Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 8h2O-BF3/ CONF33 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:.7435,-1.4617,-.2526;.3451,-.7369,-1.3795;-.0788,-2.5652,-.0755;2.073,-1.8676,-.4157;.6765,-.6191,.9784;1.2937,.2549,.9621;-.2688,-.3299,1.2874;.8317,4.0141,-.0255;-2.1666,1.7368,-.6527;-1.5826,.1807,1.7647;-1.6891,1.027,1.2802;2.0995,1.3878,.9263;1.6181,2.0664,.3851;-2.2654,-.4005,1.3711;2.8782,1.1126,.3908;.7218,3.1827,-.4972;-.2106,2.9261,-.3319;-1.8165,2.3345,.0528;-2.4973,2.9997,.1977;-2.6703,.4813,-1.7068;-1.8223,.0984,-1.9567;-3.0339,-.156,-1.065;4.1355,.3506,-.5796;4.799,.0574,.0538;3.6359,-.4502,-.7786;-3.4305,-1.3016,.3419;-3.1181,-2.201,.1967;-4.331,-1.3945,.671; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084114/Gau-31332.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084114/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF33 #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/ CONF33 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 14 15 16 17 18 20 20 22 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 18 13 15 16 26 23 17 18 19 21 22 26 24 25 27 28 1.3978 1.3875 1.3997 1.4932 1.0701 1.0357 1.3907 1.4881 0.9623 0.9886 1.715 0.981 0.9793 1.7978 0.9926 0.9843 1.6816 1.7968 1.7616 0.9811 1.7541 0.9628 0.9634 0.9748 1.8571 0.963 0.9647 0.9631 0.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 13 9 9 9 11 11 17 9 9 21 15 15 24 14 14 14 22 22 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 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 13 17 17 11 17 19 17 19 19 21 22 22 24 25 25 22 27 28 27 28 28 110.2647 109.0988 111.0552 110.3127 108.4766 107.5962 114.9856 116.3904 107.6327 103.4976 106.4396 103.7556 106.8553 104.1557 106.1527 104.8032 104.5849 104.1554 94.1621 111.8143 105.9457 109.2758 116.7351 116.5692 101.063 100.5698 103.8526 105.1393 95.9158 103.8759 89.2055 110.1415 117.3182 113.1133 121.1958 105.3424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 18 10 12 10 12 16 20 5 5 18 10 12 10 12 16 20 6 7 9 11 13 14 15 17 22 6 7 9 11 13 14 15 17 22 12 10 20 18 16 26 23 18 26 12 10 20 18 16 26 23 18 26 9 8 1 2 2 1 1 1 1 9 8 1 2 2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.9309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.554 171.5742 167.5984 178.6946 174.6805 170.4666 175.2548 171.0449 180.6355 182.4676 174.7019 174.6166 177.0681 190.3578 182.4521 177.012 173.6157 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 7 11 11 11 6 6 15 15 6 6 13 13 8 8 8 13 13 13 11 11 17 17 19 19 9 9 9 21 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 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 18 18 18 18 18 18 26 26 26 26 26 26 16 16 16 16 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 22 27 28 22 27 28 8 17 8 17 24 25 24 25 9 11 19 9 11 19 21 22 21 22 21 22 14 27 28 14 27 28 -59.989 67.1892 178.6827 -54.1392 59.3455 -173.4764 -88.7443 20.4613 41.4216 150.6272 79.2532 -32.7237 -52.1411 -164.1179 82.8117 -30.3122 -168.5913 -25.3778 -138.5017 83.2192 -78.0838 34.8694 158.4094 27.9866 140.9398 -95.5202 137.7079 28.4552 -111.6004 139.1468 -95.8863 9.2343 153.293 -101.5864 155.2237 -102.8225 31.7443 -95.8772 6.0765 140.6433 -80.1283 25.4268 29.9816 135.5367 161.9363 -92.5086 -24.6137 -134.6813 95.6911 77.671 -32.3966 -162.0242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 928.2239134123 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= 1.89D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 30 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00194 0.00238 0.00263 0.00285 0.00420 0.00512 0.00626 0.00971 0.01203 0.01349 0.01438 0.01639 0.01981 0.02102 0.02219 0.02444 0.03048 0.03139 0.03461 0.03634 0.03759 0.03956 0.04589 0.04645 0.04849 0.05335 0.05509 0.05658 0.05935 0.06227 0.06373 0.06439 0.06604 0.06769 0.07079 0.07179 0.07470 0.07701 0.08146 0.08188 0.08721 0.08849 0.09387 0.10047 0.10731 0.11243 0.11640 0.12139 0.12367 0.13346 0.15675 0.15805 0.20621 0.24035 0.25351 0.26209 0.30134 0.35870 0.37481 0.42775 0.43898 0.46225 0.46980 0.47825 0.48718 0.50064 0.50279 0.50997 0.52078 0.54633 0.54780 0.54861 0.54928 0.54958 0.55063 0.56629 0.61881 -8.48262784e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.66936 2.65465 2.65961 2.81031 1.97349 1.94923 2.78963 2.87354 1.82356 1.86822 3.31224 1.85446 1.85214 3.44336 1.86678 1.85638 3.29377 3.43884 3.42973 1.85797 3.35937 1.82424 1.83393 1.84650 3.53679 1.82460 1.83403 1.83330 1.82413 1.91856 1.90120 1.93593 1.92774 1.89396 1.88635 1.99060 2.02010 1.89170 1.81516 1.78906 1.82255 1.85645 1.78819 1.85645 1.95246 1.83915 1.87094 1.60149 1.90617 1.85371 1.90649 2.08562 2.04828 1.73933 1.78296 1.79795 1.93938 1.65867 1.83100 1.49971 1.73666 2.23523 1.79800 2.24620 1.85761 3.14746 3.13168 2.94825 2.89485 3.08815 2.86251 2.90515 3.02706 2.86459 3.16905 3.15284 3.07722 3.06747 3.07697 3.22821 3.21427 3.14271 3.07344 -0.97957 1.23311 -3.08881 -0.87613 1.10350 -2.96701 -1.55348 0.34256 0.70781 2.60385 1.47276 -0.46850 -0.80367 -2.74493 1.34175 -0.56702 -3.06177 -0.47451 -2.38329 1.40515 -1.44286 0.34598 2.41937 0.38977 2.17861 -2.03119 2.39715 0.39850 -1.99906 2.28547 -1.91104 -0.05782 2.47260 -1.95737 2.69300 -1.88328 0.57427 -1.50727 0.19964 2.65718 -1.34207 0.48264 0.55558 2.38029 2.84497 -1.61350 -0.31840 -2.03823 2.08966 1.43350 -0.28633 -2.44162 0.00003 -0.00000 0.00005 0.00017 0.00013 0.00000 -0.00011 -0.00009 0.00005 0.00001 0.00001 0.00005 -0.00002 -0.00010 0.00002 0.00002 0.00002 0.00005 -0.00004 0.00004 0.00001 0.00004 0.00009 0.00005 0.00001 0.00004 0.00007 0.00008 0.00003 0.00002 -0.00003 0.00003 0.00010 -0.00012 -0.00001 0.00007 -0.00004 -0.00001 0.00001 -0.00005 -0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00006 -0.00006 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00004 -0.00002 -0.00003 0.00007 -0.00005 0.00002 0.00003 0.00002 -0.00001 -0.00004 -0.00000 -0.00007 0.00009 -0.00009 -0.00002 0.00004 -0.00009 -0.00004 0.00000 0.00001 -0.00006 0.00002 0.00005 0.00003 -0.00001 0.00002 0.00009 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00005 -0.00002 -0.00001 -0.00004 -0.00005 0.00006 0.00005 -0.00003 -0.00004 0.00000 -0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00004 0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00001 -0.00003 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00004 -0.00002 -0.00006 0.00000 0.00007 -0.00006 0.00001 -0.00005 0.00018 0.00009 -0.00059 -0.00041 0.00000 0.00001 -0.00010 0.00005 -0.00003 -0.00066 -0.00000 0.00002 0.00005 0.00051 -0.00015 0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00014 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00006 0.00001 0.00003 0.00002 0.00002 0.00021 0.00016 0.00000 -0.00003 0.00005 -0.00004 -0.00004 -0.00017 -0.00000 -0.00021 -0.00002 0.00000 0.00038 -0.00015 -0.00002 -0.00008 -0.00001 -0.00004 -0.00004 -0.00020 -0.00000 -0.00013 0.00036 -0.00003 0.00022 0.00010 0.00020 -0.00045 -0.00009 -0.00005 -0.00015 -0.00000 -0.00020 0.00001 0.00014 -0.00037 -0.00013 0.00002 0.00023 -0.00013 0.00020 -0.00014 0.00001 -0.00015 0.00038 0.00021 -0.00020 -0.00005 0.00002 0.00037 0.00002 0.00037 -0.00004 0.00031 0.00006 0.00006 0.00054 0.00054 0.00005 0.00012 -0.00031 -0.00023 -0.00050 -0.00046 -0.00028 -0.00055 -0.00051 -0.00032 0.00047 0.00002 0.00023 0.00036 -0.00009 0.00013 -0.00022 -0.00005 -0.00038 -0.00020 -0.00033 -0.00025 -0.00019 -0.00012 0.00031 0.00067 0.00045 -0.00001 0.00034 0.00012 0.00025 0.00019 0.00024 0.00017 0.00015 0.00009 -0.00028 -0.00044 0.00022 -0.00031 -0.00048 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00006 0.00001 -0.00005 0.00018 0.00009 -0.00059 -0.00041 0.00000 0.00001 -0.00010 0.00005 -0.00003 -0.00066 -0.00000 0.00002 0.00005 0.00051 -0.00015 0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00014 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00006 0.00001 0.00003 0.00002 0.00002 0.00021 0.00016 0.00000 -0.00003 0.00005 -0.00004 -0.00004 -0.00017 -0.00000 -0.00021 -0.00002 0.00000 0.00038 -0.00015 -0.00002 -0.00008 -0.00001 -0.00004 -0.00004 -0.00020 -0.00000 -0.00013 0.00036 -0.00003 0.00022 0.00010 0.00020 -0.00045 -0.00009 -0.00005 -0.00015 -0.00000 -0.00020 0.00001 0.00014 -0.00037 -0.00013 0.00002 0.00023 -0.00013 0.00020 -0.00014 0.00001 -0.00015 0.00038 0.00021 -0.00020 -0.00005 0.00002 0.00037 0.00002 0.00037 -0.00004 0.00031 0.00006 0.00006 0.00054 0.00054 0.00005 0.00012 -0.00031 -0.00023 -0.00050 -0.00046 -0.00028 -0.00055 -0.00051 -0.00032 0.00047 0.00002 0.00023 0.00036 -0.00009 0.00013 -0.00022 -0.00005 -0.00038 -0.00020 -0.00033 -0.00025 -0.00019 -0.00012 0.00031 0.00067 0.00045 -0.00001 0.00034 0.00012 0.00025 0.00019 0.00024 0.00017 0.00015 0.00009 -0.00028 -0.00044 0.00022 -0.00031 -0.00048 0.00019 2.66943 2.65460 2.65961 2.81026 1.97367 1.94932 2.78904 2.87313 1.82356 1.86823 3.31214 1.85451 1.85211 