.00023 0.00059 -0.00002 -0.00038 0.00007 0.00015 0.00029 -0.00023 0.00009 0.00017 0.00008 0.00043 -0.00033 0.00027 -0.00003 0.00001 -0.00028 -0.00006 0.00042 -0.00020 0.00031 -0.00019 -0.00033 -0.00014 0.00004 -0.00047 -0.00031 -0.00049 -0.00033 -0.00047 -0.00031 0.00010 -0.00000 0.00021 0.00011 0.00047 0.00046 0.00026 0.00025 -0.00026 -0.00042 -0.00065 -0.00041 -0.00058 -0.00080 0.00014 0.00011 0.00028 0.00024 -0.00033 -0.00028 -0.00045 -0.00040 0.00066 -0.00008 0.00096 0.00022 0.00081 0.00020 0.00049 0.00046 -0.00015 0.00013 -0.00018 -0.00020 -0.00009 -0.00043 -0.00045 -0.00034 0.00008 -0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00000 0.00008 -0.00000 0.00006 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00014 0.00017 0.00011 -0.00000 0.00001 0.00008 0.00001 0.00002 0.00019 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00004 -0.00003 0.00002 0.00000 0.00005 0.00004 0.00007 -0.00002 -0.00011 -0.00005 0.00001 0.00009 0.00030 0.00012 -0.00018 0.00003 -0.00006 0.00005 0.00004 -0.00007 -0.00003 -0.00005 -0.00008 -0.00021 0.00001 0.00002 -0.00003 -0.00016 0.00023 -0.00011 0.00008 0.00002 -0.00016 0.00015 -0.00004 0.00006 -0.00015 -0.00046 0.00012 0.00005 0.00002 0.00010 -0.00028 -0.00026 0.00006 0.00016 0.00005 0.00005 -0.00007 -0.00001 -0.00005 0.00000 -0.00011 -0.00005 0.00019 0.00020 0.00031 0.00032 -0.00016 -0.00037 -0.00021 -0.00043 -0.00029 -0.00002 -0.00013 -0.00012 0.00016 0.00004 -0.00012 -0.00001 0.00030 0.00040 0.00021 0.00034 0.00009 0.00023 0.00007 0.00001 0.00016 0.00011 -0.00003 0.00010 0.00002 0.00004 0.00016 0.00009 0.00029 -0.00000 -0.00000 0.00023 -0.00007 -0.00007 0.00008 -0.00003 0.00004 -0.00011 0.00015 -0.00006 -0.00065 0.00005 0.00001 0.00023 -0.00001 0.00000 0.00004 -0.00000 -0.00003 0.00009 -0.00031 0.00034 -0.00000 0.00001 0.00016 -0.00005 -0.00001 0.00065 0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00005 0.00000 -0.00002 0.00006 0.00005 0.00009 0.00015 0.00002 -0.00006 0.00005 -0.00000 0.00016 0.00051 0.00002 -0.00042 -0.00000 -0.00069 -0.00004 0.00026 -0.00089 0.00001 -0.00035 0.00008 -0.00045 0.00060 0.00001 -0.00040 -0.00009 0.00038 0.00018 -0.00015 0.00010 0.00001 0.00024 0.00039 -0.00027 0.00012 -0.00048 0.00013 -0.00023 -0.00003 0.00052 -0.00048 0.00005 -0.00013 -0.00017 -0.00010 0.00009 -0.00054 -0.00032 -0.00054 -0.00032 -0.00058 -0.00036 0.00028 0.00020 0.00052 0.00044 0.00031 0.00008 0.00004 -0.00018 -0.00054 -0.00044 -0.00078 -0.00053 -0.00043 -0.00077 0.00002 0.00010 0.00057 0.00065 -0.00012 0.00006 -0.00036 -0.00017 0.00073 -0.00007 0.00113 0.00033 0.00078 0.00030 0.00051 0.00049 0.00001 0.00022 0.00012 -0.00020 -0.00009 -0.00020 -0.00052 -0.00041 2.67178 2.63411 2.66206 2.82353 1.97340 1.93686 2.79415 2.90233 1.83366 3.38226 1.85849 1.82553 1.86790 1.86703 1.85740 3.31280 3.27480 3.41336 1.82470 1.82418 3.26109 1.85757 1.82522 3.39395 1.83450 1.82492 1.82517 1.87104 1.92018 1.90967 1.91873 1.93769 1.89181 1.88537 1.98154 1.96564 1.88295 1.91454 1.82024 1.84683 1.79167 1.79140 1.84302 1.73392 1.83873 1.94620 1.83684 1.80562 1.93846 1.84117 1.84185 1.82405 1.63455 1.94812 1.83099 1.89113 1.98225 1.99167 1.96037 1.78204 1.84759 3.09888 3.08925 3.06620 3.04285 3.05613 2.90217 3.10242 3.09364 3.15403 3.18455 3.07395 3.09054 3.26743 3.16687 3.14935 3.04145 -1.03758 1.10887 -3.13699 -0.99054 1.04516 -3.09157 0.77336 -1.19154 2.94927 0.98437 1.18795 -0.71552 -0.99207 -2.89554 -0.46654 -2.63449 1.48564 -2.48123 1.63401 -0.52904 0.58788 -1.32127 2.44016 0.53102 0.14102 -1.70421 -1.68118 2.75678 -1.34082 0.67592 3.02659 -1.23986 -1.61044 0.39448 2.43164 0.34253 2.34746 -1.89858 -0.10312 2.10393 -2.20437 1.82354 -2.25260 -0.27772 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.001288 0.000409 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.301283e-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 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 13 14 15 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 13 15 20 26 23 17 19 28 21 22 26 24 25 27 28 1.4138 1.3939 1.4087 1.4942 1.0442 1.025 1.4789 1.5358 0.9703 1.7897 0.9835 0.966 0.9884 0.988 0.9829 1.753 1.7331 1.8061 0.9656 0.9653 1.7256 0.983 0.9659 1.7957 0.9708 0.9657 0.9658 0.9901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 9 9 9 19 13 13 21 15 15 24 14 14 14 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 17 17 19 28 28 21 22 22 24 25 25 21 27 28 27 28 28 110.0198 109.4192 109.9348 111.023 108.3896 108.0211 113.5286 112.6146 107.8837 109.6988 104.2891 105.8156 102.646 102.6105 105.5957 99.37 105.3516 111.5485 105.2454 103.4393 111.1166 105.4909 105.5503 104.5061 93.6785 111.5847 104.9077 108.3767 113.5796 114.0927 112.3105 102.1122 105.8534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 12 10 12 20 18 5 5 16 12 10 12 20 6 7 9 13 14 15 21 28 6 7 9 13 14 15 21 12 10 18 20 26 23 26 26 12 10 18 20 26 23 26 8 8 1 1 1 1 1 1 8 8 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.5526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.9875 175.658 174.3576 175.0963 166.3098 177.7484 177.2653 180.7144 182.4311 176.152 177.0721 187.2176 181.4582 180.4499 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 15 15 6 6 13 13 8 8 17 17 9 9 9 19 19 19 13 13 13 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 26 26 20 20 20 20 23 23 23 23 18 18 18 18 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 21 27 28 21 27 28 21 22 21 22 24 25 24 25 19 28 19 28 14 21 27 14 21 27 14 27 28 14 27 -59.4178 63.5523 -179.7052 -56.7352 59.9165 -177.1135 44.2943 -68.2818 168.951 56.3749 68.0464 -41.0012 -56.8439 -165.8916 -26.6997 -150.9201 85.1659 -142.1335 93.6462 -30.2679 33.6817 -75.7088 139.7783 30.3878 8.087 -97.6476 -96.3038 157.9616 -76.8648 38.7314 173.3461 -71.0576 -92.3164 22.5851 139.2933 19.5972 134.4987 -108.7931 -5.9148 120.5577 -126.296 104.4926 -129.0349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0285453450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.7281,-1.6287,-.163;.3704,-.5552,-.9827;-.0975,-2.7137,-.4171;2.0615,-1.9581,-.3788;.584,-1.2551,1.2845;1.0436,-.3287,1.5315;-.3841,-1.2366,1.6313;-.2521,1.5909,-2.5969;-2.2329,.8554,-2.07;-1.7977,-1.1499,2.145;-2.2901,-1.8558,1.7113;1.6477,.9179,1.7891;1.0198,1.5726,1.3935;-2.1311,-.3129,1.737;2.4398,.9282,1.2037;-1.101,1.9783,-2.8348;-1.1507,2.7744,-2.2954;-2.8189,.2403,-1.5783;-2.3358,-.5926,-1.5698;-.1389,2.5803,.6284;-.9916,2.1153,.7562;.0683,2.4383,-.3009;3.7702,.7802,.0675;3.3724,.2332,-.6183;4.3907,.1869,.5041;-2.4705,1.1178,.9105;-3.2651,1.5784,1.1998;-2.6508,.8144,-.0176; 0.000000 1.397279 0.000000 1.386829 2.279866 0.000000 1.390273 2.278692 2.287700 0.000000 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-1539.8397 -1168.4167 -973.4897 53.4031 -183.1037 -26.0100 -40.8349 -91.5797 22.9459 -512.9698 -478.7197 -442.1363 -6.7627 -3.6451 46.0401 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:.8199,-1.5248,-.2048;.1157,-.5402,-.9352;.2649,-2.7816,-.4401;2.1799,-1.4963,-.5711;.7292,-1.2359,1.2584;1.1205,-.3051,1.5246;-.2319,-1.2858,1.6111;-.2315,.8662,-2.1357;-2.3926,1.0653,-2.1196;-1.6859,-1.2657,2.1053;-2.1627,-2.0249,1.7454;1.6716,1.031,1.8383;1.0184,1.6393,1.4146;-2.08,-.4698,1.6714;2.4746,1.0701,1.2728;-.7551,1.3834,-2.768;-.4905,2.3015,-2.6283;-3.2513,.8837,-1.676;-3.4916,-.0117,-1.945;-.2421,2.561,.618;-1.0663,2.0397,.7414;-.0532,2.495,-.3269;3.7812,.7834,.0593;3.3796,-.0358,-.2723;4.6033,.5037,.4818;-2.5391,1.0312,.9365;-3.2409,1.495,1.4111;-2.8562,.9436,.0027; 0.000000 1.413801 0.000000 1.393926 2.300262 0.000000 1.408678 2.303805 2.310033 0.000000 1.494206 2.381598 2.343041 2.349335 0.000000 2.137458 2.667429 3.274943 2.633069 1.044199 0.000000 2.112123 2.675859 2.586877 3.259296 1.024975 1.672800 0.000000 3.248186 1.881426 4.053126 3.720761 4.106256 4.073962 4.320820 0.000000 4.549236 3.204996 4.968082 5.465070 5.143135 5.244021 4.910670 2.170258 0.000000 3.418024 3.607795 3.547235 4.707482 2.559441 3.022560 1.535819 4.964436 4.876739 0.000000 3.598519 3.818437 3.352960 4.950069 3.036851 3.712901 2.071749 5.210596 4.953846 0.966025 0.000000 3.381069 3.547059 4.658972 3.528549 2.522539 1.478945 3.007079 4.409239 5.673077 4.076638 4.903955 0.000000 3.559997 3.329697 4.853104 3.888960 2.893931 1.950177 3.187210 3.842502 4.945262 4.028598 4.863680 0.987991 0.000000 3.611527 3.408862 3.911781 4.922331 2.940937 3.208115 2.021159 4.437987 4.101984 0.988428 1.559060 4.044125 3.756973 0.000000 3.413874 3.610050 4.759454 3.173810 2.892100 1.946312 3.604143 4.356829 5.932745 4.843419 5.595221 0.982912 1.569842 4.824380 0.000000 4.184347 2.796088 4.879267 4.661902 5.027523 4.979487 5.155145 0.970328 1.789697 5.624348 5.828296 5.218349 4.550339 4.989858 5.182359 0.000000 4.715057 3.363021 5.585462 5.078066 5.395164 5.161066 5.559584 1.539481 2.324827 6.046578 6.375238 5.122497 4.365932 5.356754 5.052420 0.965593 0.000000 4.953877 3.730051 5.227451 6.031863 5.380344 5.547073 4.962783 3.054638 0.983474 4.622630 4.620760 6.050417 5.324879 3.795978 6.443311 2.770102 3.246408 0.000000 4.889530 3.783086 4.903960 6.021423 5.438342 5.778891 4.989504 3.381602 1.548648 4.608441 4.408872 6.485319 5.861207 3.909091 6.864386 3.180001 3.850257 0.965306 0.000000 4.300995 3.486796 5.469932 4.872497 3.971105 3.300431 3.972939 3.233433 3.788973 4.352027 5.098052 2.737174 1.753010 3.697764 3.167266 3.621456 3.266168 4.139029 4.873112 0.000000 4.142366 3.296069 5.139425 4.976325 3.771043 3.300557 3.537219 3.217377 3.300592 3.629037 4.327970 3.117195 2.227071 2.861877 3.709500 3.583795 3.428592 3.457557 4.160190 0.983009 0.000000 4.115335 3.100138 5.287390 4.580023 4.128530 3.556132 4.252325 2.440537 3.275691 4.766947 5.401247 3.131536 2.216703 4.109882 3.313478 2.772546 2.350571 3.826754 4.552353 