3.44270 1.86678 1.85639 3.29382 3.43935 3.42957 1.85797 3.35932 1.82424 1.83395 1.84651 3.53665 1.82460 1.83403 1.83331 1.82413 1.91854 1.90114 1.93594 1.92776 1.89398 1.88637 1.99081 2.02026 1.89171 1.81513 1.78912 1.82251 1.85641 1.78802 1.85645 1.95225 1.83913 1.87095 1.60187 1.90602 1.85369 1.90641 2.08560 2.04825 1.73929 1.78276 1.79795 1.93926 1.65903 1.83097 1.49993 1.73676 2.23543 1.79756 2.24611 1.85756 3.14731 3.13168 2.94805 2.89486 3.08829 2.86213 2.90502 3.02708 2.86481 3.16892 3.15304 3.07708 3.06748 3.07682 3.22859 3.21448 3.14251 3.07338 -0.97956 1.23347 -3.08879 -0.87576 1.10346 -2.96670 -1.55342 0.34262 0.70835 2.60439 1.47280 -0.46838 -0.80398 -2.74516 1.34125 -0.56748 -3.06205 -0.47506 -2.38379 1.40482 -1.44239 0.34599 2.41961 0.39013 2.17852 -2.03106 2.39693 0.39845 -1.99943 2.28527 -1.91137 -0.05807 2.47240 -1.95749 2.69331 -1.88261 0.57471 -1.50728 0.19998 2.65730 -1.34182 0.48283 0.55581 2.38046 2.84513 -1.61341 -0.31868 -2.03868 2.08988 1.43319 -0.28680 -2.44143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000045 0.001058 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.809330e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 14 15 16 17 18 20 20 22 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 18 13 15 16 26 23 17 18 19 21 22 26 24 25 27 28 1.4126 1.4048 1.4074 1.4872 1.0443 1.0315 1.4762 1.5206 0.965 0.9886 1.7528 0.9813 0.9801 1.8221 0.9879 0.9824 1.743 1.8198 1.8149 0.9832 1.7777 0.9653 0.9705 0.9771 1.8716 0.9655 0.9705 0.9701 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 13 9 9 9 11 11 17 9 9 21 15 15 24 14 14 14 22 22 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 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 13 17 17 11 17 19 17 19 19 21 22 22 24 25 25 22 27 28 27 28 28 109.9256 108.9307 110.9207 110.4511 108.5157 108.0799 114.0532 115.7433 108.3866 104.0011 102.5058 104.4241 106.3668 102.4556 106.3669 111.8676 105.3755 107.1972 91.7587 109.2158 106.2097 109.2337 119.497 117.3581 99.656 102.1559 103.0148 111.1185 95.0346 104.9084 85.9269 99.5033 128.0691 103.0179 128.6977 106.433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 18 10 12 10 12 16 20 5 5 18 10 12 10 12 16 6 7 9 11 13 14 15 17 22 6 7 9 11 13 14 15 17 12 10 20 18 16 26 23 18 26 12 10 20 18 16 26 23 18 9 8 1 2 2 1 1 1 1 9 8 1 2 2 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.3359 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 179.4318 168.9226 165.8628 176.9382 164.0095 166.453 173.4377 164.1288 181.5732 180.6444 176.3119 175.7533 176.2977 184.9628 184.1643 180.0641 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 7 11 11 11 6 6 15 15 6 6 13 13 8 8 8 13 13 13 11 11 17 17 19 19 9 9 9 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 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 18 18 18 18 18 18 26 26 26 26 26 26 16 16 16 16 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 22 27 28 22 27 28 8 17 8 17 24 25 24 25 9 11 19 9 11 19 21 22 21 22 21 22 14 27 28 14 27 -56.1255 70.6519 -176.9756 -50.1983 63.2257 -169.997 -89.0078 19.6272 40.5544 149.1894 84.3826 -26.8431 -46.0469 -157.2727 76.8768 -32.488 -175.4267 -27.1876 -136.5524 80.5089 -82.6699 19.8231 138.6198 22.3319 124.825 -116.3784 137.3466 22.8323 -114.5376 130.948 -109.4946 -3.3127 141.6693 -112.1488 154.2974 -107.9037 32.9031 -86.3604 11.4384 152.2453 -76.895 27.6534 31.8322 136.3806 163.0048 -92.4468 -18.2432 -116.7822 119.7287 82.1335 -16.4054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 1 Grimme-D3(BJ) -0.0283513695 PCM SMD-Coulomb. 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3.12193 3.13604 3.14084 3.14516 3.16663 3.17984 3.18969 3.22523 3.23872 3.29219 3.30683 3.31168 3.31624 3.32993 3.34534 3.34695 3.35560 3.47837 3.57695 3.65898 3.68859 3.69350 3.69454 3.73256 3.74977 3.78026 3.80314 3.80656 3.80901 3.83259 3.83562 3.84999 3.89008 3.89346 3.90043 3.90754 3.92363 3.93420 3.94238 3.95608 3.96180 3.97010 3.98913 4.10525 4.26244 4.27620 4.40681 4.65589 4.66326 4.99479 4.99761 4.99997 5.01306 5.02149 5.03384 5.07430 5.10964 5.35420 5.39438 5.39686 5.41786 5.42984 5.43738 5.47422 5.60695 5.61478 5.62651 5.66499 5.66861 5.67749 5.72527 5.72919 5.86905 6.31271 6.32322 6.35028 6.39655 6.42611 6.45368 6.46944 6.59751 6.62405 14.57663 49.87070 49.87507 49.89492 49.90034 49.91895 49.94076 49.96462 49.98432 66.83359 66.85001 66.85363 1-A. 7.7071 3.8844 -2.8455 9.0877 -40.1183 -65.5081 -90.8199 -3.6321 -0.7237 -3.3345 25.3638 -0.0260 -25.3378 -3.6321 -0.7237 -3.3345 78.6597 92.2457 10.8064 55.3272 -52.9143 -59.4210 -6.6741 -15.5810 -18.4348 3.3003 -1316.1525 -1019.5973 -552.1699 -53.5270 -10.0512 -17.8121 -58.9690 -16.9997 -7.3752 -431.5196 -524.9712 -325.0712 3.9386 -8.6392 -1.5639 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:.5539,-1.402,-.1495;.2648,-.6398,-1.3031;-.4097,-2.4114,.0113;1.8372,-1.9641,-.2834;.5494,-.5466,1.067;1.2033,.2662,1.0183;-.3749,-.2029,1.3696;.8155,4.1933,.0041;-2.124,1.824,-.632;-1.7273,.3209,1.8268;-1.831,1.1669,1.3405;2.1457,1.3979,.9173;1.6663,2.1177,.4398;-2.3523,-.2922,1.3862;2.8226,1.055,.2934;.6973,3.3145,-.3766;-.245,3.0851,-.2151;-1.8898,2.4755,.0738;-2.6059,3.1225,.0917;-2.3504,.4427,-1.6869;-1.4357,.122,-1.7339;-2.7795,-.2026,-1.0917;3.8394,.0418,-.8172;4.6751,-.2011,-.399;3.2835,-.7503,-.7428;-3.105,-1.4829,.2341;-2.3618,-2.0979,.1312;-3.8919,-2.0255,.3689; 0.000000 1.412563 0.000000 1.404783 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4.771293 0.982352 1.577273 5.457914 0.000000 4.724135 4.084387 5.844836 5.401077 4.124788 3.390249 4.070700 0.964987 3.200981 4.437947 3.735363 2.728645 1.742986 5.041410 3.173574 0.000000 4.558083 3.913864 5.503589 5.462065 3.932382 3.400686 3.652185 1.549514 2.300967 3.742621 2.935063 3.137596 2.240092 4.290767 3.713535 0.983194 0.000000 4.588666 4.030241 5.106439 5.807528 4.008537 3.916576 3.338720 3.205351 0.988619 2.782366 1.822148 4.261185 3.592721 3.097775 4.926710 2.756744 1.777702 0.000000 5.523918 4.933708 5.954309 6.764284 4.936515 4.850456 4.203374 3.586140 1.562717 3.410526 2.446284 5.121917 4.402609 3.660631 5.812443 3.341757 2.381046 0.965346 0.000000 3.768504 2.856297 3.846578 5.029791 4.119641 4.469667 3.696120 5.191306 1.752760 3.570596 3.155849 5.282982 4.843837 3.159750 5.572887 4.387798 3.685235 2.728447 3.226458 0.000000 2.965028 1.912460 3.242955 4.143384 3.497489 3.815651 3.295779 4.966232 2.141173 3.578137 3.271073 4.634993 4.281331 3.278241 4.807636 4.072282 3.536055 3.002080 3.702024 0.970476 0.000000 3.665761 3.082763 3.422161 5.007013 3.982413 4.531475 3.440898 5.783502 2.179041 3.146232 2.948013 5.554796 5.243524 2.516056 5.906250 4.996950 4.242724 3.053211 3.533687 0.977125 1.524371 0.000000 3.650349 3.671365 4.975960 2.883974 3.836802 3.220043 4.754219 5.201348 6.226777 6.169042 6.170553 2.777825 3.257576 6.580600 1.814933 4.558287 5.129017 6.288105 7.201360 6.263513 5.354760 6.629130 0.000000 4.299861 4.523390 5.559645 3.342917 4.392095 3.778996 5.350775 5.862624 7.098095 6.798353 6.872217 3.269171 3.890151 7.251216 2.342862 5.308799 5.919510 7.105293 8.018783 7.171583 6.263232 7.486734 0.965536 0.000000 2.868365 3.072277 4.119257 1.943237 3.285198 2.908953 4.259798 5.575657 5.989976 5.732219 5.845869 2.943684 3.498413 6.041938 2.131915 4.831666 5.238188 6.150992 7.097892 5.835727 4.900380 6.097676 0.970527 1.535042 0.000000 3.679845 3.798581 2.859406 4.992486 3.863241 4.715441 3.221942 6.902340 3.556388 2.772744 3.141398 6.027925 5.980941 1.819756 6.448309 6.151842 5.408067 4.143771 4.634523 2.822680 3.039010 1.871590 7.187144 7.910375 6.504163 0.000000 3.010716 3.328983 1.980706 4.221564 3.428870 4.368713 3.012031 7.049160 4.002515 3.021260 3.521792 5.758173 5.838829 2.199010 6.070005 6.237778 5.609238 4.597994 5.226241 3.124125 3.043755 2.293909 6.628201 7.307338 5.869373 0.970142 0.000000 4.519103 4.689706 3.521627 5.766419 4.732761 5.624422 4.085614 7.808086 4.352690 3.509469 3.922074 6.962273 6.932849 2.531710 7.387773 7.080386 6.305427 4.935003 5.313435 3.562910 3.881579 2.587212 8.090332 8.792682 7.372112 0.965286 1.550095 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:-.5274,-1.4838,.0459;-.3227,-.7495,1.2351;.478,-2.4545,-.0964;-1.7951,-2.0928,.0978;-.4929,-.5903,-1.1424;-1.1766,.198,-1.1023;.4325,-.2062,-1.3874;-.9781,4.1016,.0483;2.008,1.8136,.7602;1.7866,.3772,-1.7597;1.8362,1.2103,-1.2435;-2.1622,1.2935,-1.0149;-1.7327,2.0134,-.4923;2.4103,-.2282,-1.3069;-2.8566,.9082,-.4367;-.848,3.2156,.4077;.1087,3.0233,.2872;1.7861,2.479,.0634;2.479,3.15,.1013;2.2306,.4077,1.783;1.3265,.0551,1.774;2.711,-.2034,1.191;-3.8908,-.1736,.5901;-4.6957,-.431,.1231;-3.3043,-.9437,.52;3.1466,-1.429,-.1547;2.4213,-2.0717,-.108;3.9578,-1.9403,-.2659; 0.6250764 0.4912923 0.3459944 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. 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= 1.72D-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 3.03222016e+00 1.52824966e+00 -1.11952383e+00 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 0.000408394 0.004974605 0.006761564 -0.004521240 0.005682930 -0.006749705 -0.007319575 -0.007141497 0.001484744 0.009675213 -0.001177610 -0.001101743 -0.000313743 0.000605732 0.001167488 -0.002335635 -0.003794076 -0.001009690 0.003424047 -0.001591195 -0.001780909 0.000785887 0.003441460 0.000797584 -0.000482052 -0.000257872 -0.000494424 -0.001486425 0.000389936 0.002395480 0.000183042 0.001623627 -0.000756026 0.002154536 0.002634091 0.000997355 0.000322850 -0.000208665 0.000256961 -0.001272548 -0.000911427 -0.000834249 0.000640325 0.000289209 -0.000222345 0.001639063 -0.000466528 -0.001867066 -0.002954535 -0.001033428 0.000473525 0.001596806 -0.000363801 0.000794091 -0.001587018 0.002201981 0.000591512 -0.001670110 0.001773071 -0.001490239 0.004452374 -0.001739782 -0.001274599 -0.001082538 -0.002292350 0.002525915 0.000224207 0.002644499 -0.000882541 0.003335255 -0.000159244 0.001998624 -0.003646099 -0.004276307 -0.001229811 0.001399884 0.002512708 -0.000626414 0.001443980 -0.003347359 -0.000856843 -0.003014342 -0.000012707 0.000931762 0.009675213 0.002706006 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558860029882 -936.558861743516 -0.000001713634 -936.558861738275 0.000000005241 -936.558861766695 -0.000000028420 -936.558861767087 -0.000000000392 -936.558861767126 -0.000000000038 -936.558861767 6 9.335145513861e+02 -4.107133648594e+03 1.293813287121e+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) PT21193.300S Fri May 5 10:35:18 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 0.958564 -0.412285 -0.421297 -0.450810 -0.953126 0.587798 0.587813 0.322076 0.421341 -0.771597 0.387547 -0.867247 0.472691 0.396160 0.428467 -0.747639 0.424304 -0.758635 0.339575 -0.646750 0.300954 0.378046 -0.632480 0.314897 0.329322 -0.658919 0.324330 0.346898 -0.00000 -24.65675 -24.65604 -24.65439 -19.16198 -19.14207 -19.13346 -19.13209 -19.12890 -19.12574 -19.12500 -19.12395 -6.87454 -1.21294 -1.17010 -1.16722 -1.06256 -1.03395 -1.02603 -1.02442 -1.01666 -1.01308 -1.00496 -1.00205 -0.59752 -0.57936 -0.55624 -0.54610 -0.54412 -0.54238 -0.53513 -0.53308 -0.53005 -0.52383 -0.51146 -0.50513 -0.44142 -0.43866 -0.43424 -0.43122 -0.42270 -0.41368 -0.40736 -0.40444 -0.40197 -0.39816 -0.38370 -0.38227 -0.37713 -0.37119 -0.33854 -0.33467 -0.33145 -0.33082 -0.32850 -0.32321 -0.32271 -0.00346 0.01601 0.02429 0.03652 0.05709 0.06544 0.07522 0.08960 0.09861 0.10477 0.11424 0.11685 0.12835 0.13894 0.13992 0.14954 0.15299 0.15709 0.15756 0.16792 0.17281 0.17992 0.18401 0.19050 0.19414 0.19778 0.20613 0.20980 0.21409 0.22176 0.22913 0.23168 0.24076 0.24329 0.24622 0.25138 0.26051 0.26472 0.26794 0.27097 0.27397 0.28013 0.28549 0.28830 0.29200 0.29577 0.29983 0.30857 0.31596 0.32557 0.32971 0.34717 0.35476 0.35660 0.36489 0.37140 0.37677 0.39808 0.41287 0.42277 0.44006 0.45177 0.46155 0.48523 0.48716 0.49677 0.50451 0.51605 0.51941 0.53176 0.53963 0.54183 0.56192 0.56629 0.57149 0.58249 0.58578 0.59009 0.60814 0.62520 0.63987 0.64785 0.65871 0.67524 0.68541 0.69816 0.71618 0.77958 0.93147 0.95079 0.95693 0.96410 0.97638 0.98610 0.99198 0.99549 1.00409 1.01673 1.02762 1.02831 1.04250 1.04939 1.05763 1.06573 1.07463 1.07987 1.08402 1.09986 1.10324 1.11588 1.12515 1.13126 1.15117 1.16745 1.23150 1.25400 1.26087 1.26132 1.27681 1.28290 1.29426 1.29701 1.30627 1.31631 1.32888 1.34079 1.35444 1.35878 1.36382 1.37190 1.37788 1.38457 1.39570 1.40750 1.41344 1.41882 1.43427 1.44201 1.46186 1.47529 1.48256 1.49069 1.50674 1.54090 1.55021 1.56584 1.57258 1.57911 1.58631 1.59445 1.61517 1.62797 1.64373 1.65095 1.68823 1.69447 1.70696 1.73397 1.74231 1.75333 1.79347 1.81405 1.82427 1.85823 1.88069 1.98057 1.99108 2.02693 2.02968 2.03322 2.04339 2.11629 2.11749 2.16593 2.19057 2.20891 2.21337 2.26176 2.27518 2.29891 2.30996 2.35313 2.36130 2.37974 2.39631 2.41483 2.41636 2.47313 2.53043 2.56437 2.58255 2.62120 2.67603 2.68579 2.70362 2.71465 2.71565 2.75414 2.78060 2.79835 2.81205 2.86245 2.90395 2.93876 3.07784 3.08274 3.08862 3.09659 3.10212 3.11774 3.12822 3.13569 3.13965 3.15043 3.16186 3.17630 3.18404 3.19440 3.23354 3.26970 3.30187 3.31013 3.31463 3.32356 3.33812 3.34381 3.37236 3.46369 3.59791 3.66746 3.68993 3.69490 3.70525 3.72002 3.74297 3.77545 3.79289 3.80569 3.81617 3.81724 3.83185 3.83978 3.87787 3.89019 3.90702 3.91469 3.91858 3.92999 3.93597 3.94066 3.94554 3.95547 3.97041 4.08272 4.23538 4.24847 4.38379 4.64592 4.65800 4.98921 4.99117 4.99350 5.00905 5.02187 5.04856 5.07380 5.10490 5.35239 5.39060 5.40594 5.41845 5.43683 5.44196 5.47989 5.56051 5.62426 5.62927 5.65397 5.66666 5.67558 5.70771 5.71535 5.79280 6.30803 6.32536 6.37135 6.40552 6.43428 6.45083 6.49442 6.62947 6.66753 14.54817 49.87121 49.88409 49.89064 49.90550 49.91949 49.93182 49.95494 49.97854 66.82358 66.84341 66.85336 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 0.942178 -0.411389 -0.410902 -0.406671 -0.910541 0.579402 0.586822 0.328364 0.410094 -0.761496 0.389076 -0.831354 0.448415 0.379218 0.410332 -0.754151 0.419952 -0.754351 0.344288 -0.651787 0.299059 0.358942 -0.664527 0.323222 0.331971 -0.697843 0.325304 0.378374 -0.00000 2.08439675e+00 1.21273375e+00 -9.01782956e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2980 3.0825 -2.2921 6.5440 -48.8004 -60.2077 -94.0066 -0.8271 1.3231 -1.6000 18.8712 7.4639 -26.3350 -0.8271 1.3231 -1.6000 20.1540 92.9994 3.5877 52.3860 -41.8594 -28.3993 -7.6840 -14.7707 -9.9801 3.3921 -1204.4560 -988.1959 -572.1825 -6.9332 33.5016 -15.7749 -41.4114 -13.8519 -2.0310 -371.7563 -513.3180 -334.3077 18.2230 1.0755 1.9272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5588618 7.292E-9 7.043E-5 13.9886515,5.5063323,-19.4949838,0.9824694,-0.725298,1.9337882 C01 [X(B1F3H16O8)] -2.075871 1.1107317 1.0419598 -0.000077673 -0.000212931 -0.000118162 0.000012608 0.000010479 -0.000039042 -0.000073721 0.000065455 0.000022233 0.000047440 0.000019528 -0.000029926 -0.000075938 0.000005146 0.000065549 0.000195983 0.000134515 0.000029013 -0.000111122 0.000026942 -0.000030731 0.000042857 0.000029002 0.000056353 -0.000020580 0.000067488 -0.000032268 0.000087030 -0.000055025 0.000062423 -0.000015047 0.000133753 -0.000084961 -0.000100226 -0.000098354 0.000078522 0.000011597 -0.000038904 -0.000024038 0.000013516 0.000042705 0.000056709 0.000074732 -0.000000247 -0.000047970 0.000034302 -0.000006719 -0.000020188 -0.000007669 -0.000034820 -0.000014657 0.000069159 -0.000111614 0.000152205 -0.000025496 0.000023379 -0.000020792 -0.000109293 0.000071450 -0.000127760 0.000095978 0.000008877 0.000046797 0.000017668 -0.000022670 0.000033792 -0.000088344 0.000094095 -0.000022369 0.000012524 -0.000061473 0.000034094 0.000020560 -0.000120483 0.000026727 -0.000019116 0.000099945 0.000081526 0.000024885 -0.000054864 -0.000081551 -0.000036615 -0.000014656 -0.000051528 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:.5539,-1.402,-.1495;.2648,-.6398,-1.3031;-.4097,-2.4114,.0113;1.8372,-1.9641,-.2834;.5494,-.5466,1.067;1.2033,.2662,1.0183;-.3749,-.2029,1.3696;.8155,4.1933,.0041;-2.124,1.824,-.632;-1.7273,.3209,1.8268;-1.831,1.1669,1.3405;2.1457,1.3979,.9173;1.6663,2.1177,.4398;-2.3523,-.2922,1.3862;2.8226,1.055,.2934;.6973,3.3145,-.3766;-.245,3.0851,-.2151;-1.8898,2.4755,.0738;-2.6059,3.1225,.0917;-2.3504,.4427,-1.6869;-1.4357,.122,-1.7339;-2.7795,-.2026,-1.0917;3.8394,.0418,-.8172;4.6751,-.2011,-.399;3.2835,-.7503,-.7428;-3.105,-1.4829,.2341;-2.3618,-2.0979,.1312;-3.8919,-2.0255,.3689; Gaussian 16 GINC-CIBELES2-211 LAMSABHI Optimization 8h2O-BF3/ CONF33 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:.5539,-1.402,-.1495;.2648,-.6398,-1.3031;-.4097,-2.4114,.0113;1.8372,-1.9641,-.2834;.5494,-.5466,1.067;1.2033,.2662,1.0183;-.3749,-.2029,1.3696;.8155,4.1933,.0041;-2.124,1.824,-.632;-1.7273,.3209,1.8268;-1.831,1.1669,1.3405;2.1457,1.3979,.9173;1.6663,2.1177,.4398;-2.3523,-.2922,1.3862;2.8226,1.055,.2934;.6973,3.3145,-.3766;-.245,3.0851,-.2151;-1.8898,2.4755,.0738;-2.6059,3.1225,.0917;-2.3504,.4427,-1.6869;-1.4357,.122,-1.7339;-2.7795,-.2026,-1.0917;3.8394,.0418,-.8172;4.6751,-.2011,-.399;3.2835,-.7503,-.7428;-3.105,-1.4829,.2341;-2.3618,-2.0979,.1312;-3.8919,-2.0255,.3689; Optimization 8h2O-BF3/ CONF33 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/CONF33/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 14 15 16 17 18 20 20 22 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 18 13 15 16 26 23 17 18 19 21 22 26 24 25 27 28 1.4126 1.4048 1.4074 1.4872 1.0443 1.0315 1.4762 1.5206 0.965 0.9886 1.7528 0.9813 0.9801 1.8221 0.9879 0.9824 1.743 1.8198 1.8149 0.9832 1.7777 0.9653 0.9705 0.9771 1.8716 0.9655 0.9705 0.9701 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 13 9 9 9 11 11 17 9 9 21 15 15 24 14 14 14 22 22 