0.965869 1.541057 0.000000 3.763893 4.022099 5.032245 2.856382 3.851038 3.226669 4.774420 4.574599 6.553090 6.186638 6.786716 2.770660 3.194107 6.206753 1.806094 5.378839 5.270293 7.244199 7.585763 4.433808 5.053918 4.216831 0.000000 2.962017 3.368511 4.155603 1.913562 3.287578 2.899132 4.260624 4.162396 6.159749 5.729316 6.224510 2.917184 3.350625 5.811539 2.104602 5.033679 5.098170 6.839944 7.071899 4.544458 5.010116 4.265188 0.970771 0.000000 4.347430 4.820424 5.519516 3.313872 4.317192 3.724439 5.277963 5.509839 7.485004 6.732057 7.332725 3.273046 3.874377 6.857824 2.340476 6.328336 6.233179 8.154521 8.466583 5.265782 5.879727 5.128607 0.965705 1.535363 0.000000 4.372507 3.608364 4.929007 5.561443 3.990579 3.940042 3.338650 3.845839 3.059859 2.714664 3.183634 4.306174 3.640683 1.733117 5.025082 4.126810 4.303355 2.711930 3.209064 2.778158 1.795659 3.149369 6.385712 6.134366 7.176265 0.000000 5.312314 4.573128 5.831570 6.500883 4.821038 4.719617 4.102055 4.693732 3.656534 3.243637 3.696484 4.952811 4.261786 2.296902 5.732901 4.863817 4.952990 3.147087 3.687319 3.279981 2.339665 3.765868 7.186352 7.000554 7.960993 0.965843 0.000000 4.432868 3.451573 4.880066 5.625339 4.379741 4.437296 3.800596 3.386336 2.175731 3.266753 3.511465 4.886529 4.182174 2.320569 5.481450 3.504962 3.789779 1.725608 2.260479 3.134986 2.225052 3.220527 6.639595 6.318208 7.487808 0.990127 1.560669 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:1.1225,-1.0053,-.868;.0569,-.1062,-1.1022;.8965,-2.2008,-1.5483;2.3336,-.4128,-1.2762;1.224,-1.3057,.5921;1.3895,-.4597,1.1813;.3933,-1.7843,.9547;-.8712,1.4458,-1.6215;-2.9648,.9215,-1.3941;-.8967,-2.4102,1.5052;-1.2065,-3.0997,.9036;1.6045,.776,1.9651;.7451,1.2516,1.8591;-1.5641,-1.6833,1.4483;2.2501,1.2706,1.4131;-1.6213,1.9581,-1.9627;-1.5952,2.7977,-1.4866;-3.6466,.3278,-1.0069;-3.6794,-.4379,-1.5939;-.8412,1.9409,1.5737;-1.4563,1.1753,1.5306;-.8165,2.2824,.6705;3.3425,1.8735,.1073;3.1251,1.1454,-.4969;4.2722,1.7404,.3323;-2.539,-.2512,1.3999;-3.242,-.2399,2.062;-2.9845,-.0948,.5296; 0.5982955 0.4101082 0.3870313 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= 371 370 371 371 371 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= 1.46D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 -1.80873681e+00 1.27203928e+00 4.77339168e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 -0.000905194 0.003319757 0.007492540 -0.002579711 0.007710797 -0.004369731 -0.007194227 -0.008381510 -0.000873592 0.010365145 -0.001666322 -0.001892488 -0.000524058 0.000027039 0.001076733 -0.001319164 -0.003492314 -0.001971528 0.003464214 -0.000044483 -0.001924095 0.003884682 -0.002242342 0.000602708 0.001019556 0.001187024 -0.001634609 -0.000691658 -0.000657389 0.002508119 -0.001732479 -0.002230249 -0.000347842 0.001482317 0.002583148 0.002142085 -0.000063030 0.000398160 0.000318604 -0.000509461 0.001308720 -0.000581389 0.000424779 0.000316087 -0.000043835 -0.001746646 -0.000730117 -0.001400291 -0.001279569 0.003515498 0.001309532 -0.002515176 0.000479036 -0.000018818 0.001413382 -0.003510914 -0.000032267 0.000917551 0.001982019 0.001956049 -0.002838609 -0.001646917 0.000557865 0.001203949 0.000541842 -0.004029051 -0.000034440 0.002891590 0.000593768 -0.002251980 -0.002359271 -0.002905596 0.003017742 -0.001414375 0.001876030 0.001648497 0.000957111 0.000685909 -0.002172740 0.001448423 0.000988347 -0.000483671 -0.000290050 -0.000083156 0.010365145 0.002708812 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.554435297989 -936.554439355584 -0.000004057595 -936.554439366347 -0.000000010763 -936.554439400684 -0.000000034337 -936.554439402130 -0.000000001446 -936.554439402163 -0.000000000033 -936.554439402187 -0.000000000024 -936.554439402 7 9.335052899498e+02 -4.078332210708e+03 1.279173092686e+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) PT76070.400S Fri May 5 16:27:34 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 0.958275 -0.409682 -0.441933 -0.431758 -0.934616 0.578239 0.576308 0.312500 0.419793 -0.752711 0.321340 -0.860132 0.438019 0.449031 0.432115 -0.603094 0.306655 -0.706556 0.301525 -0.658121 0.386618 0.287705 -0.601888 0.316350 0.305383 -0.782562 0.343533 0.449664 -0.00000 -24.65596 -24.65274 -24.64981 -19.16305 -19.13599 -19.13445 -19.13361 -19.13345 -19.12685 -19.12614 -19.12548 -6.87225 -1.21057 -1.16774 -1.16481 -1.06403 -1.03108 -1.02657 -1.02397 -1.01907 -1.01390 -1.00624 -1.00251 -0.59540 -0.57925 -0.55256 -0.54709 -0.54370 -0.54164 -0.53517 -0.53313 -0.53084 -0.52616 -0.50759 -0.50222 -0.44183 -0.43437 -0.43204 -0.42696 -0.41761 -0.41742 -0.40785 -0.40563 -0.40019 -0.39207 -0.38716 -0.38278 -0.37907 -0.37213 -0.33718 -0.33484 -0.33171 -0.33114 -0.32720 -0.32603 -0.32228 -0.00772 0.01714 0.02070 0.03058 0.05649 0.06345 0.06955 0.08205 0.09293 0.10986 0.11296 0.12401 0.12694 0.13294 0.13582 0.14325 0.14857 0.15265 0.15792 0.17057 0.17307 0.17471 0.18175 0.18282 0.19088 0.19544 0.20036 0.20432 0.21097 0.21865 0.22656 0.22831 0.23133 0.24240 0.24382 0.24897 0.25390 0.25820 0.26648 0.26896 0.27404 0.28338 0.28450 0.28810 0.29137 0.29208 0.29911 0.30005 0.30869 0.31304 0.32114 0.33003 0.34198 0.35184 0.35954 0.36996 0.38026 0.39668 0.40664 0.42473 0.42953 0.43696 0.46023 0.46513 0.48688 0.50039 0.50191 0.51221 0.51988 0.53373 0.53816 0.54432 0.54643 0.56478 0.57541 0.58127 0.58631 0.59665 0.61341 0.62360 0.63031 0.64643 0.65197 0.66527 0.67206 0.68639 0.70392 0.78075 0.92929 0.94585 0.96230 0.96301 0.97324 0.97639 0.98346 0.99678 1.00314 1.00620 1.01439 1.02450 1.03364 1.04742 1.05586 1.05959 1.07347 1.08369 1.09234 1.10908 1.11032 1.12396 1.13309 1.13738 1.16263 1.18255 1.23255 1.23823 1.24556 1.26634 1.27855 1.28821 1.29512 1.30400 1.30963 1.31767 1.33193 1.33899 1.34413 1.35010 1.36876 1.37664 1.38397 1.38514 1.39204 1.40998 1.42584 1.43027 1.43282 1.44658 1.45549 1.46608 1.48232 1.48733 1.51455 1.51739 1.53584 1.55645 1.57981 1.58481 1.59921 1.60403 1.62659 1.63088 1.63995 1.64985 1.66534 1.69124 1.69954 1.71911 1.72904 1.74234 1.78400 1.78630 1.81255 1.85153 1.86963 1.97857 2.01046 2.01849 2.02520 2.03597 2.03704 2.05261 2.07952 2.09113 2.12582 2.21105 2.23099 2.27202 2.28069 2.28639 2.30358 2.33120 2.35903 2.38866 2.40587 2.41219 2.43265 2.46450 2.57847 2.60177 2.61162 2.62095 2.66173 2.66810 2.69158 2.71467 2.73146 2.74219 2.75901 2.77317 2.81276 2.85916 2.87262 2.93312 3.07820 3.08264 3.08829 3.09394 3.10462 3.10946 3.11631 3.13416 3.13920 3.14880 3.15573 3.16435 3.17716 3.18631 3.22340 3.27665 3.29366 3.29854 3.30819 3.32181 3.33138 3.34115 3.34564 3.44141 3.59261 3.67985 3.69228 3.69777 3.70898 3.72671 3.73909 3.77393 3.79461 3.79974 3.80204 3.81688 3.83255 3.83975 3.87528 3.88773 3.88995 3.90014 3.90681 3.92615 3.93411 3.93841 3.94487 3.95432 3.97252 4.08168 4.23908 4.24859 4.39416 4.65246 4.69792 4.98949 4.99641 5.00778 5.01217 5.02234 5.03537 5.06862 5.10123 5.35643 5.36855 5.37696 5.40508 5.40921 5.43037 5.48018 5.55174 5.62552 5.62772 5.65263 5.66258 5.67308 5.68766 5.71130 5.78166 6.31096 6.34400 6.34875 6.40622 6.42218 6.46905 6.48459 6.63837 6.69500 14.56257 49.87160 49.87514 49.88988 49.90475 49.91845 49.93470 49.94293 49.97238 66.82243 66.83876 66.84582 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 0.986319 -0.415542 -0.419492 -0.439600 -0.909551 0.589266 0.570919 0.330717 0.416458 -0.752111 0.325228 -0.852806 0.440001 0.446413 0.415240 -0.647154 0.310737 -0.726645 0.311628 -0.650759 0.370011 0.286280 -0.664354 0.334634 0.324270 -0.752306 0.333891 0.438310 -0.00000 -1.74388784e+00 3.01097658e-01 6.74784066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4325 0.7653 1.7151 4.8140 -59.8964 -74.7246 -92.2211 11.9997 -2.2211 -4.8730 15.7176 0.8894 -16.6070 11.9997 -2.2211 -4.8730 56.2058 -1.8495 -8.0882 -35.3724 -11.9290 31.3506 -26.9843 -10.0971 -10.6384 -7.7872 -1588.4689 -970.2288 -1006.6919 215.9661 -57.5973 -6.6386 -49.9632 -69.4133 20.8438 -487.6141 -428.8043 -421.1793 33.8372 34.2773 41.6279 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5544394 1.25E-9 1.405E-5 16.2056773,-6.9914423,-9.214235,3.1926812,-2.4294054,-5.0859242 C01 [X(B1F3H16O8)] -1.5933692 1.0054751 0.1932161 0.000009983 -0.000049946 0.000018977 -0.000014374 0.000026799 -0.000021922 0.000012584 0.000018767 -0.000002087 0.000018221 0.000010351 -0.000014475 -0.000016101 0.000016682 0.000004152 -0.000010718 -0.000011493 0.000011586 0.000028494 -0.000007120 -0.000013527 -0.000014725 -0.000000005 -0.000000878 -0.000000182 -0.000009280 0.000008019 -0.000003414 0.000000207 0.000019024 0.000014040 -0.000013009 -0.000006426 0.000005370 -0.000026070 -0.000033231 -0.000006800 0.000017001 -0.000006783 0.000006555 -0.000003004 0.000012021 -0.000001805 0.000022849 0.000009096 0.000014136 0.000003068 -0.000004624 -0.000020997 0.000004165 0.000007094 -0.000010958 0.000012348 -0.000003554 -0.000001387 -0.000015586 0.000009368 -0.000008985 0.000009419 0.000016101 0.000006912 0.000001771 0.000000832 0.000007375 -0.000008492 0.000000324 0.000009286 0.000012660 -0.000005378 -0.000011239 0.000010125 0.000004002 0.000003914 0.000011243 -0.000008935 -0.000026425 -0.000011423 -0.000024485 0.000009930 -0.000016086 0.000018435 0.000001310 -0.000005943 0.000007273 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:.8199,-1.5248,-.2048;.1157,-.5402,-.9352;.2649,-2.7816,-.4401;2.1799,-1.4963,-.5711;.7292,-1.2359,1.2584;1.1205,-.3051,1.5246;-.2319,-1.2858,1.6111;-.2315,.8662,-2.1357;-2.3926,1.0653,-2.1196;-1.6859,-1.2657,2.1053;-2.1627,-2.0249,1.7454;1.6716,1.031,1.8383;1.0184,1.6393,1.4146;-2.08,-.4698,1.6714;2.4746,1.0701,1.2728;-.7551,1.3834,-2.768;-.4905,2.3015,-2.6283;-3.2513,.8837,-1.676;-3.4916,-.0117,-1.945;-.2421,2.561,.618;-1.0663,2.0397,.7414;-.0532,2.495,-.3269;3.7812,.7834,.0593;3.3796,-.0358,-.2723;4.6033,.5037,.4818;-2.5391,1.0312,.9365;-3.2409,1.495,1.4111;-2.8562,.9436,.0027; Gaussian 