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 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 13 17 17 11 17 19 17 19 19 21 22 22 24 25 25 22 27 28 27 28 28 109.9256 108.9307 110.9207 110.4511 108.5157 108.0799 114.0532 115.7433 108.3866 104.0011 102.5058 104.4241 106.3668 102.4556 106.3669 111.8676 105.3755 107.1972 91.7587 109.2158 106.2097 109.2337 119.497 117.3581 99.656 102.1559 103.0148 111.1185 95.0346 104.9084 85.9269 99.5033 128.0691 103.0179 128.6977 106.433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 18 10 12 10 12 16 20 5 5 18 10 12 10 12 16 20 6 7 9 11 13 14 15 17 22 6 7 9 11 13 14 15 17 22 12 10 20 18 16 26 23 18 26 12 10 20 18 16 26 23 18 26 9 8 1 2 2 1 1 1 1 9 8 1 2 2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.3359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4318 168.9226 165.8628 176.9382 164.0095 166.453 173.4377 164.1288 181.5732 180.6444 176.3119 175.7533 176.2977 184.9628 184.1643 180.0641 176.0949 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 7 11 11 11 6 6 15 15 6 6 13 13 8 8 8 13 13 13 11 11 17 17 19 19 9 9 9 21 21 21 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 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 18 18 18 18 18 18 26 26 26 26 26 26 16 16 16 16 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 22 27 28 22 27 28 8 17 8 17 24 25 24 25 9 11 19 9 11 19 21 22 21 22 21 22 14 27 28 14 27 28 -56.1255 70.6519 -176.9756 -50.1983 63.2257 -169.997 -89.0078 19.6272 40.5544 149.1894 84.3826 -26.8431 -46.0469 -157.2727 76.8768 -32.488 -175.4267 -27.1876 -136.5524 80.5089 -82.6699 19.8231 138.6198 22.3319 124.825 -116.3784 137.3466 22.8323 -114.5376 130.948 -109.4946 -3.3127 141.6693 -112.1488 154.2974 -107.9037 32.9031 -86.3604 11.4384 152.2453 -76.895 27.6534 31.8322 136.3806 163.0048 -92.4468 -18.2432 -116.7822 119.7287 82.1335 -16.4054 -139.8945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00127 0.00145 0.00161 0.00184 0.00194 0.00274 0.00358 0.00377 0.00481 0.00547 0.00592 0.00673 0.00722 0.00769 0.00845 0.00875 0.00923 0.00972 0.00987 0.01059 0.01138 0.01233 0.01274 0.01303 0.01389 0.01472 0.01508 0.01689 0.01752 0.01850 0.01980 0.02049 0.02114 0.02252 0.02467 0.02661 0.03020 0.03243 0.03422 0.03584 0.04316 0.05024 0.05328 0.05726 0.05894 0.06144 0.06695 0.06803 0.07073 0.08343 0.09469 0.10131 0.14490 0.18287 0.19748 0.23993 0.26715 0.28178 0.29917 0.33738 0.38453 0.41506 0.42349 0.43186 0.44379 0.45698 0.45872 0.47487 0.47736 0.49919 0.50023 0.50157 0.52609 0.52692 0.52728 0.52732 0.61870 Angle between quadratic step and forces= 67.47 degrees. 1 2 3 0.00515022 0.00005429 0.00000001 0.00006303 0.00003521 0.00003521 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.66936 2.65465 2.65961 2.81031 1.97349 1.94923 2.78963 2.87354 1.82356 1.86822 3.31224 1.85446 1.85214 3.44336 1.86678 1.85638 3.29377 3.43884 3.42973 1.85797 3.35937 1.82424 1.83393 1.84650 3.53679 1.82460 1.83403 1.83330 1.82413 1.91856 1.90120 1.93593 1.92774 1.89396 1.88635 1.99060 2.02010 1.89170 1.81516 1.78906 1.82255 1.85645 1.78819 1.85645 1.95246 1.83915 1.87094 1.60149 1.90617 1.85371 1.90649 2.08562 2.04828 1.73933 1.78296 1.79795 1.93938 1.65867 1.83100 1.49971 1.73666 2.23523 1.79800 2.24620 1.85761 3.14746 3.13168 2.94825 2.89485 3.08815 2.86251 2.90515 3.02706 2.86459 3.16905 3.15284 3.07722 3.06747 3.07697 3.22821 3.21427 3.14271 3.07344 -0.97957 1.23311 -3.08881 -0.87613 1.10350 -2.96701 -1.55348 0.34256 0.70781 2.60385 1.47276 -0.46850 -0.80367 -2.74493 1.34175 -0.56702 -3.06177 -0.47451 -2.38329 1.40515 -1.44286 0.34598 2.41937 0.38977 2.17861 -2.03119 2.39715 0.39850 -1.99906 2.28547 -1.91104 -0.05782 2.47260 -1.95737 2.69300 -1.88328 0.57427 -1.50727 0.19964 2.65718 -1.34207 0.48264 0.55558 2.38029 2.84497 -1.61350 -0.31840 -2.03823 2.08966 1.43350 -0.28633 -2.44162 0.00003 -0.00000 0.00005 0.00017 0.00013 0.00000 -0.00011 -0.00009 0.00005 0.00001 0.00001 0.00005 -0.00002 -0.00010 0.00002 0.00002 0.00002 0.00005 -0.00004 0.00004 0.00001 0.00004 0.00009 0.00005 0.00001 0.00004 0.00007 0.00008 0.00003 0.00002 -0.00003 0.00003 0.00010 -0.00012 -0.00001 0.00007 -0.00004 -0.00001 0.00001 -0.00005 -0.00000 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00006 -0.00006 -0.00001 -0.00002 -0.00001 0.00004 -0.00003 -0.00004 -0.00002 -0.00003 0.00007 -0.00005 0.00002 0.00003 0.00002 -0.00001 -0.00004 -0.00000 -0.00007 0.00009 -0.00009 -0.00002 0.00004 -0.00009 -0.00004 0.00000 0.00001 -0.00006 0.00002 0.00005 0.00003 -0.00001 0.00002 0.00009 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00005 -0.00002 -0.00001 -0.00004 -0.00005 0.00006 0.00005 -0.00003 -0.00004 0.00000 -0.00001 -0.00005 -0.00001 -0.00003 0.00000 0.00004 0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00001 -0.00003 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00004 -0.00002 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00028 0.00008 0.00028 0.00003 0.00240 -0.00005 -0.00743 -0.00021 0.00012 0.00000 0.00158 0.00081 -0.00053 -0.01117 0.00012 0.00043 0.00019 0.00667 -0.00499 -0.00000 0.00169 0.00012 0.00023 0.00046 -0.00259 0.00011 0.00014 0.00018 0.00005 -0.00011 -0.00035 0.00015 0.00032 0.00005 -0.00005 0.00149 0.00131 -0.00021 -0.00041 -0.00055 -0.00065 -0.00061 -0.00006 0.00027 -0.00482 -0.00022 -0.00094 0.00672 -0.00221 -0.00041 -0.00245 0.00059 -0.00072 -0.00231 -0.00515 -0.00033 -0.00187 0.00445 -0.00031 0.00595 0.00439 0.01577 -0.00840 -0.01667 -0.00033 -0.00186 -0.00050 -0.00231 0.00146 0.00235 -0.00556 -0.00238 0.00181 0.00490 -0.00124 0.00311 -0.00091 0.00007 -0.00172 0.00719 0.00221 -0.00129 -0.00084 0.00066 0.00296 0.00067 0.00297 0.00029 0.00259 0.00377 0.00321 0.00743 0.00687 -0.00034 -0.00046 -0.00263 -0.00275 -0.00659 -0.00639 -0.00240 -0.00607 -0.00587 -0.00189 0.00503 -0.00366 0.01195 0.00315 -0.00555 0.01007 -0.00506 -0.00129 -0.00451 -0.00073 -0.00387 -0.00298 -0.00280 -0.00190 0.00549 0.01165 0.00819 -0.00127 0.00490 0.00144 0.00169 -0.00023 0.00067 -0.00125 -0.00133 -0.00325 -0.00187 -0.00791 0.01617 -0.00424 -0.01028 0.01381 0.00028 0.00008 0.00028 0.00004 0.00240 -0.00005 -0.00743 -0.00020 0.00012 0.00001 0.00159 0.00082 -0.00053 -0.01116 0.00011 0.00043 0.00018 0.00666 -0.00499 -0.00000 0.00169 0.00012 0.00023 0.00045 -0.00260 0.00011 0.00014 0.00018 0.00005 -0.00011 -0.00035 0.00015 0.00032 0.00005 -0.00005 0.00149 0.00131 -0.00021 -0.00043 -0.00054 -0.00066 -0.00061 -0.00006 0.00028 -0.00482 -0.00023 -0.00095 0.00673 -0.00222 -0.00042 -0.00244 0.00057 -0.00072 -0.00229 -0.00518 -0.00034 -0.00187 0.00445 -0.00031 0.00598 0.00434 0.01587 -0.00849 -0.01675 -0.00062 -0.00185 -0.00049 -0.00230 0.00143 0.00234 -0.00558 -0.00238 0.00182 0.00489 -0.00124 0.00311 -0.00091 0.00008 -0.00173 0.00720 0.00221 -0.00129 -0.00082 0.00066 0.00296 0.00067 0.00297 0.00029 0.00259 0.00377 0.00321 0.00744 0.00687 -0.00034 -0.00046 -0.00263 -0.00275 -0.00660 -0.00638 -0.00240 -0.00609 -0.00587 -0.00189 0.00504 -0.00372 0.01195 0.00316 -0.00561 0.01007 -0.00506 -0.00129 -0.00450 -0.00073 -0.00387 -0.00298 -0.00279 -0.00190 0.00548 0.01166 0.00819 -0.00127 0.00490 0.00144 0.00169 -0.00022 0.00067 -0.00124 -0.00134 -0.00325 -0.00187 -0.00783 0.01605 -0.00423 -0.01019 0.01369 2.66964 2.65473 2.65989 2.81035 1.97589 1.94918 2.78220 2.87334 1.82368 1.86823 3.31383 1.85528 1.85161 3.43220 1.86690 1.85680 3.29395 3.44550 3.42474 1.85797 3.36106 1.82436 1.83416 1.84695 3.53419 1.82470 1.83417 1.83349 1.82418 1.91845 1.90085 1.93608 1.92805 1.89401 1.88630 1.99209 2.02141 1.89149 1.81473 1.78853 1.82189 1.85584 1.78813 1.85673 1.94763 1.83892 1.86999 1.60822 1.90396 1.85329 1.90405 2.08619 2.04757 1.73704 1.77777 1.79760 1.93751 1.66312 1.83069 1.50569 1.74100 2.25110 1.78951 2.22945 1.85699 3.14560 3.13118 2.94596 2.89629 3.09049 2.85693 2.90278 3.02888 2.86947 3.16781 3.15595 3.07632 3.06755 3.07525 3.23541 3.21648 3.14142 3.07262 -0.97891 1.23607 -3.08814 -0.87315 1.10379 -2.96441 -1.54971 0.34576 0.71524 2.61072 1.47242 -0.46896 -0.80630 -2.74768 1.33516 -0.57341 -3.06417 -0.48060 -2.38916 1.40325 -1.43782 0.34225 2.43132 0.39293 2.17300 -2.02112 2.39209 0.39721 -2.00356 2.28474 -1.91491 -0.06080 2.46980 -1.95927 2.69848 -1.87162 0.58246 -1.50854 0.20454 2.65862 -1.34038 0.48242 0.55625 2.37905 2.84363 -1.61675 -0.32027 -2.04606 2.10571 1.42927 -0.29652 -2.42793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000045 0.024674 0.005163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.330916e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 943.2652400264 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) -0.0297543129 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.412563 0.000000 1.404783 2.306790 0.000000 1.407403 2.294790 2.309941 0.000000 1.487153 2.388969 2.347745 2.343399 0.000000 2.137348 2.662804 3.284114 2.659033 1.044326 0.000000 2.146656 2.782684 