16 GINC-CIBELES2-061 LAMSABHI Optimization 8h2O-BF3/ CONF123 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:.8199,-1.5248,-.2048;.1157,-.5402,-.9352;.2649,-2.7816,-.4401;2.1799,-1.4963,-.5711;.7292,-1.2359,1.2584;1.1205,-.3051,1.5246;-.2319,-1.2858,1.6111;-.2315,.8662,-2.1357;-2.3926,1.0653,-2.1196;-1.6859,-1.2657,2.1053;-2.1627,-2.0249,1.7454;1.6716,1.031,1.8383;1.0184,1.6393,1.4146;-2.08,-.4698,1.6714;2.4746,1.0701,1.2728;-.7551,1.3834,-2.768;-.4905,2.3015,-2.6283;-3.2513,.8837,-1.676;-3.4916,-.0117,-1.945;-.2421,2.561,.618;-1.0663,2.0397,.7414;-.0532,2.495,-.3269;3.7812,.7834,.0593;3.3796,-.0358,-.2723;4.6033,.5037,.4818;-2.5391,1.0312,.9365;-3.2409,1.495,1.4111;-2.8562,.9436,.0027; Optimization 8h2O-BF3/ CONF123 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/CONF123/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 1 1 1 1 5 5 6 7 8 9 9 10 10 12 12 13 14 15 16 18 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 16 18 11 14 13 15 20 26 23 17 19 28 21 22 26 24 25 27 28 1.4138 1.3939 1.4087 1.4942 1.0442 1.025 1.4789 1.5358 0.9703 1.7897 0.9835 0.966 0.9884 0.988 0.9829 1.753 1.7331 1.8061 0.9656 0.9653 1.7256 0.983 0.9659 1.7957 0.9708 0.9657 0.9658 0.9901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 9 9 9 19 13 13 21 15 15 24 14 14 14 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 9 17 17 19 28 28 21 22 22 24 25 25 21 27 28 27 28 28 110.0198 109.4192 109.9348 111.023 108.3896 108.0211 113.5286 112.6146 107.8837 109.6988 104.2891 105.8156 102.646 102.6105 105.5957 99.37 105.3516 111.5485 105.2454 103.4393 111.1166 105.4909 105.5503 104.5061 93.6785 111.5847 104.9077 108.3767 113.5796 114.0927 112.3105 102.1122 105.8534 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 5 16 12 10 12 20 18 5 5 16 12 10 12 20 18 6 7 9 13 14 15 21 28 6 7 9 13 14 15 21 28 12 10 18 20 26 23 26 26 12 10 18 20 26 23 26 26 8 8 1 1 1 1 1 1 8 8 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.5526 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.9875 175.658 174.3576 175.0963 166.3098 177.7484 177.2653 180.7144 182.4311 176.152 177.0721 187.2176 181.4582 180.4499 174.2569 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 6 6 15 15 6 6 13 13 8 8 17 17 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 26 26 20 20 20 20 23 23 23 23 18 18 18 18 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 21 27 28 21 27 28 21 22 21 22 24 25 24 25 19 28 19 28 14 21 27 14 21 27 14 27 28 14 27 28 -59.4178 63.5523 -179.7052 -56.7352 59.9165 -177.1135 44.2943 -68.2818 168.951 56.3749 68.0464 -41.0012 -56.8439 -165.8916 -26.6997 -150.9201 85.1659 -142.1335 93.6462 -30.2679 33.6817 -75.7088 139.7783 30.3878 8.087 -97.6476 -96.3038 157.9616 -76.8648 38.7314 173.3461 -71.0576 -92.3164 22.5851 139.2933 19.5972 134.4987 -108.7931 -5.9148 120.5577 -126.296 104.4926 -129.0349 -15.8887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00110 0.00131 0.00172 0.00238 0.00256 0.00337 0.00406 0.00478 0.00504 0.00618 0.00709 0.00770 0.00797 0.00907 0.00941 0.00996 0.01046 0.01124 0.01164 0.01299 0.01410 0.01482 0.01495 0.01640 0.01760 0.01846 0.01881 0.01999 0.02059 0.02139 0.02316 0.02414 0.02607 0.02839 0.03181 0.03343 0.03430 0.03713 0.03994 0.04549 0.05263 0.05925 0.06399 0.06523 0.06738 0.07020 0.07454 0.08099 0.08440 0.09532 0.09851 0.14457 0.17942 0.18944 0.24791 0.27089 0.28792 0.32868 0.34625 0.38284 0.42449 0.42521 0.43445 0.44532 0.45739 0.46507 0.47971 0.49300 0.49900 0.50221 0.52396 0.52466 0.52590 0.52597 0.52606 0.55945 1.22994 Angle between quadratic step and forces= 58.73 degrees. 1 2 3 0.00104526 0.00000126 0.00000000 0.00000117 0.00000036 0.00000036 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 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 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 2.67170 2.63414 2.66202 2.82364 1.97325 1.93692 2.79480 2.90228 1.83365 3.38204 1.85850 1.82552 1.86786 1.86703 1.85743 3.31271 3.27512 3.41302 1.82471 1.82416 3.26093 1.85762 1.82523 3.39330 1.83449 1.82492 1.82518 1.87107 1.92021 1.90972 1.91872 1.93772 1.89175 1.88532 1.98145 1.96550 1.88293 1.91461 1.82019 1.84683 1.79151 1.79089 1.84299 1.73433 1.83873 1.94689 1.83688 1.80536 1.93935 1.84116 1.84220 1.82398 1.63500 1.94752 1.83098 1.89153 1.98234 1.99129 1.96019 1.78219 1.84749 3.09888 3.08901 3.06581 3.04311 3.05601 2.90265 3.10230 3.09386 3.15406 3.18402 3.07443 3.09049 3.26756 3.16704 3.14945 3.04136 -1.03704 1.10920 -3.13645 -0.99022 1.04574 -3.09121 0.77308 -1.19174 2.94875 0.98393 1.18763 -0.71561 -0.99211 -2.89535 -0.46600 -2.63405 1.48642 -2.48070 1.63443 -0.52827 0.58786 -1.32137 2.43959 0.53037 0.14115 -1.70427 -1.68082 2.75695 -1.34154 0.67599 3.02546 -1.24019 -1.61123 0.39418 2.43113 0.34204 2.34744 -1.89880 -0.10323 2.10413 -2.20428 1.82374 -2.25208 -0.27731 0.00004 -0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 -0.00012 0.00008 -0.00004 0.00008 -0.00020 -0.00053 0.00067 0.00000 0.00069 -0.00001 0.00001 -0.00004 0.00006 -0.00008 -0.00056 0.00062 0.00078 0.00000 0.00002 0.00052 -0.00003 0.00001 0.00067 0.00002 0.00000 -0.00001 -0.00005 -0.00001 -0.00010 -0.00001 0.00005 0.00009 -0.00003 0.00001 0.00030 -0.00006 -0.00060 -0.00048 -0.00007 0.00046 0.00093 0.00012 -0.00083 0.00003 -0.00244 -0.00003 -0.00032 -0.00136 0.00002 -0.00177 -0.00006 -0.00105 0.00071 -0.00000 -0.00043 -0.00117 0.00161 -0.00052 0.00054 0.00016 -0.00007 0.00013 0.00069 -0.00034 0.00004 -0.00107 0.00026 -0.00034 -0.00003 0.00063 -0.00087 0.00015 -0.00013 0.00014 -0.00008 0.00018 -0.00022 -0.00006 -0.00026 -0.00010 -0.00036 -0.00020 0.00085 0.00134 0.00097 0.00145 0.00034 -0.00019 0.00002 -0.00052 -0.00226 -0.00053 -0.00108 -0.00133 0.00040 -0.00015 -0.00118 -0.00045 -0.00005 0.00067 0.00029 0.00084 -0.00031 0.00024 0.00135 -0.00013 0.00241 0.00094 0.00044 0.00080 0.00060 -0.00034 0.00002 -0.00018 0.00202 -0.00022 0.00005 0.00013 -0.00211 -0.00185 0.00018 -0.00012 0.00008 -0.00004 0.00008 -0.00020 -0.00053 0.00067 0.00000 0.00069 -0.00001 0.00001 -0.00004 0.00006 -0.00008 -0.00056 0.00062 0.00078 0.00000 0.00002 0.00052 -0.00003 0.00001 0.00067 0.00002 0.00000 -0.00001 -0.00005 -0.00001 -0.00010 -0.00001 0.00005 0.00009 -0.00003 0.00001 0.00030 -0.00006 -0.00060 -0.00048 -0.00007 0.00046 0.00093 0.00012 -0.00083 0.00002 -0.00244 -0.00003 -0.00033 -0.00136 0.00002 -0.00177 -0.00006 -0.00105 0.00071 -0.00000 -0.00043 -0.00117 0.00161 -0.00052 0.00054 0.00016 -0.00007 0.00013 0.00069 -0.00034 0.00004 -0.00107 0.00026 -0.00034 -0.00003 0.00063 -0.00087 0.00015 -0.00013 0.00014 -0.00008 0.00018 -0.00022 -0.00006 -0.00026 -0.00010 -0.00036 -0.00020 0.00086 0.00134 0.00097 0.00145 0.00034 -0.00019 0.00002 -0.00052 -0.00226 -0.00053 -0.00108 -0.00133 0.00040 -0.00015 -0.00118 -0.00045 -0.00005 0.00067 0.00029 0.00084 -0.00031 0.00024 0.00135 -0.00013 0.00241 0.00093 0.00044 0.00080 0.00060 -0.00034 0.00002 -0.00018 0.00202 -0.00022 0.00005 0.00012 -0.00211 -0.00185 2.67188 2.63402 2.66209 2.82360 1.97333 1.93672 2.79427 2.90295 1.83366 3.38273 1.85849 1.82554 1.86782 1.86709 1.85736 3.31215 3.27573 3.41380 1.82471 1.82418 3.26145 1.85759 1.82523 3.39397 1.83451 1.82492 1.82517 1.87102 1.92020 1.90963 1.91871 1.93777 1.89185 1.88530 1.98145 1.96580 1.88286 1.91401 1.81971 1.84676 1.79197 1.79182 1.84311 1.73350 1.83876 1.94445 1.83685 1.80503 1.93799 1.84119 1.84043 1.82392 1.63394 1.94822 1.83098 1.89110 1.98117 1.99291 1.95967 1.78274 1.84766 3.09881 3.08914 3.06650 3.04278 3.05605 2.90159 3.10255 3.09353 3.15403 3.18465 3.07357 3.09064 3.26743 3.16718 3.14937 3.04154 -1.03725 1.10914 -3.13671 -0.99032 1.04538 -3.09142 0.77394 -1.19040 2.94972 0.98538 1.18798 -0.71580 -0.99210 -2.89587 -0.46826 -2.63458 1.48534 -2.48202 1.63484 -0.52843 0.58668 -1.32182 2.43954 0.53104 0.14143 -1.70343 -1.68113 2.75719 -1.34019 0.67586 3.02787 -1.23926 -1.61079 0.39499 2.43173 0.34169 2.34747 -1.89898 -0.10121 2.10391 -2.20423 1.82386 -2.25419 -0.27916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000008 0.004586 0.001045 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.891549e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 929.1155141821 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) -0.0281398436 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.413801 0.000000 1.393926 2.300262 0.000000 1.408678 2.303805 2.310033 0.000000 1.494206 2.381598 2.343041 2.349335 0.000000 2.137458 2.667429 3.274943 2.633069 1.044199 0.000000 2.112123 2.675859 2.586877 3.259296 1.024975 1.672800 0.000000 3.248186 1.881426 4.053126 3.720761 4.106256 4.073962 4.320820 0.000000 4.549236 3.204996 4.968082 5.465070 5.143135 5.244021 4.910670 2.170258 0.000000 3.418024 3.607795 3.547235 4.707482 2.559441 3.022560 1.535819 4.964436 4.876739 0.000000 3.598519 3.818437 3.352960 4.950069 3.036851 3.712901 2.071749 5.210596 4.953846 0.966025 0.000000 3.381069 3.547059 4.658972 3.528549 2.522539 1.478945 3.007079 4.409239 5.673077 4.076638 4.903955 0.000000 3.559997 3.329697 4.853104 3.888960 2.893931 1.950177 3.187210 3.842502 4.945262 4.028598 4.863680 0.987991 0.000000 3.611527 3.408862 3.911781 4.922331 2.940937 3.208115 2.021159 4.437987 4.101984 0.988428 1.559060 4.044125 3.756973 0.000000 3.413874 3.610050 4.759454 3.173810 2.892100 1.946312 3.604143 4.356829 5.932745 4.843419 5.595221 0.982912 1.569842 4.824380 0.000000 4.184347 2.796088 4.879267 4.661902 5.027523 4.979487 5.155145 0.970328 1.789697 5.624348 5.828296 5.218349 4.550339 4.989858 5.182359 0.000000 4.715057 3.363021 5.585462 5.078066 5.395164 5.161066 5.559584 1.539481 2.324827 6.046578 6.375238 5.122497 4.365932 5.356754 5.052420 0.965593 0.000000 4.953877 3.730051 5.227451 6.031863 5.380344 5.547073 4.962783 3.054638 0.983474 4.622630 4.620760 6.050417 5.324879 3.795978 6.443311 2.770102 3.246408 0.000000 4.889530 3.783086 4.903960 6.021423 5.438342 5.778891 4.989504 3.381602 1.548648 4.608441 4.408872 6.485319 5.861207 3.909091 6.864386 3.180001 3.850257 0.965306 0.000000 4.300995 3.486796 5.469932 4.872497 3.971105 3.300431 3.972939 3.233433 3.788973 4.352027 5.098052 2.737174 1.753010 3.697764 3.167266 3.621456 3.266168 4.139029 4.873112 0.000000 4.142366 3.296069 5.139425 4.976325 3.771043 3.300557 3.537219 3.217377 3.300592 3.629037 4.327970 3.117195 2.227071 2.861877 3.709500 3.583795 3.428592 3.457557 4.160190 0.983009 0.000000 4.115335 3.100138 5.287390 4.580023 4.128530 3.556132 4.252325 2.440537 3.275691 4.766947 5.401247 3.131536 2.216703 4.109882 3.313478 2.772546 2.350571 3.826754 4.552353 0.965869 1.541057 0.000000 3.763893 4.022099 5.032245 2.856382 3.851038 3.226669 4.774420 4.574599 6.553090 6.186638 6.786716 2.770660 3.194107 6.206753 1.806094 5.378839 5.270293 7.244199 7.585763 4.433808 5.053918 4.216831 0.000000 2.962017 3.368511 4.155603 1.913562 3.287578 2.899132 4.260624 4.162396 6.159749 5.729316 6.224510 2.917184 3.350625 5.811539 2.104602 5.033679 5.098170 6.839944 7.071899 4.544458 5.010116 4.265188 0.970771 0.000000 4.347430 4.820424 5.519516 3.313872 4.317192 3.724439 5.277963 5.509839 7.485004 6.732057 7.332725 3.273046 3.874377 6.857824 2.340476 6.328336 6.233179 8.154521 8.466583 5.265782 5.879727 5.128607 0.965705 1.535363 0.000000 4.372507 3.608364 4.929007 5.561443 3.990579 3.940042 3.338650 3.845839 3.059859 2.714664 3.183634 4.306174 3.640683 1.733117 5.025082 4.126810 4.303355 2.711930 3.209064 2.778158 1.795659 3.149369 6.385712 6.134366 7.176265 0.000000 5.312314 4.573128 5.831570 6.500883 4.821038 4.719617 4.102055 4.693732 3.656534 3.243637 3.696484 4.952811 4.261786 2.296902 5.732901 4.863817 4.952990 3.147087 3.687319 3.279981 2.339665 3.765868 7.186352 7.000554 7.960993 0.965843 0.000000 4.432868 3.451573 4.880066 5.625339 4.379741 4.437296 3.800596 3.386336 2.175731 3.266753 3.511465 4.886529 4.182174 2.320569 5.481450 3.504962 3.789779 1.725608 2.260479 3.134986 2.225052 3.220527 6.639595 6.318208 7.487808 0.990127 1.560669 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:1.1225,-1.0053,-.868;.0569,-.1062,-1.1022;.8965,-2.2008,-1.5483;2.3336,-.4128,-1.2762;1.224,-1.3057,.5921;1.3895,-.4597,1.1813;.3933,-1.7843,.9547;-.8712,1.4458,-1.6215;-2.9648,.9215,-1.3941;-.8967,-2.4102,1.5052;-1.2065,-3.0997,.9036;1.6045,.776,1.9651;.7451,1.2516,1.8591;-1.5641,-1.6833,1.4483;2.2501,1.2706,1.4131;-1.6213,1.9581,-1.9627;-1.5952,2.7977,-1.4866;-3.6466,.3278,-1.0069;-3.6794,-.4379,-1.5939;-.8412,1.9409,1.5737;-1.4563,1.1753,1.5306;-.8165,2.2824,.6705;3.3425,1.8735,.1073;3.1251,1.1454,-.4969;4.2722,1.7404,.3323;-2.539,-.2512,1.3999;-3.242,-.2399,2.062;-2.9845,-.0948,.5296; 0.5982955 0.4101082 0.3870313 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= 1.46D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.554439402176 -936.554439402 1 9.335052881389e+02 -4.078332212091e+03 1.279173095880e+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= 850000000 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= 3.88D+01 1.29D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.67D+00 1.78D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.81D-02 2.19D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.07D-04 9.08D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.77D-07 3.74D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.32D-10 1.08D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.93D-13 2.97D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.26D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.163 3.994 106.092 -0.624 0.426 99.981 99.453 3.517 100.056 -0.379 1.410 94.154 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7443.500S Fri May 5 16:43:06 2023 -24.65596 -24.65274 -24.64981 -19.16305 -19.13599 -19.13445 -19.13361 -19.13345 -19.12685 -19.12614 -19.12548 -6.87225 -1.21057 -1.16774 -1.16481 -1.06402 -1.03108 -1.02657 -1.02397 -1.01907 -1.01390 -1.00624 -1.00251 -0.59540 -0.57925 -0.55256 -0.54709 -0.54370 -0.54164 -0.53517 -0.53313 -0.53084 -0.52616 -0.50759 -0.50222 -0.44183 -0.43437 -0.43204 -0.42696 -0.41761 -0.41742 -0.40785 -0.40563 -0.40019 -0.39207 -0.38716 -0.38278 -0.37907 -0.37213 -0.33718 -0.33484 -0.33171 -0.33114 -0.32720 -0.32603 -0.32228 -0.00772 0.01714 0.02070 0.03058 0.05649 0.06345 0.06955 0.08205 0.09293 0.10986 0.11296 0.12401 0.12694 0.13294 0.13582 0.14325 0.14857 0.15265 0.15792 0.17057 0.17307 0.17471 0.18175 0.18282 0.19088 0.19544 0.20036 0.20432 0.21097 0.21865 0.22656 0.22831 0.23133 0.24240 0.24382 0.24897 0.25390 0.25820 0.26648 0.26896 0.27404 0.28338 0.28450 0.28810 0.29137 0.29208 0.29911 0.30005 0.30869 0.31304 0.32114 0.33003 0.34198 0.35184 0.35954 0.36996 0.38026 0.39668 0.40664 0.42473 0.42953 0.43696 0.46023 0.46513 0.48688 0.50039 0.50191 0.51221 0.51988 0.53373 0.53816 0.54432 0.54643 0.56478 0.57541 0.58127 0.58631 0.59665 0.61341 0.62360 0.63031 0.64643 0.65197 0.66527 0.67206 0.68639 0.70392 0.78075 0.92929 0.94585 0.96230 0.96301 0.97324 0.97639 0.98346 0.99678 1.00314 1.00620 1.01439 1.02450 1.03364 1.04742 1.05586 1.05959 1.07347 1.08369 1.09234 1.10908 1.11032 1.12396 1.13309 1.13738 1.16263 1.18255 1.23255 1.23823 1.24556 1.26634 1.27855 1.28821 1.29512 1.30400 1.30963 1.31767 1.33193 1.33899 1.34413 1.35010 1.36876 1.37664 1.38397 1.38514 1.39204 1.40998 1.42584 1.43027 1.43282 1.44658 1.45549 1.46608 1.48232 1.48733 1.51455 1.51739 1.53584 1.55645 1.57981 1.58481 1.59921 1.60403 1.62659 1.63088 1.63995 1.64985 1.66534 1.69124 1.69954 1.71911 1.72904 1.74234 1.78400 1.78630 1.81255 1.85153 1.86963 1.97857 2.01046 2.01849 2.02520 2.03597 2.03704 2.05261 2.07952 2.09113 2.12582 2.21105 2.23099 2.27202 2.28069 2.28639 2.30358 2.33120 2.35903 2.38866 2.40587 2.41219 2.43265 2.46450 2.57847 2.60177 2.61162 2.62095 2.66173 2.66810 2.69158 2.71467 2.73146 2.74219 2.75901 2.77317 2.81276 2.85916 2.87262 2.93312 3.07820 3.08264 3.08829 3.09394 3.10462 3.10946 3.11631 3.13416 3.13920 3.14880 3.15573 3.16435 3.17716 3.18631 3.22340 3.27665 3.29366 3.29854 3.30819 3.32181 3.33138 3.34115 3.34564 3.44141 3.59261 3.67985 3.69228 3.69777 3.70898 3.72671 3.73909 3.77393 3.79461 3.79974 3.80204 3.81688 3.83255 3.83975 3.87528 3.88773 3.88995 3.90014 3.90681 3.92615 3.93411 3.93841 3.94487 3.95432 3.97252 4.08168 4.23908 4.24859 4.39416 4.65246 4.69792 4.98949 4.99641 5.00778 5.01217 5.02234 5.03537 5.06862 5.10123 5.35643 5.36855 5.37696 5.40508 5.40921 5.43037 5.48018 5.55174 5.62552 5.62772 5.65263 5.66258 5.67308 5.68766 5.71130 5.78166 6.31096 6.34400 6.34875 6.40622 6.42218 6.46905 6.48459 6.63837 6.69500 14.56257 49.87160 49.87514 49.88988 49.90475 49.91845 49.93470 49.94293 49.97238 66.82243 66.83876 66.84582 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 0.986319 -0.415542 -0.419492 -0.439600 -0.909551 0.589266 0.570919 0.330717 0.416458 -0.752110 0.325228 -0.852806 0.440000 0.446413 0.415240 -0.647154 0.310737 -0.726645 0.311628 -0.650759 0.370011 0.286280 -0.664354 0.334634 0.324270 -0.752306 0.333891 0.438310 -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 0.986319 -0.415542 -0.419492 -0.439600 0.250633 0.019531 0.002434 -0.005700 0.001440 0.005531 -0.005450 0.019895 -0.00000 -1.74388753e+00 3.01097552e-01 6.74784121e-01 1.06163132e+02 3.99352334e+00 1.06092376e+02 -6.24478106e-01 4.26260603e-01 9.99806018e+01 -18.5302 -6.0960 -0.0012 -0.0011 -0.0008 16.1576 27.2613 33.5421 38.7572 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 24.8790 32.7394 38.4235 50.2464 51.6446 61.6468 62.9129 78.1786 92.1832 99.8280 125.3711 128.7702 144.8127 182.2736 186.2917 212.4523 217.9978 240.8458 246.4597 261.6831 270.4670 271.9020 281.8608 287.3708 302.2778 310.1885 323.2714 345.2038 361.0046 378.0618 413.8448 450.5641 457.8158 462.9639 477.5670 498.5786 501.7562 505.5425 516.3831 535.3359 654.0770 711.1509 738.0483 740.8288 770.4297 816.2781 829.8511 869.5236 933.7481 980.1641 1027.3561 1084.2465 1207.5562 1324.9123 1595.9323 1607.5565 1607.8632 1618.8922 1630.3177 1645.6107 1657.4251 1739.7768 2278.7121 2648.5265 3266.4908 3330.3524 3350.1981 3433.0285 3447.6242 3459.8018 3705.0531 3720.0317 3817.8225 3821.1115 3826.3828 3833.3635 3836.0821 3843.1681 7.6008 9.3819 6.8324 6.1108 6.1073 5.3753 6.0528 5.9784 7.0854 6.7452 5.6323 5.8850 6.4583 6.0649 5.9434 5.0947 6.1006 6.1180 4.7937 1.1420 6.2571 2.5357 1.0789 1.2680 1.1061 1.2563 1.1921 1.7904 6.6191 2.2888 1.0533 1.1749 1.1213 1.1224 1.2692 7.3640 4.3625 1.3253 2.3114 1.1022 1.0561 1.0313 1.0718 8.2212 1.0591 1.0624 1.0900 1.0396 9.8805 7.7653 6.4675 1.0531 1.1068 1.1445 1.0769 1.0782 1.0766 1.0728 1.0682 1.0675 1.0656 1.0552 1.1265 1.0710 1.0667 1.0667 1.0659 1.0638 1.0663 1.0664 1.0541 1.0522 1.0663 1.0663 1.0673 1.0741 1.0737 1.0672 0.0028 0.0059 0.0059 0.0091 0.0096 0.0120 0.0141 0.0215 0.0355 0.0396 0.0522 0.0575 0.0798 0.1187 0.1215 0.1355 0.1708 0.2091 0.1716 0.0461 0.2697 0.1105 0.0505 0.0617 0.0595 0.0712 0.0734 0.1257 0.5082 0.1927 0.1063 0.1405 0.1385 0.1417 0.1705 1.0785 0.6471 0.1996 0.3631 0.1861 0.2662 0.3073 0.3440 2.6584 0.3704 0.4171 0.4422 0.4631 5.0756 4.3955 4.0219 0.7294 0.9509 1.1837 1.6160 1.6417 1.6399 1.6566 1.6728 1.7032 1.7247 1.8818 3.4464 4.4262 6.7062 6.9709 7.0486 7.3871 7.4673 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5544394 1.037E-9 1.405E-5 0.2093656 0.2334652 -936.3209742 -936.3200301 -936.3991995 16.205676,-6.9914439,-9.214232,3.1926808,-2.4294042,-5.0859245 C01 [X(B1F3H16O8)] -1.593369 1.0054749 0.1932162 2.3276552 -0.0035324 