2.592998 3.275324 1.031489 1.683492 0.000000 5.603525 5.036994 6.717418 6.248214 4.864906 4.074451 4.754795 0.000000 4.220273 3.496699 4.614218 5.491993 3.956357 4.027465 3.342661 3.828661 0.000000 3.475313 3.832439 3.535131 4.730718 2.552034 3.040548 1.520614 4.978346 2.908986 0.000000 3.808831 3.826923 4.073213 5.088830 2.945686 3.181520 1.999341 4.236653 2.099562 0.981340 0.000000 3.392863 3.552568 4.675712 3.583295 2.520301 1.476207 3.020058 3.227660 4.562028 4.121592 4.005877 0.000000 3.738010 3.550477 5.000616 4.148844 2.956211 1.994217 3.227378 2.285199 3.949838 4.082746 3.734516 0.987860 0.000000 3.469308 3.768611 3.186674 4.809883 2.930235 3.617927 1.979476 5.662606 2.933154 0.980109 1.550102 4.827915 4.780429 0.000000 3.373401 3.458879 4.747992 3.227747 2.886351 1.941585 3.600610 3.736526 5.090821 4.857131 4.771293 0.982352 1.577273 5.457914 0.000000 4.724135 4.084387 5.844836 5.401077 4.124788 3.390249 4.070700 0.964987 3.200981 4.437947 3.735363 2.728645 1.742986 5.041410 3.173574 0.000000 4.558083 3.913864 5.503589 5.462065 3.932382 3.400686 3.652185 1.549514 2.300967 3.742621 2.935063 3.137596 2.240092 4.290767 3.713535 0.983194 0.000000 4.588666 4.030241 5.106439 5.807528 4.008537 3.916576 3.338720 3.205351 0.988619 2.782366 1.822148 4.261185 3.592721 3.097775 4.926710 2.756744 1.777702 0.000000 5.523918 4.933708 5.954309 6.764284 4.936515 4.850456 4.203374 3.586140 1.562717 3.410526 2.446284 5.121917 4.402609 3.660631 5.812443 3.341757 2.381046 0.965346 0.000000 3.768504 2.856297 3.846578 5.029791 4.119641 4.469667 3.696120 5.191306 1.752760 3.570596 3.155849 5.282982 4.843837 3.159750 5.572887 4.387798 3.685235 2.728447 3.226458 0.000000 2.965028 1.912460 3.242955 4.143384 3.497489 3.815651 3.295779 4.966232 2.141173 3.578137 3.271073 4.634993 4.281331 3.278241 4.807636 4.072282 3.536055 3.002080 3.702024 0.970476 0.000000 3.665761 3.082763 3.422161 5.007013 3.982413 4.531475 3.440898 5.783502 2.179041 3.146232 2.948013 5.554796 5.243524 2.516056 5.906250 4.996950 4.242724 3.053211 3.533687 0.977125 1.524371 0.000000 3.650349 3.671365 4.975960 2.883974 3.836802 3.220043 4.754219 5.201348 6.226777 6.169042 6.170553 2.777825 3.257576 6.580600 1.814933 4.558287 5.129017 6.288105 7.201360 6.263513 5.354760 6.629130 0.000000 4.299861 4.523390 5.559645 3.342917 4.392095 3.778996 5.350775 5.862624 7.098095 6.798353 6.872217 3.269171 3.890151 7.251216 2.342862 5.308799 5.919510 7.105293 8.018783 7.171583 6.263232 7.486734 0.965536 0.000000 2.868365 3.072277 4.119257 1.943237 3.285198 2.908953 4.259798 5.575657 5.989976 5.732219 5.845869 2.943684 3.498413 6.041938 2.131915 4.831666 5.238188 6.150992 7.097892 5.835727 4.900380 6.097676 0.970527 1.535042 0.000000 3.679845 3.798581 2.859406 4.992486 3.863241 4.715441 3.221942 6.902340 3.556388 2.772744 3.141398 6.027925 5.980941 1.819756 6.448309 6.151842 5.408067 4.143771 4.634523 2.822680 3.039010 1.871590 7.187144 7.910375 6.504163 0.000000 3.010716 3.328983 1.980706 4.221564 3.428870 4.368713 3.012031 7.049160 4.002515 3.021260 3.521792 5.758173 5.838829 2.199010 6.070005 6.237778 5.609238 4.597994 5.226241 3.124125 3.043755 2.293909 6.628201 7.307338 5.869373 0.970142 0.000000 4.519103 4.689706 3.521627 5.766419 4.732761 5.624422 4.085614 7.808086 4.352690 3.509469 3.922074 6.962273 6.932849 2.531710 7.387773 7.080386 6.305427 4.935003 5.313435 3.562910 3.881579 2.587212 8.090332 8.792682 7.372112 0.965286 1.550095 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:-.5274,-1.4838,.0459;-.3227,-.7495,1.2351;.478,-2.4545,-.0964;-1.7951,-2.0928,.0978;-.4929,-.5903,-1.1424;-1.1766,.198,-1.1023;.4325,-.2062,-1.3874;-.9781,4.1016,.0483;2.008,1.8136,.7602;1.7866,.3772,-1.7597;1.8362,1.2103,-1.2435;-2.1622,1.2935,-1.0149;-1.7327,2.0134,-.4923;2.4103,-.2282,-1.3069;-2.8566,.9082,-.4367;-.848,3.2156,.4077;.1087,3.0233,.2872;1.7861,2.479,.0634;2.479,3.15,.1013;2.2306,.4077,1.783;1.3265,.0551,1.774;2.711,-.2034,1.191;-3.8908,-.1736,.5901;-4.6957,-.431,.1231;-3.3043,-.9437,.52;3.1466,-1.429,-.1547;2.4213,-2.0717,-.108;3.9578,-1.9403,-.2659; 0.6250764 0.4912923 0.3459944 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= 1.72D-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 -936.558861767121 -936.558861767 1 9.335145629324e+02 -4.107133676485e+03 1.293813303466e+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= 4.01D+01 1.10D+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= 1.87D+00 1.58D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 1.96D-02 1.58D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 8.31D-05 1.01D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.53D-07 3.07D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 1.63D-10 1.01D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.43D-13 3.46D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.70D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 487 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.170 -1.399 106.730 -1.149 -0.100 96.929 104.148 -1.117 100.876 -0.975 0.309 90.138 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7465.300S Fri May 5 10:50:52 2023 -24.65675 -24.65604 -24.65439 -19.16198 -19.14207 -19.13346 -19.13209 -19.12890 -19.12574 -19.12500 -19.12395 -6.87454 -1.21294 -1.17010 -1.16722 -1.06256 -1.03395 -1.02603 -1.02442 -1.01666 -1.01308 -1.00496 -1.00205 -0.59753 -0.57936 -0.55624 -0.54610 -0.54412 -0.54238 -0.53513 -0.53308 -0.53005 -0.52383 -0.51146 -0.50513 -0.44142 -0.43866 -0.43424 -0.43122 -0.42270 -0.41368 -0.40736 -0.40444 -0.40197 -0.39816 -0.38370 -0.38227 -0.37713 -0.37119 -0.33854 -0.33467 -0.33145 -0.33082 -0.32850 -0.32321 -0.32271 -0.00346 0.01601 0.02429 0.03652 0.05709 0.06544 0.07522 0.08960 0.09861 0.10477 0.11424 0.11685 0.12835 0.13894 0.13992 0.14954 0.15299 0.15709 0.15756 0.16792 0.17281 0.17992 0.18401 0.19050 0.19414 0.19778 0.20613 0.20980 0.21409 0.22176 0.22913 0.23168 0.24076 0.24329 0.24622 0.25138 0.26051 0.26472 0.26794 0.27097 0.27397 0.28013 0.28549 0.28830 0.29200 0.29577 0.29983 0.30857 0.31596 0.32557 0.32971 0.34717 0.35476 0.35660 0.36489 0.37140 0.37677 0.39808 0.41287 0.42277 0.44006 0.45177 0.46155 0.48523 0.48716 0.49677 0.50451 0.51605 0.51941 0.53176 0.53963 0.54183 0.56192 0.56629 0.57149 0.58249 0.58578 0.59009 0.60814 0.62520 0.63987 0.64785 0.65871 0.67524 0.68541 0.69816 0.71618 0.77958 0.93147 0.95079 0.95693 0.96410 0.97638 0.98610 0.99198 0.99549 1.00409 1.01673 1.02762 1.02831 1.04250 1.04939 1.05763 1.06573 1.07463 1.07987 1.08402 1.09986 1.10324 1.11588 1.12515 1.13126 1.15117 1.16745 1.23150 1.25400 1.26087 1.26132 1.27681 1.28290 1.29426 1.29701 1.30627 1.31631 1.32888 1.34079 1.35444 1.35878 1.36382 1.37190 1.37788 1.38457 1.39570 1.40750 1.41344 1.41882 1.43427 1.44201 1.46186 1.47529 1.48256 1.49069 1.50674 1.54090 1.55021 1.56584 1.57258 1.57911 1.58631 1.59445 1.61517 1.62797 1.64373 1.65095 1.68823 1.69447 1.70696 1.73397 1.74231 1.75333 1.79347 1.81405 1.82427 1.85823 1.88069 1.98057 1.99108 2.02693 2.02968 2.03322 2.04339 2.11629 2.11749 2.16593 2.19057 2.20891 2.21337 2.26176 2.27518 2.29891 2.30996 2.35312 2.36130 2.37974 2.39631 2.41483 2.41636 2.47313 2.53043 2.56437 2.58255 2.62120 2.67603 2.68579 2.70362 2.71465 2.71565 2.75414 2.78060 2.79835 2.81205 2.86245 2.90395 2.93876 3.07784 3.08274 3.08862 3.09659 3.10212 3.11774 3.12822 3.13569 3.13965 3.15043 3.16186 3.17630 3.18404 3.19440 3.23354 3.26970 3.30187 3.31013 3.31463 3.32356 3.33812 3.34381 3.37236 3.46369 3.59791 3.66746 3.68993 3.69490 3.70525 3.72002 3.74297 3.77545 3.79289 3.80569 3.81617 3.81724 3.83185 3.83978 3.87787 3.89019 3.90702 3.91469 3.91858 3.92999 3.93597 3.94066 3.94554 3.95547 3.97041 4.08272 4.23538 4.24847 4.38379 4.64592 4.65800 4.98921 4.99117 4.99350 5.00905 5.02187 5.04856 5.07380 5.10490 5.35239 5.39060 5.40594 5.41845 5.43683 5.44196 5.47989 5.56051 5.62426 5.62927 5.65397 5.66666 5.67558 5.70771 5.71535 5.79280 6.30803 6.32536 6.37135 6.40552 6.43428 6.45083 6.49442 6.62947 6.66753 14.54817 49.87121 49.88409 49.89064 49.90550 49.91949 49.93182 49.95494 49.97854 66.82358 66.84341 66.85336 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 0.942179 -0.411389 -0.410903 -0.406671 -0.910541 0.579402 0.586822 0.328364 0.410094 -0.761496 0.389076 -0.831353 0.448415 0.379218 0.410332 -0.754151 0.419952 -0.754351 0.344288 -0.651787 0.299059 0.358942 -0.664527 0.323222 0.331971 -0.697843 0.325304 0.378374 -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 0.942179 -0.411389 -0.410903 -0.406671 0.255683 0.006798 0.027394 -0.005835 0.000031 0.006214 -0.009334 0.005836 0.00000 2.08439682e+00 1.21273389e+00 -9.01783026e-01 1.10170383e+02 -1.39867661e+00 1.06730117e+02 -1.14943008e+00 -1.00404239e-01 9.69292160e+01 -8.9974 -4.5224 0.0003 0.0007 0.0008 18.1365 30.2347 35.1112 49.9690 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 