0.0388955 -0.0556902 2.3339258 -0.0027167 -0.0517982 0.0658802 2.4117307 -0.7766376 0.2627778 -0.2369892 0.2978166 -1.0171221 0.3710709 -0.2184169 0.3247605 -0.9342161 -0.6983763 -0.2666727 -0.05777 -0.2341528 -1.1995855 -0.1223299 -0.0403465 -0.1493278 -0.6359904 -1.3437589 -0.0873416 0.1585205 -0.0899986 -0.6588372 -0.0119033 0.1970996 -0.0259817 -0.6538427 -1.3711698 -0.288674 0.1860557 -0.3156663 -1.2774743 -0.2520424 0.1885155 -0.2758742 -1.3554552 0.6065664 0.5180819 0.1775781 0.5347068 1.5207386 0.2994665 0.1808877 0.2818829 0.4353394 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0.3919458 0.0873631 0.1670845 0.0581347 1.1415021 108.6097221|2.8793791|103.6638637|-1.1610843|-0.8096041|99.9625238 0.000010026 -0.000049953 0.000019012 -0.000014384 0.000026809 -0.000021933 0.000012580 0.000018762 -0.000002090 0.000018198 0.000010353 -0.000014470 -0.000016117 0.000016682 0.000004130 -0.000010717 -0.000011493 0.000011591 0.000028509 -0.000007121 -0.000013530 -0.000014732 0.000000014 -0.000000899 -0.000000153 -0.000009273 0.000008008 -0.000003431 0.000000211 0.000019003 0.000014046 -0.000012993 -0.000006417 0.000005370 -0.000026061 -0.000033278 -0.000006770 0.000016982 -0.000006761 0.000006562 -0.000003027 0.000012034 -0.000001835 0.000022855 0.000009123 0.000014143 0.000003074 -0.000004597 -0.000021000 0.000004140 0.000007090 -0.000010979 0.000012363 -0.000003542 -0.000001392 -0.000015606 0.000009366 -0.000008986 0.000009430 0.000016105 0.000006905 0.000001765 0.000000833 0.000007376 -0.000008494 0.000000315 0.000009292 0.000012662 -0.000005381 -0.000011242 0.000010122 0.000004001 0.000003916 0.000011243 -0.000008935 -0.000026425 -0.000011420 -0.000024488 0.000009928 -0.000016084 0.000018436 0.000001312 -0.000005943 0.000007272 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:.8199,-1.5248,-.2048;.1157,-.5402,-.9352;.2649,-2.7816,-.4401;2.1799,-1.4963,-.5711;.7292,-1.2359,1.2584;1.1205,-.3051,1.5246;-.2319,-1.2858,1.6111;-.2315,.8662,-2.1357;-2.3926,1.0653,-2.1196;-1.6859,-1.2657,2.1053;-2.1627,-2.0249,1.7454;1.6716,1.031,1.8383;1.0184,1.6393,1.4146;-2.08,-.4698,1.6714;2.4746,1.0701,1.2728;-.7551,1.3834,-2.768;-.4905,2.3015,-2.6283;-3.2513,.8837,-1.676;-3.4916,-.0117,-1.945;-.2421,2.561,.618;-1.0663,2.0397,.7414;-.0532,2.495,-.3269;3.7812,.7834,.0593;3.3796,-.0358,-.2723;4.6033,.5037,.4818;-2.5391,1.0312,.9365;-3.2409,1.495,1.4111;-2.8562,.9436,.0027; 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:.8199,-1.5248,-.2048;.1157,-.5402,-.9352;.2649,-2.7816,-.4401;2.1799,-1.4963,-.5711;.7292,-1.2359,1.2584;1.1205,-.3051,1.5246;-.2319,-1.2858,1.6111;-.2315,.8662,-2.1357;-2.3926,1.0653,-2.1196;-1.6859,-1.2657,2.1053;-2.1627,-2.0249,1.7454;1.6716,1.031,1.8383;1.0184,1.6393,1.4146;-2.08,-.4698,1.6714;2.4746,1.0701,1.2728;-.7551,1.3834,-2.768;-.4905,2.3015,-2.6283;-3.2513,.8837,-1.676;-3.4916,-.0117,-1.945;-.2421,2.561,.618;-1.0663,2.0397,.7414;-.0532,2.495,-.3269;3.7812,.7834,.0593;3.3796,-.0358,-.2723;4.6033,.5037,.4818;-2.5391,1.0312,.9365;-3.2409,1.495,1.4111;-2.8562,.9436,.0027; 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/ CONF123 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 56 929.1155141821 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) -0.0281398436 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413801 0.000000 1.393926 2.300262 0.000000 1.408678 2.303805 2.310033 0.000000 1.494206 2.381598 2.343041 2.349335 0.000000 2.137458 2.667429 3.274943 2.633069 1.044199 0.000000 2.112123 2.675859 2.586877 3.259296 1.024975 1.672800 0.000000 3.248186 1.881426 4.053126 3.720761 4.106256 4.073962 4.320820 0.000000 4.549236 3.204996 4.968082 5.465070 5.143135 5.244021 4.910670 2.170258 0.000000 3.418024 3.607795 3.547235 4.707482 2.559441 3.022560 1.535819 4.964436 4.876739 0.000000 3.598519 3.818437 3.352960 4.950069 3.036851 3.712901 2.071749 5.210596 4.953846 0.966025 0.000000 3.381069 3.547059 4.658972 3.528549 2.522539 1.478945 3.007079 4.409239 5.673077 4.076638 4.903955 0.000000 3.559997 3.329697 4.853104 3.888960 2.893931 1.950177 3.187210 3.842502 4.945262 4.028598 4.863680 0.987991 0.000000 3.611527 3.408862 3.911781 4.922331 2.940937 3.208115 2.021159 4.437987 4.101984 0.988428 1.559060 4.044125 3.756973 0.000000 3.413874 3.610050 4.759454 3.173810 2.892100 1.946312 3.604143 4.356829 5.932745 4.843419 5.595221 0.982912 1.569842 4.824380 0.000000 4.184347 2.796088 4.879267 4.661902 5.027523 4.979487 5.155145 0.970328 1.789697 5.624348 5.828296 5.218349 4.550339 4.989858 5.182359 0.000000 4.715057 3.363021 5.585462 5.078066 5.395164 5.161066 5.559584 1.539481 2.324827 6.046578 6.375238 5.122497 4.365932 5.356754 5.052420 0.965593 0.000000 4.953877 3.730051 5.227451 6.031863 5.380344 5.547073 4.962783 3.054638 0.983474 4.622630 4.620760 6.050417 5.324879 3.795978 6.443311 2.770102 3.246408 0.000000 4.889530 3.783086 4.903960 6.021423 5.438342 5.778891 4.989504 3.381602 1.548648 4.608441 4.408872 6.485319 5.861207 3.909091 6.864386 3.180001 3.850257 0.965306 0.000000 4.300995 3.486796 5.469932 4.872497 3.971105 3.300431 3.972939 3.233433 3.788973 4.352027 5.098052 2.737174 1.753010 3.697764 3.167266 3.621456 3.266168 4.139029 4.873112 0.000000 4.142366 3.296069 5.139425 4.976325 3.771043 3.300557 3.537219 3.217377 3.300592 3.629037 4.327970 3.117195 2.227071 2.861877 3.709500 3.583795 3.428592 3.457557 4.160190 0.983009 0.000000 4.115335 3.100138 5.287390 4.580023 4.128530 3.556132 4.252325 2.440537 3.275691 4.766947 5.401247 3.131536 2.216703 4.109882 3.313478 2.772546 2.350571 3.826754 4.552353 0.965869 1.541057 0.000000 3.763893 4.022099 5.032245 2.856382 3.851038 3.226669 4.774420 4.574599 6.553090 6.186638 6.786716 2.770660 3.194107 6.206753 1.806094 5.378839 5.270293 7.244199 7.585763 4.433808 5.053918 4.216831 0.000000 2.962017 3.368511 4.155603 1.913562 3.287578 2.899132 4.260624 4.162396 6.159749 5.729316 6.224510 2.917184 3.350625 5.811539 2.104602 5.033679 5.098170 6.839944 7.071899 4.544458 5.010116 4.265188 0.970771 0.000000 4.347430 4.820424 5.519516 3.313872 4.317192 3.724439 5.277963 5.509839 7.485004 6.732057 7.332725 3.273046 3.874377 6.857824 2.340476 6.328336 6.233179 8.154521 8.466583 5.265782 5.879727 5.128607 0.965705 1.535363 0.000000 4.372507 3.608364 4.929007 5.561443 3.990579 3.940042 3.338650 3.845839 3.059859 2.714664 3.183634 4.306174 3.640683 1.733117 5.025082 4.126810 4.303355 2.711930 3.209064 2.778158 1.795659 3.149369 6.385712 6.134366 7.176265 0.000000 5.312314 4.573128 5.831570 6.500883 4.821038 4.719617 4.102055 4.693732 3.656534 3.243637 3.696484 4.952811 4.261786 2.296902 5.732901 4.863817 4.952990 3.147087 3.687319 3.279981 2.339665 3.765868 7.186352 7.000554 7.960993 0.965843 0.000000 4.432868 3.451573 4.880066 5.625339 4.379741 4.437296 3.800596 3.386336 2.175731 3.266753 3.511465 4.886529 4.182174 2.320569 5.481450 3.504962 3.789779 1.725608 2.260479 3.134986 2.225052 3.220527 6.639595 6.318208 7.487808 0.990127 1.560669 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:1.1225,-1.0053,-.868;.0569,-.1062,-1.1022;.8965,-2.2008,-1.5483;2.3336,-.4128,-1.2762;1.224,-1.3057,.5921;1.3895,-.4597,1.1813;.3933,-1.7843,.9547;-.8712,1.4458,-1.6215;-2.9648,.9215,-1.3941;-.8967,-2.4102,1.5052;-1.2065,-3.0997,.9036;1.6045,.776,1.9651;.7451,1.2516,1.8591;-1.5641,-1.6833,1.4483;2.2501,1.2706,1.4131;-1.6213,1.9581,-1.9627;-1.5952,2.7977,-1.4866;-3.6466,.3278,-1.0069;-3.6794,-.4379,-1.5939;-.8412,1.9409,1.5737;-1.4563,1.1753,1.5306;-.8165,2.2824,.6705;3.3425,1.8735,.1073;3.1251,1.1454,-.4969;4.2722,1.7404,.3323;-2.539,-.2512,1.3999;-3.242,-.2399,2.062;-2.9845,-.0948,.5296; 0.5982955 0.4101082 0.3870313 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= 1.46D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.554439402212 -936.554439402 1 9.335052905044e+02 -4.078332212357e+03 1.279173093781e+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. PT107S Fri May 5 16:43:20 2023 -24.65596 -24.65274 -24.64981 -19.16305 -19.13599 -19.13445 -19.13361 -19.13345 -19.12685 -19.12614 -19.12548 -6.87225 -1.21057 -1.16774 -1.16481 -1.06403 -1.03108 -1.02657 -1.02397 -1.01907 -1.01390 -1.00624 -1.00251 -0.59540 -0.57925 -0.55256 -0.54709 -0.54370 -0.54164 -0.53517 -0.53313 -0.53084 -0.52616 -0.50759 -0.50222 -0.44183 -0.43437 -0.43204 -0.42696 -0.41761 -0.41742 -0.40785 -0.40563 -0.40019 -0.39207 -0.38716 -0.38278 -0.37907 -0.37213 -0.33718 -0.33484 -0.33171 -0.33114 -0.32720 -0.32603 -0.32228 -0.00772 0.01714 0.02070 0.03058 0.05649 0.06345 0.06955 0.08205 0.09293 0.10986 0.11296 0.12401 0.12694 0.13294 0.13582 0.14325 0.14857 0.15265 0.15792 0.17057 0.17307 0.17471 0.18175 0.18282 0.19088 0.19544 0.20036 0.20432 0.21097 0.21865 0.22656 0.22831 0.23133 0.24240 0.24382 0.24897 0.25390 0.25820 0.26648 0.26896 0.27404 0.28338 0.28450 0.28810 0.29137 0.29208 0.29911 0.30005 0.30869 0.31304 0.32114 0.33003 0.34198 0.35184 0.35954 0.36996 0.38026 0.39668 0.40664 0.42473 0.42953 0.43696 0.46023 0.46513 0.48688 0.50039 0.50191 0.51221 0.51988 0.53373 0.53816 0.54432 0.54643 0.56478 0.57541 0.58127 0.58631 0.59665 0.61341 0.62360 0.63031 0.64643 0.65197 0.66527 0.67206 0.68639 0.70392 0.78075 0.92929 0.94585 0.96230 0.96301 0.97324 0.97639 0.98346 0.99678 1.00314 1.00620 1.01439 1.02450 1.03364 1.04742 1.05586 1.05959 1.07347 1.08369 1.09234 1.10908 1.11032 1.12396 1.13309 1.13738 1.16263 1.18255 1.23255 1.23823 1.24556 1.26634 1.27855 1.28821 1.29512 1.30400 1.30963 1.31767 1.33193 1.33899 1.34413 1.35010 1.36876 1.37664 1.38397 1.38514 1.39204 1.40998 1.42584 1.43027 1.43282 1.44658 1.45549 1.46608 1.48232 1.48733 1.51455 1.51739 1.53584 1.55645 1.57981 1.58481 1.59921 1.60403 1.62659 1.63088 1.63995 1.64985 1.66534 1.69124 1.69954 1.71911 1.72904 1.74234 