29.4345 34.6932 49.9410 54.1916 61.3419 69.3535 79.6796 98.3995 107.4776 112.9665 134.3712 142.2553 167.3337 180.8410 187.9480 200.0947 216.8857 223.1723 234.0243 235.3310 249.2402 253.9928 255.9898 277.4039 294.7251 296.7087 301.8874 357.7070 371.9911 394.8180 408.7237 456.6316 472.5833 483.9212 495.8345 506.7550 509.3470 530.3712 588.1012 624.1596 638.9224 672.4594 723.9286 739.7611 801.6009 816.8063 846.9863 879.2247 952.8230 987.0184 1008.6717 1085.9712 1183.8708 1357.3906 1574.3777 1600.9457 1603.9917 1615.8802 1634.6776 1656.2838 1664.5821 1766.7872 2254.3664 2548.7206 3305.6460 3332.7066 3433.3511 3459.0475 3485.7370 3515.6985 3573.1173 3712.3435 3718.4675 3730.4385 3829.7391 3831.7052 3835.4128 3844.0331 7.0960 5.9599 6.0322 10.2053 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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 -936.5588618 1.609E-9 7.043E-5 0.2095325 0.2333965 -936.3254653 -936.3245211 -936.402126 13.9886529,5.5063322,-19.4949851,0.9824677,-0.7252957,1.9337899 C01 [X(B1F3H16O8)] -2.0758711 1.1107318 1.0419599 2.3306684 0.0166902 -0.0103599 -0.0399534 2.3373933 0.0470554 0.0340872 0.1076598 2.3573276 -0.7533874 0.1273458 -0.1611712 0.1493781 -0.8002234 0.3077922 -0.1890517 0.2733343 -1.1112949 -1.0573099 -0.3637037 0.0631646 -0.354944 -0.9755435 0.0448353 0.0494162 0.0245312 -0.5942588 -1.3135443 0.2049036 0.1016262 0.2129389 -0.7490519 -0.0276447 0.1102901 -0.035017 -0.6047802 -1.5604421 -0.1656453 0.2223014 -0.1795098 -1.3915617 -0.3239045 0.2203676 -0.3389874 -1.1262371 1.0005292 0.7422352 -0.0079091 0.7582282 1.2158191 -0.0727972 -0.0223379 -0.0918619 0.3773664 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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:.5539,-1.402,-.1495;.2648,-.6398,-1.3031;-.4097,-2.4114,.0113;1.8372,-1.9641,-.2834;.5494,-.5466,1.067;1.2033,.2662,1.0183;-.3749,-.2029,1.3696;.8155,4.1933,.0041;-2.124,1.824,-.632;-1.7273,.3209,1.8268;-1.831,1.1669,1.3405;2.1457,1.3979,.9173;1.6663,2.1177,.4398;-2.3523,-.2922,1.3862;2.8226,1.055,.2934;.6973,3.3145,-.3766;-.245,3.0851,-.2151;-1.8898,2.4755,.0738;-2.6059,3.1225,.0917;-2.3504,.4427,-1.6869;-1.4357,.122,-1.7339;-2.7795,-.2026,-1.0917;3.8394,.0418,-.8172;4.6751,-.2011,-.399;3.2835,-.7503,-.7428;-3.105,-1.4829,.2341;-2.3618,-2.0979,.1312;-3.8919,-2.0255,.3689; 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/ CONF33 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 56 943.2652400264 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) -0.0297543129 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412563 0.000000 1.404783 2.306790 0.000000 1.407403 2.294790 2.309941 0.000000 1.487153 2.388969 2.347745 2.343399 0.000000 2.137348 2.662804 3.284114 2.659033 1.044326 0.000000 2.146656 2.782684 2.592998 3.275324 1.031489 1.683492 0.000000 5.603525 5.036994 6.717418 6.248214 4.864906 4.074451 4.754795 0.000000 4.220273 3.496699 4.614218 5.491993 3.956357 4.027465 3.342661 3.828661 0.000000 3.475313 3.832439 3.535131 4.730718 2.552034 3.040548 1.520614 4.978346 2.908986 0.000000 3.808831 3.826923 4.073213 5.088830 2.945686 3.181520 1.999341 4.236653 2.099562 0.981340 0.000000 3.392863 3.552568 4.675712 3.583295 2.520301 1.476207 3.020058 3.227660 4.562028 4.121592 4.005877 0.000000 3.738010 3.550477 5.000616 4.148844 2.956211 1.994217 3.227378 2.285199 3.949838 4.082746 3.734516 0.987860 0.000000 3.469308 3.768611 3.186674 4.809883 2.930235 3.617927 1.979476 5.662606 2.933154 0.980109 1.550102 4.827915 4.780429 0.000000 3.373401 3.458879 4.747992 3.227747 2.886351 1.941585 3.600610 3.736526 5.090821 4.857131 4.771293 0.982352 1.577273 5.457914 0.000000 4.724135 4.084387 5.844836 5.401077 4.124788 3.390249 4.070700 0.964987 3.200981 4.437947 3.735363 2.728645 1.742986 5.041410 3.173574 0.000000 4.558083 3.913864 5.503589 5.462065 3.932382 3.400686 3.652185 1.549514 2.300967 3.742621 2.935063 3.137596 2.240092 4.290767 3.713535 0.983194 0.000000 4.588666 4.030241 5.106439 5.807528 4.008537 3.916576 3.338720 3.205351 0.988619 2.782366 1.822148 4.261185 3.592721 3.097775 4.926710 2.756744 1.777702 0.000000 5.523918 4.933708 5.954309 6.764284 4.936515 4.850456 4.203374 3.586140 1.562717 3.410526 2.446284 5.121917 4.402609 3.660631 5.812443 3.341757 2.381046 0.965346 0.000000 3.768504 2.856297 3.846578 5.029791 4.119641 4.469667 3.696120 5.191306 1.752760 3.570596 3.155849 5.282982 4.843837 3.159750 5.572887 4.387798 3.685235 2.728447 3.226458 0.000000 2.965028 1.912460 3.242955 4.143384 3.497489 3.815651 3.295779 4.966232 2.141173 3.578137 3.271073 4.634993 4.281331 3.278241 4.807636 4.072282 3.536055 3.002080 3.702024 0.970476 0.000000 3.665761 3.082763 3.422161 5.007013 3.982413 4.531475 3.440898 5.783502 2.179041 3.146232 2.948013 5.554796 5.243524 2.516056 5.906250 4.996950 4.242724 3.053211 3.533687 0.977125 1.524371 0.000000 3.650349 3.671365 4.975960 2.883974 3.836802 3.220043 4.754219 5.201348 6.226777 6.169042 6.170553 2.777825 3.257576 6.580600 1.814933 4.558287 5.129017 6.288105 7.201360 6.263513 5.354760 6.629130 0.000000 4.299861 4.523390 5.559645 3.342917 4.392095 3.778996 5.350775 5.862624 7.098095 6.798353 6.872217 3.269171 3.890151 7.251216 2.342862 5.308799 5.919510 7.105293 8.018783 7.171583 6.263232 7.486734 0.965536 0.000000 2.868365 3.072277 4.119257 1.943237 3.285198 2.908953 4.259798 5.575657 5.989976 5.732219 5.845869 2.943684 3.498413 6.041938 2.131915 4.831666 5.238188 6.150992 7.097892 5.835727 4.900380 6.097676 0.970527 1.535042 0.000000 3.679845 3.798581 2.859406 4.992486 3.863241 4.715441 3.221942 6.902340 3.556388 2.772744 3.141398 6.027925 5.980941 1.819756 6.448309 6.151842 5.408067 4.143771 4.634523 2.822680 3.039010 1.871590 7.187144 7.910375 6.504163 0.000000 3.010716 3.328983 1.980706 4.221564 3.428870 4.368713 3.012031 7.049160 4.002515 3.021260 3.521792 5.758173 5.838829 2.199010 6.070005 6.237778 5.609238 4.597994 5.226241 3.124125 3.043755 2.293909 6.628201 7.307338 5.869373 0.970142 0.000000 4.519103 4.689706 3.521627 5.766419 4.732761 5.624422 4.085614 7.808086 4.352690 3.509469 3.922074 6.962273 6.932849 2.531710 7.387773 7.080386 6.305427 4.935003 5.313435 3.562910 3.881579 2.587212 8.090332 8.792682 7.372112 0.965286 1.550095 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:-.5274,-1.4838,.0459;-.3227,-.7495,1.2351;.478,-2.4545,-.0964;-1.7951,-2.0928,.0978;-.4929,-.5903,-1.1424;-1.1766,.198,-1.1023;.4325,-.2062,-1.3874;-.9781,4.1016,.0483;2.008,1.8136,.7602;1.7866,.3772,-1.7597;1.8362,1.2103,-1.2435;-2.1622,1.2935,-1.0149;-1.7327,2.0134,-.4923;2.4103,-.2282,-1.3069;-2.8566,.9082,-.4367;-.848,3.2156,.4077;.1087,3.0233,.2872;1.7861,2.479,.0634;2.479,3.15,.1013;2.2306,.4077,1.783;1.3265,.0551,1.774;2.711,-.2034,1.191;-3.8908,-.1736,.5901;-4.6957,-.431,.1231;-3.3043,-.9437,.52;3.1466,-1.429,-.1547;2.4213,-2.0717,-.108;3.9578,-1.9403,-.2659; 0.6250764 0.4912923 0.3459944 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= 1.72D-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 -936.558861767123 -936.558861767 1 9.335145465630e+02 -4.107133671211e+03 1.293813314561e+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. PT106.600S Fri May 5 10:51:06 2023 -24.65675 -24.65604 -24.65439 -19.16197 -19.14207 -19.13346 -19.13209 -19.12890 -19.12574 -19.12500 -19.12395 -6.87454 -1.21294 -1.17010 -1.16722 -1.06256 -1.03395 -1.02603 -1.02442 -1.01666 -1.01308 -1.00496 -1.00205 -0.59752 -0.57936 -0.55624 -0.54610 -0.54412 -0.54238 -0.53513 -0.53308 -0.53005 -0.52383 -0.51146 -0.50513 -0.44142 -0.43866 -0.43424 -0.43122 -0.42270 -0.41368 -0.40736 -0.40444 -0.40197 -0.39816 -0.38370 -0.38227 -0.37713 -0.37119 -0.33854 -0.33467 -0.33145 -0.33082 -0.32850 -0.32321 -0.32271 -0.00346 0.01601 0.02429 0.03652 0.05709 0.06544 0.07522 0.08960 0.09861 0.10477 0.11424 0.11685 0.12835 0.13894 0.13992 0.14954 0.15299 0.15709 0.15756 0.16792 0.17281 0.17992 0.18401 0.19050 0.19414 0.19778 0.20613 0.20980 0.21409 0.22176 0.22913 0.23168 0.24076 0.24329 0.24622 0.25138 0.26051 0.26472 0.26794 0.27097 0.27397 0.28013 0.28549 0.28830 0.29200 0.29577 0.29983 0.30857 0.31596 0.32557 0.32971 0.34717 0.35476 0.35660 0.36489 0.37140 0.37677 0.39808 0.41287 0.42277 0.44006 0.45177 0.46155 0.48523 0.48716 0.49677 0.50451 0.51605 0.51941 0.53176 0.53963 0.54183 0.56192 0.56629 0.57149 0.58249 0.58578 0.59009 0.60814 0.62520 0.63987 0.64785 0.65871 0.67524 0.68541 0.69816 0.71618 0.77958 0.93147 0.95079 0.95693 0.96410 0.97638 0.98610 0.99198 0.99549 1.00409 1.01673 1.02762 1.02831 1.04250 1.04939 1.05763 1.06573 1.07463 1.07987 1.08402 1.09986 1.10324 1.11588 1.12515 1.13126 1.15117 1.16745 1.23150 1.25400 1.26087 1.26132 1.27681 1.28290 1.29426 1.29701 1.30627 1.31631 1.32888 1.34079 1.35444 1.35878 1.36382 1.37190 1.37788 1.38457 1.39570 1.40750 1.41344 1.41882 1.43427 1.44201 1.46186 1.47529 1.48256 1.49069 1.50674 1.54090 1.55021 1.56584 1.57258 1.57911 1.58631 1.59445 1.61517 1.62797 1.64373 1.65095 1.68823 1.69447 1.70696 1.73397 1.74231 1.75333 1.79347 1.81405 1.82427 1.85823 1.88069 1.98057 1.99108 2.02693 2.02968 2.03322 2.04339 2.11629 2.11749 2.16593 2.19057 2.20891 2.21337 2.26176 2.27518 2.29891 2.30996 2.35313 2.36130 2.37974 2.39631 2.41483 2.41636 2.47313 2.53043 2.56437 2.58255 2.62120 2.67603 2.68579 2.70362 2.71465 2.71565 2.75414 2.78060 2.79835 2.81205 2.86245 2.90395 2.93876 3.07784 3.08274 3.08862 3.09659 3.10212 3.11774 3.12822 3.13569 3.13965 3.15043 3.16186 3.17630 3.18404 3.19440 3.23354 3.26970 3.30187 3.31013 3.31463 3.32356 3.33812 3.34381 3.37236 3.46369 3.59791 3.66746 3.68993 3.69490 3.70525 3.72002 3.74297 3.77545 3.79289 3.80569 3.81617 3.81724 3.83185 3.83978 3.87787 3.89019 3.90702 3.91469 3.91858 3.92999 3.93597 3.94066 3.94554 3.95547 3.97041 4.08272 4.23538 4.24847 4.38379 4.64592 4.65800 4.98921 4.99117 4.99350 5.00905 5.02187 5.04856 5.07380 5.10490 5.35239 5.39060 5.40594 5.41845 5.43683 5.44196 5.47989 5.56051 5.62426 5.62927 5.65397 5.66666 5.67558 5.70771 5.71535 5.79280 6.30803 6.32536 6.37135 6.40552 6.43428 6.45083 6.49442 6.62947 6.66753 14.54817 49.87121 49.88409 49.89064 49.90550 49.91949 49.93182 49.95494 49.97854 66.82358 66.84341 66.85336 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 0.942178 -0.411389 -0.410902 -0.406671 -0.910541 0.579402 0.586822 0.328364 0.410094 -0.761496 0.389076 -0.831354 0.448415 0.379218 0.410332 -0.754151 0.419952 -0.754351 0.344288 -0.651787 0.299059 0.358942 -0.664527 0.323222 0.331971 -0.697843 0.325304 0.378374 0.00000 5.2980 3.0825 -2.2921 6.5440 -48.8004 -60.2077 -94.0066 -0.8271 1.3230 -1.6000 18.8712 7.4639 -26.3350 -0.8271 1.3230 -1.6000 20.1540 92.9994 3.5877 52.3860 -41.8594 -28.3993 -7.6840 -14.7707 -9.9801 3.3921 -1204.4561 -988.1959 -572.1826 -6.9332 33.5016 -15.7750 -41.4114 -13.8518 -2.0310 -371.7563 -513.3180 -334.3077 18.2230 1.0755 1.9272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF33 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5588618 RMSD=2.388e-09 Dipole=-2.0758711,1.1107315,1.0419596 Quadrupole=13.98865,5.5063334,-19.4949834,0.9824703,-0.7252991,1.9337871 PG=C01 [X(B1F3H16O8)] 0 0.5539004986 -1.4019854024 -0.1494982372 0 0.2647677177 -0.6398234311 -1.3031214958 0 -0.4097458603 -2.4114066787 0.0113380877 0 1.8372181927 -1.9640776862 -0.2834094451 0 0.549355983 -0.5465735591 1.0670023911 0 1.2032735053 0.2662193242 1.0182614292 0 -0.3749235823 -0.2028595422 1.3695530267 0 0.8154799826 4.1933242768 0.0040552141 0 -2.1239721245 1.8239905309 -0.6319688296 0 -1.7272943271 0.3208743292 1.8267881168 0 -1.8310289016 1.1669131335 1.3404900352 0 2.1457276471 1.3979329703 0.9173018368 0 1.6663167267 2.1176708813 0.4397986087 0 -2.3523124541 -0.2921926036 1.3862041993 0 2.8226119096 1.0549628445 0.2934306695 0 0.6972741263 3.3145086653 -0.376616867 0 -0.2450323956 3.0850532301 -0.2151284513 0 -1.8897599345 2.4754510778 0.0738008534 0 -2.6059312924 3.1224991776 0.0916854857 0 -2.3504410328 0.4426874286 -1.6869001387 0 -1.4356705496 0.1220468145 -1.7338982114 0 -2.7795021963 -0.2026188755 -1.0917031291 0 3.8394317571 0.0417884256 -0.8172158611 0 4.6751191631 -0.201112563 -0.3990236768 0 3.2835027334 -0.7502550475 -0.7428275234 0 -3.1049985836 -1.4828723061 0.234136903 0 -2.361804652 -2.0978876587 0.1312055333 0 -3.8918575026 -2.0255238257 0.3688952054 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:.5539,-1.402,-.1495;.2648,-.6398,-1.3031;-.4097,-2.4114,.0113;1.8372,-1.9641,-.2834;.5494,-.5466,1.067;1.2033,.2662,1.0183;-.3749,-.2029,1.3696;.8155,4.1933,.0041;-2.124,1.824,-.632;-1.7273,.3209,1.8268;-1.831,1.1669,1.3405;2.1457,1.3979,.9173;1.6663,2.1177,.4398;-2.3523,-.2922,1.3862;2.8226,1.055,.2934;.6973,3.3145,-.3766;-.245,3.0851,-.2151;-1.8898,2.4755,.0738;-2.6059,3.1225,.0917;-2.3504,.4427,-1.6869;-1.4357,.122,-1.7339;-2.7795,-.2026,-1.0917;3.8394,.0418,-.8172;4.6751,-.2011,-.399;3.2835,-.7503,-.7428;-3.105,-1.4829,.2341;-2.3618,-2.0979,.1312;-3.8919,-2.0255,.3689; 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/ CONF33 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 56 943.2652400264 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) -0.0297543129 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412563 0.000000 1.404783 2.306790 0.000000 1.407403 2.294790 2.309941 0.000000 1.487153 2.388969 2.347745 2.343399 0.000000 2.137348 2.662804 3.284114 2.659033 1.044326 0.000000 2.146656 2.782684 2.592998 3.275324 1.031489 1.683492 0.000000 5.603525 5.036994 6.717418 6.248214 4.864906 4.074451 4.754795 0.000000 4.220273 3.496699 4.614218 5.491993 3.956357 4.027465 3.342661 3.828661 0.000000 3.475313 3.832439 3.535131 4.730718 2.552034 3.040548 1.520614 4.978346 2.908986 0.000000 3.808831 3.826923 4.073213 5.088830 2.945686 3.181520 1.999341 4.236653 2.099562 0.981340 0.000000 3.392863 3.552568 4.675712 3.583295 2.520301 1.476207 3.020058 3.227660 4.562028 4.121592 4.005877 0.000000 3.738010 3.550477 5.000616 4.148844 2.956211 1.994217 3.227378 2.285199 3.949838 4.082746 3.734516 0.987860 0.000000 3.469308 3.768611 3.186674 4.809883 2.930235 3.617927 1.979476 5.662606 2.933154 0.980109 1.550102 4.827915 4.780429 0.000000 3.373401 3.458879 4.747992 3.227747 2.886351 1.941585 3.600610 3.736526 5.090821 4.857131 4.771293 0.982352 1.577273 5.457914 0.000000 4.724135 4.084387 5.844836 5.401077 4.124788 3.390249 4.070700 0.964987 3.200981 4.437947 3.735363 2.728645 1.742986 5.041410 3.173574 0.000000 4.558083 3.913864 5.503589 5.462065 3.932382 3.400686 3.652185 1.549514 2.300967 3.742621 2.935063 3.137596 2.240092 4.290767 3.713535 0.983194 0.000000 4.588666 4.030241 5.106439 5.807528 4.008537 3.916576 3.338720 3.205351 0.988619 2.782366 1.822148 4.261185 3.592721 3.097775 4.926710 2.756744 1.777702 0.000000 5.523918 4.933708 5.954309 6.764284 4.936515 4.850456 4.203374 3.586140 1.562717 3.410526 2.446284 5.121917 4.402609 3.660631 5.812443 3.341757 2.381046 0.965346 0.000000 3.768504 2.856297 3.846578 5.029791 4.119641 4.469667 3.696120 5.191306 1.752760 3.570596 3.155849 5.282982 4.843837 3.159750 5.572887 4.387798 3.685235 2.728447 3.226458 0.000000 2.965028 1.912460 3.242955 4.143384 3.497489 3.815651 3.295779 4.966232 2.141173 3.578137 3.271073 4.634993 4.281331 3.278241 4.807636 4.072282 3.536055 3.002080 3.702024 0.970476 0.000000 3.665761 3.082763 3.422161 5.007013 3.982413 4.531475 3.440898 5.783502 2.179041 3.146232 2.948013 5.554796 5.243524 2.516056 5.906250 4.996950 4.242724 3.053211 3.533687 0.977125 1.524371 0.000000 3.650349 3.671365 4.975960 2.883974 3.836802 3.220043 4.754219 5.201348 6.226777 6.169042 6.170553 2.777825 3.257576 6.580600 1.814933 4.558287 5.129017 6.288105 7.201360 6.263513 5.354760 6.629130 0.000000 4.299861 4.523390 5.559645 3.342917 4.392095 3.778996 5.350775 5.862624 7.098095 6.798353 6.872217 3.269171 3.890151 7.251216 2.342862 5.308799 5.919510 7.105293 8.018783 7.171583 6.263232 7.486734 0.965536 0.000000 2.868365 3.072277 4.119257 1.943237 3.285198 2.908953 4.259798 5.575657 5.989976 5.732219 5.845869 2.943684 3.498413 6.041938 2.131915 4.831666 5.238188 6.150992 7.097892 5.835727 4.900380 6.097676 0.970527 1.535042 0.000000 3.679845 3.798581 2.859406 4.992486 3.863241 4.715441 3.221942 6.902340 3.556388 2.772744 3.141398 6.027925 5.980941 1.819756 6.448309 6.151842 5.408067 4.143771 4.634523 2.822680 3.039010 1.871590 7.187144 7.910375 6.504163 0.000000 3.010716 3.328983 1.980706 4.221564 3.428870 4.368713 3.012031 7.049160 4.002515 3.021260 3.521792 5.758173 5.838829 2.199010 6.070005 6.237778 5.609238 4.597994 5.226241 3.124125 3.043755 2.293909 6.628201 7.307338 5.869373 0.970142 0.000000 4.519103 4.689706 3.521627 5.766419 4.732761 5.624422 4.085614 7.808086 4.352690 3.509469 3.922074 6.962273 6.932849 2.531710 7.387773 7.080386 6.305427 4.935003 5.313435 3.562910 3.881579 2.587212 8.090332 8.792682 7.372112 0.965286 1.550095 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:-.5274,-1.4838,.0459;-.3227,-.7495,1.2351;.478,-2.4545,-.0964;-1.7951,-2.0928,.0978;-.4929,-.5903,-1.1424;-1.1766,.198,-1.1023;.4325,-.2062,-1.3874;-.9781,4.1016,.0483;2.008,1.8136,.7602;1.7866,.3772,-1.7597;1.8362,1.2103,-1.2435;-2.1622,1.2935,-1.0149;-1.7327,2.0134,-.4923;2.4103,-.2282,-1.3069;-2.8566,.9082,-.4367;-.848,3.2156,.4077;.1087,3.0233,.2872;1.7861,2.479,.0634;2.479,3.15,.1013;2.2306,.4077,1.783;1.3265,.0551,1.774;2.711,-.2034,1.191;-3.8908,-.1736,.5901;-4.6957,-.431,.1231;-3.3043,-.9437,.52;3.1466,-1.429,-.1547;2.4213,-2.0717,-.108;3.9578,-1.9403,-.2659; 0.6250764 0.4912923 0.3459944 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= 1.72D-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 -936.558861767124 -936.558861767 1 9.335145465630e+02 -4.107133671211e+03 