1.78400 1.78630 1.81255 1.85153 1.86963 1.97857 2.01046 2.01849 2.02520 2.03597 2.03704 2.05261 2.07952 2.09113 2.12582 2.21105 2.23099 2.27202 2.28069 2.28639 2.30358 2.33120 2.35903 2.38866 2.40587 2.41219 2.43265 2.46450 2.57847 2.60177 2.61162 2.62095 2.66173 2.66810 2.69158 2.71467 2.73146 2.74219 2.75901 2.77317 2.81276 2.85916 2.87262 2.93312 3.07820 3.08264 3.08829 3.09394 3.10462 3.10946 3.11631 3.13416 3.13920 3.14880 3.15573 3.16435 3.17716 3.18631 3.22340 3.27665 3.29366 3.29854 3.30819 3.32181 3.33138 3.34115 3.34564 3.44141 3.59261 3.67985 3.69228 3.69777 3.70898 3.72671 3.73909 3.77393 3.79461 3.79974 3.80204 3.81688 3.83255 3.83975 3.87528 3.88773 3.88995 3.90014 3.90681 3.92615 3.93411 3.93841 3.94487 3.95432 3.97252 4.08168 4.23908 4.24859 4.39416 4.65246 4.69792 4.98949 4.99641 5.00778 5.01217 5.02234 5.03537 5.06862 5.10123 5.35643 5.36855 5.37696 5.40508 5.40921 5.43037 5.48018 5.55174 5.62552 5.62772 5.65263 5.66258 5.67308 5.68766 5.71130 5.78166 6.31096 6.34400 6.34875 6.40622 6.42218 6.46905 6.48459 6.63837 6.69500 14.56257 49.87160 49.87514 49.88988 49.90475 49.91845 49.93470 49.94293 49.97238 66.82243 66.83876 66.84582 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 0.986319 -0.415542 -0.419492 -0.439600 -0.909552 0.589266 0.570919 0.330717 0.416458 -0.752111 0.325228 -0.852806 0.440001 0.446413 0.415240 -0.647154 0.310737 -0.726645 0.311628 -0.650759 0.370011 0.286280 -0.664354 0.334634 0.324270 -0.752306 0.333891 0.438310 -0.00000 -4.4325 0.7653 1.7151 4.8140 -59.8964 -74.7246 -92.2211 11.9997 -2.2211 -4.8730 15.7176 0.8894 -16.6070 11.9997 -2.2211 -4.8730 56.2058 -1.8495 -8.0882 -35.3724 -11.9290 31.3506 -26.9843 -10.0971 -10.6384 -7.7872 -1588.4689 -970.2288 -1006.6919 215.9661 -57.5973 -6.6386 -49.9632 -69.4133 20.8438 -487.6141 -428.8043 -421.1792 33.8372 34.2773 41.6279 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-061 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF123 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5544394 RMSD=1.475e-09 Dipole=-1.5933694,1.0054752,0.193216 Quadrupole=16.2056778,-6.9914412,-9.2142366,3.1926813,-2.4294056,-5.085924 PG=C01 [X(B1F3H16O8)] 0 0.8199366722 -1.5248168565 -0.2047946084 0 0.1156637141 -0.5402294026 -0.9351500778 0 0.2649073984 -2.7816335577 -0.4401343785 0 2.1798579026 -1.4963064631 -0.571093013 0 0.7291627859 -1.2359028092 1.2584010112 0 1.1204793098 -0.3051101743 1.5245742073 0 -0.2319144035 -1.285823955 1.6111221437 0 -0.2315401267 0.8661846908 -2.1356554038 0 -2.3925844045 1.0653040549 -2.1196130741 0 -1.6859282428 -1.2657036378 2.1052679043 0 -2.1626806476 -2.0249153075 1.7453938078 0 1.6715955381 1.0309760996 1.8382986654 0 1.0184484935 1.6392908253 1.4146488446 0 -2.0800382862 -0.4698054444 1.6714320381 0 2.4745677061 1.0700883514 1.2727704464 0 -0.7550924077 1.3834381657 -2.7680150919 0 -0.4905362142 2.3015182332 -2.6283426835 0 -3.2513488248 0.8837126797 -1.6760252484 0 -3.4916354291 -0.0116848291 -1.9449899966 0 -0.2420697377 2.5609751699 0.6180086291 0 -1.0663143523 2.0397259477 0.7414032391 0 -0.0532494736 2.4949612444 -0.326920664 0 3.7812151119 0.7834212421 0.0593165043 0 3.3795693876 -0.0357706794 -0.2723497743 0 4.6032931034 0.5037009303 0.4818463012 0 -2.5391023319 1.0311597743 0.936545537 0 -3.2408921435 1.4949864245 1.411107785 0 -2.8562048077 0.9436362727 0.0026632099 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:.8199,-1.5248,-.2048;.1157,-.5402,-.9352;.2649,-2.7816,-.4401;2.1799,-1.4963,-.5711;.7292,-1.2359,1.2584;1.1205,-.3051,1.5246;-.2319,-1.2858,1.6111;-.2315,.8662,-2.1357;-2.3926,1.0653,-2.1196;-1.6859,-1.2657,2.1053;-2.1627,-2.0249,1.7454;1.6716,1.031,1.8383;1.0184,1.6393,1.4146;-2.08,-.4698,1.6714;2.4746,1.0701,1.2728;-.7551,1.3834,-2.768;-.4905,2.3015,-2.6283;-3.2513,.8837,-1.676;-3.4916,-.0117,-1.945;-.2421,2.561,.618;-1.0663,2.0397,.7414;-.0532,2.495,-.3269;3.7812,.7834,.0593;3.3796,-.0358,-.2723;4.6033,.5037,.4818;-2.5391,1.0312,.9365;-3.2409,1.495,1.4111;-2.8562,.9436,.0027; 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/ CONF123 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 56 929.1155141821 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) -0.0281398436 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413801 0.000000 1.393926 2.300262 0.000000 1.408678 2.303805 2.310033 0.000000 1.494206 2.381598 2.343041 2.349335 0.000000 2.137458 2.667429 3.274943 2.633069 1.044199 0.000000 2.112123 2.675859 2.586877 3.259296 1.024975 1.672800 0.000000 3.248186 1.881426 4.053126 3.720761 4.106256 4.073962 4.320820 0.000000 4.549236 3.204996 4.968082 5.465070 5.143135 5.244021 4.910670 2.170258 0.000000 3.418024 3.607795 3.547235 4.707482 2.559441 3.022560 1.535819 4.964436 4.876739 0.000000 3.598519 3.818437 3.352960 4.950069 3.036851 3.712901 2.071749 5.210596 4.953846 0.966025 0.000000 3.381069 3.547059 4.658972 3.528549 2.522539 1.478945 3.007079 4.409239 5.673077 4.076638 4.903955 0.000000 3.559997 3.329697 4.853104 3.888960 2.893931 1.950177 3.187210 3.842502 4.945262 4.028598 4.863680 0.987991 0.000000 3.611527 3.408862 3.911781 4.922331 2.940937 3.208115 2.021159 4.437987 4.101984 0.988428 1.559060 4.044125 3.756973 0.000000 3.413874 3.610050 4.759454 3.173810 2.892100 1.946312 3.604143 4.356829 5.932745 4.843419 5.595221 0.982912 1.569842 4.824380 0.000000 4.184347 2.796088 4.879267 4.661902 5.027523 4.979487 5.155145 0.970328 1.789697 5.624348 5.828296 5.218349 4.550339 4.989858 5.182359 0.000000 4.715057 3.363021 5.585462 5.078066 5.395164 5.161066 5.559584 1.539481 2.324827 6.046578 6.375238 5.122497 4.365932 5.356754 5.052420 0.965593 0.000000 4.953877 3.730051 5.227451 6.031863 5.380344 5.547073 4.962783 3.054638 0.983474 4.622630 4.620760 6.050417 5.324879 3.795978 6.443311 2.770102 3.246408 0.000000 4.889530 3.783086 4.903960 6.021423 5.438342 5.778891 4.989504 3.381602 1.548648 4.608441 4.408872 6.485319 5.861207 3.909091 6.864386 3.180001 3.850257 0.965306 0.000000 4.300995 3.486796 5.469932 4.872497 3.971105 3.300431 3.972939 3.233433 3.788973 4.352027 5.098052 2.737174 1.753010 3.697764 3.167266 3.621456 3.266168 4.139029 4.873112 0.000000 4.142366 3.296069 5.139425 4.976325 3.771043 3.300557 3.537219 3.217377 3.300592 3.629037 4.327970 3.117195 2.227071 2.861877 3.709500 3.583795 3.428592 3.457557 4.160190 0.983009 0.000000 4.115335 3.100138 5.287390 4.580023 4.128530 3.556132 4.252325 2.440537 3.275691 4.766947 5.401247 3.131536 2.216703 4.109882 3.313478 2.772546 2.350571 3.826754 4.552353 0.965869 1.541057 0.000000 3.763893 4.022099 5.032245 2.856382 3.851038 3.226669 4.774420 4.574599 6.553090 6.186638 6.786716 2.770660 3.194107 6.206753 1.806094 5.378839 5.270293 7.244199 7.585763 4.433808 5.053918 4.216831 0.000000 2.962017 3.368511 4.155603 1.913562 3.287578 2.899132 4.260624 4.162396 6.159749 5.729316 6.224510 2.917184 3.350625 5.811539 2.104602 5.033679 5.098170 6.839944 7.071899 4.544458 5.010116 4.265188 0.970771 0.000000 4.347430 4.820424 5.519516 3.313872 4.317192 3.724439 5.277963 5.509839 7.485004 6.732057 7.332725 3.273046 3.874377 6.857824 2.340476 6.328336 6.233179 8.154521 8.466583 5.265782 5.879727 5.128607 0.965705 1.535363 0.000000 4.372507 3.608364 4.929007 5.561443 3.990579 3.940042 3.338650 3.845839 3.059859 2.714664 3.183634 4.306174 3.640683 1.733117 5.025082 4.126810 4.303355 2.711930 3.209064 2.778158 1.795659 3.149369 6.385712 6.134366 7.176265 0.000000 5.312314 4.573128 5.831570 6.500883 4.821038 4.719617 4.102055 4.693732 3.656534 3.243637 3.696484 4.952811 4.261786 2.296902 5.732901 4.863817 4.952990 3.147087 3.687319 3.279981 2.339665 3.765868 7.186352 7.000554 7.960993 0.965843 0.000000 4.432868 3.451573 4.880066 5.625339 4.379741 4.437296 3.800596 3.386336 2.175731 3.266753 3.511465 4.886529 4.182174 2.320569 5.481450 3.504962 3.789779 1.725608 2.260479 3.134986 2.225052 3.220527 6.639595 6.318208 7.487808 0.990127 1.560669 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:1.1225,-1.0053,-.868;.0569,-.1062,-1.1022;.8965,-2.2008,-1.5483;2.3336,-.4128,-1.2762;1.224,-1.3057,.5921;1.3895,-.4597,1.1813;.3933,-1.7843,.9547;-.8712,1.4458,-1.6215;-2.9648,.9215,-1.3941;-.8967,-2.4102,1.5052;-1.2065,-3.0997,.9036;1.6045,.776,1.9651;.7451,1.2516,1.8591;-1.5641,-1.6833,1.4483;2.2501,1.2706,1.4131;-1.6213,1.9581,-1.9627;-1.5952,2.7977,-1.4866;-3.6466,.3278,-1.0069;-3.6794,-.4379,-1.5939;-.8412,1.9409,1.5737;-1.4563,1.1753,1.5306;-.8165,2.2824,.6705;3.3425,1.8735,.1073;3.1251,1.1454,-.4969;4.2722,1.7404,.3323;-2.539,-.2512,1.3999;-3.242,-.2399,2.062;-2.9845,-.0948,.5296; 0.5982955 0.4101082 0.3870313 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= 1.46D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.554439402212 -936.554439402 1 9.335052905044e+02 -4.078332212357e+03 1.279173093781e+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 7.6915 161.20 0.0220 0.000 54 57 -0.10058 56 57 0.66937 56 59 0.13971 -936.271782702 2 Singlet-A 7.7984 158.99 0.0624 0.000 52 57 -0.22905 55 57 0.62459 55 58 -0.11498 55 59 0.13053 3 Singlet-A 7.8873 157.20 0.0155 0.000 52 57 -0.43989 52 59 -0.12381 53 57 -0.14217 54 57 0.44407 55 57 -0.16383 4 Singlet-A 7.9115 156.71 0.0837 0.000 52 57 0.42914 53 58 0.10016 54 57 0.47968 55 57 0.16748 5 Singlet-A 7.9809 155.35 0.0417 0.000 51 58 -0.10834 53 57 0.63359 54 58 0.20041 6 Singlet-A 8.0898 153.26 0.1218 0.000 50 58 0.10228 51 57 0.65867 53 58 -0.12713 7 Singlet-A 8.1590 151.96 0.0403 0.000 50 57 0.65958 51 58 0.10485 53 58 -0.11128 8 Singlet-A 8.5983 144.20 0.0174 0.000 53 57 -0.16325 53 58 0.20666 54 57 -0.16486 54 58 0.45663 56 58 0.38199 9 Singlet-A 8.6141 143.93 0.0116 0.000 53 57 0.15917 53 58 -0.19298 54 58 -0.25099 56 58 0.54151 56 59 0.18143 10 Singlet-A 8.6705 143.00 0.0010 0.000 56 57 -0.12723 56 58 -0.17527 56 59 0.63699 11 Singlet-A 8.7035 142.45 0.0142 0.000 55 57 0.13871 55 58 0.63534 55 59 0.15060 55 61 -0.16348 12 Singlet-A 8.7563 141.59 0.0044 0.000 50 57 0.16572 51 58 -0.17493 53 58 0.43786 54 58 -0.34462 54 59 -0.23921 13 Singlet-A 8.7914 141.03 0.0062 0.000 52 57 0.11587 52 58 -0.14232 52 59 -0.27363 52 61 0.11325 55 57 -0.17191 55 58 -0.10955 55 59 0.55750 14 Singlet-A 8.8300 140.41 0.0209 0.000 50 58 -0.25428 51 57 0.13686 51 59 0.21072 53 58 0.23966 53 59 -0.14270 54 58 -0.13246 54 59 0.46997 15 Singlet-A 8.8709 139.77 0.0015 0.000 51 58 0.21640 52 58 0.42691 52 59 0.29162 53 58 0.11425 54 59 -0.15777 55 59 0.27961 16 Singlet-A 8.8751 139.70 0.0147 0.000 50 58 -0.17136 50 59 -0.18237 51 58 0.38867 51 59 0.15469 52 58 -0.28752 52 59 -0.12253 54 59 -0.29429 55 59 -0.11731 17 Singlet-A 8.9129 139.11 0.0026 0.000 50 58 0.39578 50 59 0.17722 51 58 0.33378 53 58 0.16511 53 59 0.19445 54 59 0.25112 54 60 0.10168 18 Singlet-A 8.9277 138.88 0.0133 0.000 52 57 -0.15928 52 58 -0.40478 52 59 0.46605 53 59 0.12906 55 59 0.17466 19 Singlet-A 8.9589 138.39 0.0160 0.000 56 60 0.66907 20 Singlet-A 8.9938 137.85 0.0093 0.000 50 58 -0.18636 51 58 -0.15113 51 59 0.16162 52 59 -0.15108 53 59 0.59195 PT4931.700S Fri May 5 16:53:38 2023 -24.65596 -24.65274 -24.64981 -19.16305 -19.13599 -19.13445 -19.13361 -19.13345 -19.12685 -19.12614 -19.12548 -6.87225 -1.21057 -1.16774 -1.16481 -1.06403 -1.03108 -1.02657 -1.02397 -1.01907 -1.01390 -1.00624 -1.00251 -0.59540 -0.57925 -0.55256 -0.54709 -0.54370 -0.54164 -0.53517 -0.53313 -0.53084 -0.52616 -0.50759 -0.50222 -0.44183 -0.43437 -0.43204 -0.42696 -0.41761 -0.41742 -0.40785 -0.40563 -0.40019 -0.39207 -0.38716 -0.38278 -0.37907 -0.37213 -0.33718 -0.33484 -0.33171 -0.33114 -0.32720 -0.32603 -0.32228 -0.00772 0.01714 0.02070 0.03058 0.05649 0.06345 0.06955 0.08205 0.09293 0.10986 0.11296 0.12401 0.12694 0.13294 0.13582 0.14325 0.14857 0.15265 0.15792 0.17057 0.17307 0.17471 0.18175 0.18282 0.19088 0.19544 0.20036 0.20432 0.21097 0.21865 0.22656 0.22831 0.23133 0.24240 0.24382 0.24897 0.25390 0.25820 0.26648 0.26896 0.27404 0.28338 0.28450 0.28810 0.29137 0.29208 0.29911 0.30005 0.30869 0.31304 0.32114 0.33003 0.34198 0.35184 0.35954 0.36996 0.38026 0.39668 0.40664 0.42473 0.42953 0.43696 0.46023 0.46513 0.48688 0.50039 0.50191 0.51221 0.51988 0.53373 0.53816 0.54432 0.54643 0.56478 0.57541 0.58127 0.58631 0.59665 0.61341 0.62360 0.63031 0.64643 0.65197 0.66527 0.67206 0.68639 0.70392 0.78075 0.92929 0.94585 0.96230 0.96301 0.97324 0.97639 0.98346 0.99678 1.00314 1.00620 1.01439 1.02450 1.03364 1.04742 1.05586 1.05959 1.07347 1.08369 1.09234 1.10908 1.11032 1.12396 1.13309 1.13738 1.16263 1.18255 1.23255 1.23823 1.24556 1.26634 1.27855 1.28821 1.29512 1.30400 1.30963 1.31767 1.33193 1.33899 1.34413 1.35010 1.36876 1.37664 1.38397 1.38514 1.39204 1.40998 1.42584 1.43027 1.43282 1.44658 1.45549 1.46608 1.48232 1.48733 1.51455 1.51739 1.53584 1.55645 1.57981 1.58481 1.59921 1.60403 1.62659 1.63088 1.63995 1.64985 1.66534 1.69124 1.69954 1.71911 1.72904 1.74234 1.78400 1.78630 1.81255 1.85153 1.86963 1.97857 2.01046 2.01849 2.02520 2.03597 2.03704 2.05261 2.07952 2.09113 2.12582 2.21105 2.23099 2.27202 2.28069 2.28639 2.30358 2.33120 2.35903 2.38866 2.40587 2.41219 2.43265 2.46450 2.57847 2.60177 2.61162 2.62095 2.66173 2.66810 2.69158 2.71467 2.73146 2.74219 2.75901 2.77317 2.81276 2.85916 2.87262 2.93312 3.07820 3.08264 3.08829 3.09394 3.10462 3.10946 3.11631 3.13416 3.13920 3.14880 3.15573 3.16435 3.17716 3.18631 3.22340 3.27665 3.29366 3.29854 3.30819 3.32181 3.33138 3.34115 3.34564 3.44141 3.59261 3.67985 3.69228 3.69777 3.70898 3.72671 3.73909 3.77393 3.79461 3.79974 3.80204 3.81688 3.83255 3.83975 3.87528 3.88773 3.88995 3.90014 3.90681 3.92615 3.93411 3.93841 3.94487 3.95432 3.97252 4.08168 4.23908 4.24859 4.39416 4.65246 4.69792 4.98949 4.99641 5.00778 5.01217 5.02234 5.03537 5.06862 5.10123 5.35643 5.36855 5.37696 5.40508 5.40921 5.43037 5.48018 5.55174 5.62552 5.62772 5.65263 5.66258 5.67308 5.68766 5.71130 5.78166 6.31096 6.34400 6.34875 6.40622 6.42218 6.46905 6.48459 6.63837 6.69500 14.56257 49.87160 49.87514 49.88988 49.90475 49.91845 49.93470 49.94293 49.97238 66.82243 66.83876 66.84582 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 0.986319 -0.415542 -0.419492 -0.439600 -0.909552 0.589266 0.570919 0.330717 0.416458 -0.752111 0.325228 -0.852806 0.440001 0.446413 0.415240 -0.647154 0.310737 -0.726645 0.311628 -0.650759 0.370011 0.286280 -0.664354 0.334634 0.324270 -0.752306 0.333891 0.438310 -0.00000 -4.4325 0.7653 1.7151 4.8140 -59.8964 -74.7246 -92.2211 11.9997 -2.2211 -4.8730 15.7176 0.8894 -16.6070 11.9997 -2.2211 -4.8730 56.2058 -1.8495 -8.0882 -35.3724 -11.9290 31.3506 -26.9843 -10.0971 -10.6384 -7.7872 -1588.4689 -970.2288 -1006.6919 215.9661 -57.5973 -6.6386 -49.9632 -69.4133 20.8438 -487.6141 -428.8043 -421.1792 33.8372 34.2773 41.6279 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-061 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF123 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5544394 RMSD=1.475e-09 PG=C01 [X(B1F3H16O8)] 0 0.8199366722 -1.5248168565 -0.2047946084 0 0.1156637141 -0.5402294026 -0.9351500778 0 0.2649073984 -2.7816335577 -0.4401343785 0 2.1798579026 -1.4963064631 -0.571093013 0 0.7291627859 -1.2359028092 1.2584010112 0 1.1204793098 -0.3051101743 1.5245742073 0 -0.2319144035 -1.285823955 1.6111221437 0 -0.2315401267 0.8661846908 -2.1356554038 0 -2.3925844045 1.0653040549 -2.1196130741 0 -1.6859282428 -1.2657036378 2.1052679043 0 -2.1626806476 -2.0249153075 1.7453938078 0 1.6715955381 1.0309760996 1.8382986654 0 1.0184484935 1.6392908253 1.4146488446 0 -2.0800382862 -0.4698054444 1.6714320381 0 2.4745677061 1.0700883514 1.2727704464 0 -0.7550924077 1.3834381657 -2.7680150919 0 -0.4905362142 2.3015182332 -2.6283426835 0 -3.2513488248 0.8837126797 -1.6760252484 0 -3.4916354291 -0.0116848291 -1.9449899966 0 -0.2420697377 2.5609751699 0.6180086291 0 -1.0663143523 2.0397259477 0.7414032391 0 -0.0532494736 2.4949612444 -0.326920664 0 3.7812151119 0.7834212421 0.0593165043 0 3.3795693876 -0.0357706794 -0.2723497743 0 4.6032931034 0.5037009303 0.4818463012 0 -2.5391023319 1.0311597743 0.936545537 0 -3.2408921435 1.4949864245 1.411107785 0 -2.8562048077 0.9436362727 0.0026632099 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:.8199,-1.5248,-.2048;.1157,-.5402,-.9352;.2649,-2.7816,-.4401;2.1799,-1.4963,-.5711;.7292,-1.2359,1.2584;1.1205,-.3051,1.5246;-.2319,-1.2858,1.6111;-.2315,.8662,-2.1357;-2.3926,1.0653,-2.1196;-1.6859,-1.2657,2.1053;-2.1627,-2.0249,1.7454;1.6716,1.031,1.8383;1.0184,1.6393,1.4146;-2.08,-.4698,1.6714;2.4746,1.0701,1.2728;-.7551,1.3834,-2.768;-.4905,2.3015,-2.6283;-3.2513,.8837,-1.676;-3.4916,-.0117,-1.945;-.2421,2.561,.618;-1.0663,2.0397,.7414;-.0532,2.495,-.3269;3.7812,.7834,.0593;3.3796,-.0358,-.2723;4.6033,.5037,.4818;-2.5391,1.0312,.9365;-3.2409,1.495,1.4111;-2.8562,.9436,.0027; 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/ CONF123 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 56 929.1155141821 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) -0.0281398436 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.413801 0.000000 1.393926 2.300262 0.000000 1.408678 2.303805 2.310033 0.000000 1.494206 2.381598 2.343041 2.349335 0.000000 2.137458 2.667429 3.274943 2.633069 1.044199 0.000000 2.112123 2.675859 2.586877 3.259296 1.024975 1.672800 0.000000 3.248186 1.881426 4.053126 3.720761 4.106256 4.073962 4.320820 0.000000 4.549236 3.204996 4.968082 5.465070 5.143135 5.244021 4.910670 2.170258 0.000000 3.418024 3.607795 3.547235 4.707482 2.559441 3.022560 1.535819 4.964436 4.876739 0.000000 3.598519 3.818437 3.352960 4.950069 3.036851 3.712901 2.071749 5.210596 4.953846 0.966025 0.000000 3.381069 3.547059 4.658972 3.528549 2.522539 1.478945 3.007079 4.409239 5.673077 4.076638 4.903955 0.000000 3.559997 3.329697 4.853104 3.888960 2.893931 1.950177 3.187210 3.842502 4.945262 4.028598 4.863680 0.987991 0.000000 3.611527 3.408862 3.911781 4.922331 2.940937 3.208115 2.021159 4.437987 4.101984 0.988428 1.559060 4.044125 3.756973 0.000000 3.413874 3.610050 4.759454 3.173810 2.892100 1.946312 3.604143 4.356829 5.932745 4.843419 5.595221 0.982912 1.569842 4.824380 0.000000 4.184347 2.796088 4.879267 4.661902 5.027523 4.979487 5.155145 0.970328 1.789697 5.624348 5.828296 5.218349 4.550339 4.989858 5.182359 0.000000 4.715057 3.363021 5.585462 5.078066 5.395164 5.161066 5.559584 1.539481 2.324827 6.046578 6.375238 5.122497 4.365932 5.356754 5.052420 0.965593 0.000000 4.953877 3.730051 5.227451 6.031863 5.380344 5.547073 4.962783 3.054638 0.983474 4.622630 4.620760 6.050417 5.324879 3.795978 6.443311 2.770102 3.246408 0.000000 4.889530 3.783086 4.903960 6.021423 5.438342 5.778891 4.989504 3.381602 1.548648 4.608441 4.408872 6.485319 5.861207 3.909091 6.864386 3.180001 3.850257 0.965306 0.000000 4.300995 3.486796 5.469932 4.872497 3.971105 3.300431 3.972939 3.233433 3.788973 4.352027 5.098052 2.737174 1.753010 3.697764 3.167266 3.621456 3.266168 4.139029 4.873112 0.000000 4.142366 3.296069 5.139425 4.976325 3.771043 3.300557 3.537219 3.217377 3.300592 3.629037 4.327970 3.117195 2.227071 2.861877 3.709500 3.583795 3.428592 3.457557 4.160190 0.983009 0.000000 4.115335 3.100138 5.287390 4.580023 4.128530 3.556132 4.252325 2.440537 3.275691 4.766947 5.401247 3.131536 2.216703 4.109882 3.313478 2.772546 2.350571 3.826754 4.552353 0.965869 1.541057 0.000000 3.763893 4.022099 5.032245 2.856382 3.851038 3.226669 4.774420 4.574599 6.553090 6.186638 6.786716 2.770660 3.194107 6.206753 1.806094 5.378839 5.270293 7.244199 7.585763 4.433808 5.053918 4.216831 0.000000 2.962017 3.368511 4.155603 1.913562 3.287578 2.899132 4.260624 4.162396 6.159749 5.729316 6.224510 2.917184 3.350625 5.811539 2.104602 5.033679 5.098170 6.839944 7.071899 4.544458 5.010116 4.265188 0.970771 0.000000 4.347430 4.820424 5.519516 3.313872 4.317192 3.724439 5.277963 5.509839 7.485004 6.732057 7.332725 3.273046 3.874377 6.857824 2.340476 6.328336 6.233179 8.154521 8.466583 5.265782 5.879727 5.128607 0.965705 1.535363 0.000000 4.372507 3.608364 4.929007 5.561443 3.990579 3.940042 3.338650 3.845839 3.059859 2.714664 3.183634 4.306174 3.640683 1.733117 5.025082 4.126810 4.303355 2.711930 3.209064 2.778158 1.795659 3.149369 6.385712 6.134366 7.176265 0.000000 5.312314 4.573128 5.831570 6.500883 4.821038 4.719617 4.102055 4.693732 3.656534 3.243637 3.696484 4.952811 4.261786 2.296902 5.732901 4.863817 4.952990 3.147087 3.687319 3.279981 2.339665 3.765868 7.186352 7.000554 7.960993 0.965843 0.000000 4.432868 3.451573 4.880066 5.625339 4.379741 4.437296 3.800596 3.386336 2.175731 3.266753 3.511465 4.886529 4.182174 2.320569 5.481450 3.504962 3.789779 1.725608 2.260479 3.134986 2.225052 3.220527 6.639595 6.318208 7.487808 0.990127 1.560669 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:1.1225,-1.0053,-.868;.0569,-.1062,-1.1022;.8965,-2.2008,-1.5483;2.3336,-.4128,-1.2762;1.224,-1.3057,.5921;1.3895,-.4597,1.1813;.3933,-1.7843,.9547;-.8712,1.4458,-1.6215;-2.9648,.9215,-1.3941;-.8967,-2.4102,1.5052;-1.2065,-3.0997,.9036;1.6045,.776,1.9651;.7451,1.2516,1.8591;-1.5641,-1.6833,1.4483;2.2501,1.2706,1.4131;-1.6213,1.9581,-1.9627;-1.5952,2.7977,-1.4866;-3.6466,.3278,-1.0069;-3.6794,-.4379,-1.5939;-.8412,1.9409,1.5737;-1.4563,1.1753,1.5306;-.8165,2.2824,.6705;3.3425,1.8735,.1073;3.1251,1.1454,-.4969;4.2722,1.7404,.3323;-2.539,-.2512,1.3999;-3.242,-.2399,2.062;-2.9845,-.0948,.5296; 0.5982955 0.4101082 0.3870313 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= 4.01D-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= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.560595168495 -936.579373513194 -0.018778344699 -936.598478824303 -0.019105311109 -936.598618448600 -0.000139624297 -936.598628963360 -0.000010514760 -936.598629877448 -0.000000914088 -936.598629913527 -0.000000036079 -936.598629924709 -0.000000011182 -936.598629924718 -0.000000000009 -936.598629924747 -0.000000000029 -936.598629925 10 9.333798560621e+02 -4.078626791210e+03 1.279548916553e+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. PT2520.500S Fri May 5 16:58:54 2023 -24.65393 -24.65097 -24.64779 -19.16076 -19.13572 -19.13416 -19.13332 -19.13308 -19.12658 -19.12574 -19.12528 -6.86160 -1.20662 -1.16455 -1.16158 -1.06165 -1.03008 -1.02536 -1.02276 -1.01791 -1.01273 -1.00503 -1.00133 -0.59190 -0.57689 -0.55032 -0.54544 -0.54246 -0.54058 -0.53371 -0.53190 -0.52966 -0.52387 -0.50477 -0.49935 -0.44106 -0.43413 -0.43106 -0.42572 -0.41729 -0.41676 -0.40771 -0.40518 -0.39940 -0.39201 -0.38681 -0.38277 -0.37831 -0.37154 -0.33709 -0.33493 -0.33188 -0.33123 -0.32718 -0.32627 -0.32246 -0.00802 0.01642 0.01999 0.02981 0.05493 0.06181 0.06831 0.07984 0.09084 0.10764 0.11044 0.12251 0.12494 0.13132 0.13416 0.14077 0.14606 0.15103 0.15554 0.16715 0.17045 0.17248 0.17824 0.18061 0.18814 0.19193 0.19522 0.19858 0.20630 0.21357 0.21682 0.22250 0.22656 0.23290 0.23876 0.24549 0.24967 0.25172 0.25901 0.26185 0.26774 0.27085 0.27627 0.28003 0.28394 0.28630 0.28929 0.29461 0.30282 0.30604 0.30723 0.31912 0.33286 0.33685 0.34139 0.35783 0.36249 0.37740 0.39270 0.40355 0.41725 0.41944 0.42747 0.43983 0.45141 0.45297 0.45952 0.47055 0.49041 0.49128 0.49646 0.51590 0.51814 0.52182 0.53275 0.53536 0.54589 0.54919 0.55872 0.56154 0.57542 0.58014 0.58927 0.59502 0.59630 0.60708 0.62088 0.62515 0.63805 0.64786 0.65098 0.66857 0.67570 0.67738 0.68437 0.69912 0.70264 0.70608 0.72278 0.74256 0.75136 0.76056 0.77577 0.78592 0.79397 0.80050 0.81096 0.82098 0.82639 0.83755 0.83965 0.84821 0.85995 0.86994 0.88160 0.88949 0.90021 0.90454 0.91112 0.91491 0.93566 0.93935 0.94298 0.94782 0.95193 0.96342 0.98123 0.98955 0.99038 0.99794 1.00225 1.01443 1.01900 1.02732 1.02985 1.03544 1.04504 1.05058 1.06351 1.06654 1.07341 1.08121 1.09538 1.09998 1.10452 1.11390 1.12481 1.13259 1.13451 1.14705 1.15499 1.15851 1.16466 1.17899 1.18848 1.19127 1.19793 1.20668 1.22213 1.22910 1.23526 1.24109 1.25586 1.27294 1.28156 1.28288 1.28803 1.29333 1.30514 1.31865 1.32034 1.33629 1.33679 1.34407 1.34754 1.35417 1.36853 1.37649 1.39151 1.40047 1.40478 1.40889 1.42003 1.43842 1.44176 1.45255 1.45585 1.46892 1.47959 1.49042 1.51115 1.51781 1.52551 1.53856 1.54837 1.55767 1.56883 1.57135 1.58114 1.59754 1.60503 1.61202 1.61790 1.62956 1.63648 1.64502 1.65932 1.67518 1.68905 1.70155 1.71385 1.71512 1.73904 1.75969 1.77025 1.79011 1.79641 1.82066 1.82156 1.83566 1.84592 1.85263 1.88486 1.91660 1.93398 1.94709 2.01088 2.02771 2.04844 2.07361 2.08324 2.10709 2.16464 2.18492 2.21368 2.22449 2.24009 2.24358 2.25670 2.29055 2.30736 2.32771 2.36017 2.40993 2.43160 2.54315 2.61454 2.63361 2.63956 2.67910 2.70102 2.71988 2.74089 2.75748 2.76720 2.77949 2.78296 2.80162 2.82357 2.82629 2.84110 2.87113 2.88155 2.89246 2.90688 2.95748 2.97968 3.02689 3.11937 3.13071 3.14842 3.15526 3.16121 3.17750 3.18636 3.19867 3.22286 3.23749 3.26477 3.27847 3.29456 3.29731 3.30993 3.31799 3.35306 3.36624 3.38039 3.38062 3.39741 3.40701 3.41500 3.42861 3.44319 3.45441 3.46370 3.47273 3.48134 3.49352 3.50137 3.51953 3.53673 3.54293 3.54935 3.55804 3.57404 3.60115 3.62095 3.63840 3.69321 3.70870 3.73265 3.75261 3.79723 3.80333 3.82318 3.85808 3.92152 3.95070 4.02283 4.03486 4.04081 4.04541 4.05460 4.07348 4.09839 4.12332 4.13053 4.15913 4.17114 4.18227 4.21298 4.22224 4.23112 4.24744 4.28341 4.29976 4.30531 4.33073 4.34410 4.35296 4.37062 4.40965 4.43348 4.61195 4.62403 4.63643 4.63833 4.64760 4.65755 4.67277 4.67849 4.68161 4.69231 4.69975 4.70170 4.72558 4.74013 4.75342 4.75420 4.77359 4.82142 4.82719 4.84527 4.85100 4.86006 4.86993 4.88324 4.90424 4.91994 4.94473 4.96369 4.99049 5.00950 5.02432 5.03280 5.04449 5.04592 5.05146 5.07286 5.09455 5.11536 5.11715 5.13843 5.15005 5.16492 5.17309 5.18024 5.19297 5.22132 5.23423 5.25523 5.26697 5.27141 5.28330 5.29047 5.29600 5.30829 5.32210 5.33501 5.34256 5.36113 5.36194 5.37530 5.38571 5.40012 5.41403 5.41986 5.42268 5.44742 5.46146 5.46641 5.47024 5.48075 5.49487 5.51116 5.55913 5.56609 5.57202 5.58156 5.58411 5.60372 5.60710 5.61015 5.63718 5.64510 5.66584 5.67584 5.69458 5.71038 5.71326 5.72334 5.74911 5.75641 5.77225 5.79055 5.81697 5.85055 5.86413 5.90143 5.91506 5.93854 5.96917 6.10820 6.39464 6.42765 6.49375 6.50667 6.53624 6.56073 6.63983 6.64456 6.64544 6.64915 6.65148 6.70756 6.72500 6.74543 6.75089 6.76659 6.86509 6.90148 6.91826 6.93498 6.94482 6.95219 6.96743 6.97430 6.98360 6.98989 7.00141 7.00921 7.01604 7.03391 7.03481 7.05804 7.07062 7.10860 7.13420 7.15198 7.17522 7.23035 7.34904 7.36411 7.39627 7.44478 7.45047 7.66275 8.04512 8.06821 14.35578 14.37057 14.37900 14.38301 14.38889 14.39236 14.40140 14.40437 14.40932 14.41564 14.42614 14.43339 14.43743 14.44291 14.44671 14.45439 14.45735 14.46379 14.46467 14.47025 14.47720 14.49021 14.51738 14.57232 14.66782 14.66899 14.67451 14.67817 14.68234 14.69607 14.70895 14.77548 14.93410 15.04214 15.04521 15.05402 15.06301 15.07683 15.07905 15.08133 16.00947 19.32741 19.34115 19.34358 19.36532 19.37005 19.38212 19.39948 19.40934 19.44364 19.47894 19.49095 19.55234 19.58668 19.63023 19.71718 50.00269 50.01262 50.02072 50.02445 50.03591 50.05428 50.08673 50.11978 66.98868 67.06744 67.09275 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 1.229748 -0.442930 -0.487311 -0.468849 -1.153104 0.709073 0.646632 0.407748 0.476814 -0.827266 0.291538 -0.972414 0.504583 0.531890 0.451775 -0.704425 0.293935 -0.773002 0.286818 -0.717561 0.442492 0.279980 -0.717650 0.408366 0.293660 -0.799371 0.298371 0.510462 -0.00000 -4.4493 0.8428 1.9047 4.9127 -59.6002 -73.8604 -90.7997 11.7024 -1.8936 -4.9138 15.1532 0.8930 -16.0463 11.7024 -1.8936 -4.9138 52.2634 -0.8339 -6.5399 -34.1238 -10.7008 31.2181 -26.9191 -9.4927 -9.6260 -7.2414 -1580.2174 -961.8659 -993.6103 210.0030 -53.2520 -5.2292 -49.7357 -66.8920 19.1391 -483.8090 -426.0804 -415.2326 33.6707 34.9824 39.3749 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-061 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF123 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5986299 RMSD=2.388e-09 Dipole=-1.5944471,1.0636093,0.2494019 Quadrupole=15.6714548,-6.9229388,-8.748516,3.2202624,-2.2649225,-5.0341499 PG=C01 [X(B1F3H16O8)] 0 0.8199366722 -1.5248168565 -0.2047946084 0 0.1156637141 -0.5402294026 -0.9351500778 0 0.2649073984 -2.7816335577 -0.4401343785 0 2.1798579026 -1.4963064631 -0.571093013 0 0.7291627859 -1.2359028092 1.2584010112 0 1.1204793098 -0.3051101743 1.5245742073 0 -0.2319144035 -1.285823955 1.6111221437 0 -0.2315401267 0.8661846908 -2.1356554038 0 -2.3925844045 1.0653040549 -2.1196130741 0 -1.6859282428 -1.2657036378 2.1052679043 0 -2.1626806476 -2.0249153075 1.7453938078 0 1.6715955381 1.0309760996 1.8382986654 0 1.0184484935 1.6392908253 1.4146488446 0 -2.0800382862 -0.4698054444 1.6714320381 0 2.4745677061 1.0700883514 1.2727704464 0 -0.7550924077 1.3834381657 -2.7680150919 0 -0.4905362142 2.3015182332 -2.6283426835 0 -3.2513488248 0.8837126797 -1.6760252484 0 -3.4916354291 -0.0116848291 -1.9449899966 0 -0.2420697377 2.5609751699 0.6180086291 0 -1.0663143523 2.0397259477 0.7414032391 0 -0.0532494736 2.4949612444 -0.326920664 0 3.7812151119 0.7834212421 0.0593165043 0 3.3795693876 -0.0357706794 -0.2723497743 0 4.6032931034 0.5037009303 0.4818463012 0 -2.5391023319 1.0311597743 0.936545537 0 -3.2408921435 1.4949864245 1.411107785 0 -2.8562048077 0.9436362727 0.0026632099