1.293813314561e+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 7.8538 157.87 0.0369 0.000 55 57 0.48406 55 58 0.13980 56 57 0.46345 -936.270239740 2 Singlet-A 7.8914 157.11 0.0231 0.000 53 58 0.10378 55 57 -0.45113 55 59 -0.11265 56 57 0.46609 56 59 0.15866 3 Singlet-A 8.0395 154.22 0.0493 0.000 51 58 -0.10646 52 57 -0.11289 52 58 0.15599 53 57 -0.38828 53 58 0.13220 54 57 0.45469 54 58 -0.16866 56 58 -0.11572 4 Singlet-A 8.0782 153.48 0.0388 0.000 51 58 0.13919 52 57 0.16438 53 57 0.43892 54 57 0.46944 5 Singlet-A 8.1232 152.63 0.0840 0.000 50 57 -0.13040 51 57 -0.15355 52 57 0.58813 53 57 -0.19887 53 58 -0.10439 54 58 0.10640 6 Singlet-A 8.1600 151.94 0.0484 0.000 50 57 0.26248 50 58 0.17287 51 57 0.53143 52 57 0.21584 53 57 -0.10465 53 58 0.14012 7 Singlet-A 8.2451 150.37 0.1104 0.000 50 57 0.55845 50 58 0.17384 51 57 -0.31859 8 Singlet-A 8.6198 143.84 0.0103 0.000 52 57 -0.12668 53 57 -0.17786 53 58 -0.12138 54 57 0.14117 54 58 0.24180 55 57 -0.10766 56 58 0.55916 9 Singlet-A 8.6335 143.61 0.0005 0.000 53 57 0.12185 55 58 0.62346 56 57 -0.12817 56 58 0.17053 10 Singlet-A 8.6945 142.60 0.0112 0.000 55 57 0.12992 55 59 -0.28966 56 57 -0.19315 56 59 0.53244 56 61 0.12580 11 Singlet-A 8.7322 141.99 0.0107 0.000 52 57 -0.10698 54 57 0.11218 54 58 0.56767 55 58 0.19963 56 58 -0.29559 12 Singlet-A 8.7549 141.62 0.0029 0.000 51 57 -0.21828 51 58 -0.16930 52 58 0.26150 53 57 0.12045 53 58 0.47987 54 58 0.18415 55 58 -0.13099 56 58 0.16809 13 Singlet-A 8.7922 141.02 0.0242 0.000 55 57 -0.10070 55 59 0.57430 56 59 0.33979 14 Singlet-A 8.8432 140.20 0.0044 0.000 51 58 0.33619 52 57 -0.10783 52 58 0.54584 53 58 -0.19384 15 Singlet-A 8.9100 139.15 0.0029 0.000 50 57 -0.20395 50 58 0.25019 50 59 -0.12154 51 58 0.45267 52 58 -0.19926 52 59 -0.11633 53 57 -0.10690 53 58 0.25931 16 Singlet-A 8.9364 138.74 0.0063 0.000 53 59 0.18193 54 59 0.64828 17 Singlet-A 8.9458 138.59 0.0413 0.000 50 57 0.14299 50 58 -0.15802 51 59 0.16297 52 59 -0.37505 53 57 -0.11980 53 59 0.43380 54 59 -0.11467 18 Singlet-A 8.9910 137.90 0.0018 0.000 50 57 -0.16116 50 58 0.50305 50 59 -0.13124 51 58 -0.28030 52 58 0.11280 52 59 -0.13608 53 58 -0.22481 53 59 0.10795 19 Singlet-A 9.0425 137.11 0.0021 0.000 49 57 0.13346 50 59 -0.10181 51 59 0.27776 52 59 0.50338 53 59 0.31288 20 Singlet-A 9.1041 136.18 0.0038 0.000 49 57 -0.14373 51 59 -0.23362 52 59 0.11840 53 59 0.21381 55 60 0.44913 56 60 0.34394 PT5309.600S Fri May 5 11:02:11 2023 -24.65675 -24.65604 -24.65439 -19.16197 -19.14207 -19.13346 -19.13209 -19.12890 -19.12574 -19.12500 -19.12395 -6.87454 -1.21294 -1.17010 -1.16722 -1.06256 -1.03395 -1.02603 -1.02442 -1.01666 -1.01308 -1.00496 -1.00205 -0.59752 -0.57936 -0.55624 -0.54610 -0.54412 -0.54238 -0.53513 -0.53308 -0.53005 -0.52383 -0.51146 -0.50513 -0.44142 -0.43866 -0.43424 -0.43122 -0.42270 -0.41368 -0.40736 -0.40444 -0.40197 -0.39816 -0.38370 -0.38227 -0.37713 -0.37119 -0.33854 -0.33467 -0.33145 -0.33082 -0.32850 -0.32321 -0.32271 -0.00346 0.01601 0.02429 0.03652 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4.23538 4.24847 4.38379 4.64592 4.65800 4.98921 4.99117 4.99350 5.00905 5.02187 5.04856 5.07380 5.10490 5.35239 5.39060 5.40594 5.41845 5.43683 5.44196 5.47989 5.56051 5.62426 5.62927 5.65397 5.66666 5.67558 5.70771 5.71535 5.79280 6.30803 6.32536 6.37135 6.40552 6.43428 6.45083 6.49442 6.62947 6.66753 14.54817 49.87121 49.88409 49.89064 49.90550 49.91949 49.93182 49.95494 49.97854 66.82358 66.84341 66.85336 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 0.942178 -0.411389 -0.410902 -0.406671 -0.910541 0.579402 0.586822 0.328364 0.410094 -0.761496 0.389076 -0.831354 0.448415 0.379218 0.410332 -0.754151 0.419952 -0.754351 0.344288 -0.651787 0.299059 0.358942 -0.664527 0.323222 0.331971 -0.697843 0.325304 0.378374 -0.00000 5.2980 3.0825 -2.2921 6.5440 -48.8004 -60.2077 -94.0066 -0.8271 1.3230 -1.6000 18.8712 7.4639 -26.3350 -0.8271 1.3230 -1.6000 20.1540 92.9994 3.5877 52.3860 -41.8594 -28.3993 -7.6840 -14.7707 -9.9801 3.3921 -1204.4561 -988.1959 -572.1826 -6.9332 33.5016 -15.7750 -41.4114 -13.8518 -2.0310 -371.7563 -513.3180 -334.3077 18.2230 1.0755 1.9272 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF33 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5588618 RMSD=2.388e-09 PG=C01 [X(B1F3H16O8)] 0 0.5539004986 -1.4019854024 -0.1494982372 0 0.2647677177 -0.6398234311 -1.3031214958 0 -0.4097458603 -2.4114066787 0.0113380877 0 1.8372181927 -1.9640776862 -0.2834094451 0 0.549355983 -0.5465735591 1.0670023911 0 1.2032735053 0.2662193242 1.0182614292 0 -0.3749235823 -0.2028595422 1.3695530267 0 0.8154799826 4.1933242768 0.0040552141 0 -2.1239721245 1.8239905309 -0.6319688296 0 -1.7272943271 0.3208743292 1.8267881168 0 -1.8310289016 1.1669131335 1.3404900352 0 2.1457276471 1.3979329703 0.9173018368 0 1.6663167267 2.1176708813 0.4397986087 0 -2.3523124541 -0.2921926036 1.3862041993 0 2.8226119096 1.0549628445 0.2934306695 0 0.6972741263 3.3145086653 -0.376616867 0 -0.2450323956 3.0850532301 -0.2151284513 0 -1.8897599345 2.4754510778 0.0738008534 0 -2.6059312924 3.1224991776 0.0916854857 0 -2.3504410328 0.4426874286 -1.6869001387 0 -1.4356705496 0.1220468145 -1.7338982114 0 -2.7795021963 -0.2026188755 -1.0917031291 0 3.8394317571 0.0417884256 -0.8172158611 0 4.6751191631 -0.201112563 -0.3990236768 0 3.2835027334 -0.7502550475 -0.7428275234 0 -3.1049985836 -1.4828723061 0.234136903 0 -2.361804652 -2.0978876587 0.1312055333 0 -3.8918575026 -2.0255238257 0.3688952054 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:.5539,-1.402,-.1495;.2648,-.6398,-1.3031;-.4097,-2.4114,.0113;1.8372,-1.9641,-.2834;.5494,-.5466,1.067;1.2033,.2662,1.0183;-.3749,-.2029,1.3696;.8155,4.1933,.0041;-2.124,1.824,-.632;-1.7273,.3209,1.8268;-1.831,1.1669,1.3405;2.1457,1.3979,.9173;1.6663,2.1177,.4398;-2.3523,-.2922,1.3862;2.8226,1.055,.2934;.6973,3.3145,-.3766;-.245,3.0851,-.2151;-1.8898,2.4755,.0738;-2.6059,3.1225,.0917;-2.3504,.4427,-1.6869;-1.4357,.122,-1.7339;-2.7795,-.2026,-1.0917;3.8394,.0418,-.8172;4.6751,-.2011,-.399;3.2835,-.7503,-.7428;-3.105,-1.4829,.2341;-2.3618,-2.0979,.1312;-3.8919,-2.0255,.3689; 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/ CONF33 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 56 943.2652400264 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) -0.0297543129 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.412563 0.000000 1.404783 2.306790 0.000000 1.407403 2.294790 2.309941 0.000000 1.487153 2.388969 2.347745 2.343399 0.000000 2.137348 2.662804 3.284114 2.659033 1.044326 0.000000 2.146656 2.782684 2.592998 3.275324 1.031489 1.683492 0.000000 5.603525 5.036994 6.717418 6.248214 4.864906 4.074451 4.754795 0.000000 4.220273 3.496699 4.614218 5.491993 3.956357 4.027465 3.342661 3.828661 0.000000 3.475313 3.832439 3.535131 4.730718 2.552034 3.040548 1.520614 4.978346 2.908986 0.000000 3.808831 3.826923 4.073213 5.088830 2.945686 3.181520 1.999341 4.236653 2.099562 0.981340 0.000000 3.392863 3.552568 4.675712 3.583295 2.520301 1.476207 3.020058 3.227660 4.562028 4.121592 4.005877 0.000000 3.738010 3.550477 5.000616 4.148844 2.956211 1.994217 3.227378 2.285199 3.949838 4.082746 3.734516 0.987860 0.000000 3.469308 3.768611 3.186674 4.809883 2.930235 3.617927 1.979476 5.662606 2.933154 0.980109 1.550102 4.827915 4.780429 0.000000 3.373401 3.458879 4.747992 3.227747 2.886351 1.941585 3.600610 3.736526 5.090821 4.857131 4.771293 0.982352 1.577273 5.457914 0.000000 4.724135 4.084387 5.844836 5.401077 4.124788 3.390249 4.070700 0.964987 3.200981 4.437947 3.735363 2.728645 1.742986 5.041410 3.173574 0.000000 4.558083 3.913864 5.503589 5.462065 3.932382 3.400686 3.652185 1.549514 2.300967 3.742621 2.935063 3.137596 2.240092 4.290767 3.713535 0.983194 0.000000 4.588666 4.030241 5.106439 5.807528 4.008537 3.916576 3.338720 3.205351 0.988619 2.782366 1.822148 4.261185 3.592721 3.097775 4.926710 2.756744 1.777702 0.000000 5.523918 4.933708 5.954309 6.764284 4.936515 4.850456 4.203374 3.586140 1.562717 3.410526 2.446284 5.121917 4.402609 3.660631 5.812443 3.341757 2.381046 0.965346 0.000000 3.768504 2.856297 3.846578 5.029791 4.119641 4.469667 3.696120 5.191306 1.752760 3.570596 3.155849 5.282982 4.843837 3.159750 5.572887 4.387798 3.685235 2.728447 3.226458 0.000000 2.965028 1.912460 3.242955 4.143384 3.497489 3.815651 3.295779 4.966232 2.141173 3.578137 3.271073 4.634993 4.281331 3.278241 4.807636 4.072282 3.536055 3.002080 3.702024 0.970476 0.000000 3.665761 3.082763 3.422161 5.007013 3.982413 4.531475 3.440898 5.783502 2.179041 3.146232 2.948013 5.554796 5.243524 2.516056 5.906250 4.996950 4.242724 3.053211 3.533687 0.977125 1.524371 0.000000 3.650349 3.671365 4.975960 2.883974 3.836802 3.220043 4.754219 5.201348 6.226777 6.169042 6.170553 2.777825 3.257576 6.580600 1.814933 4.558287 5.129017 6.288105 7.201360 6.263513 5.354760 6.629130 0.000000 4.299861 4.523390 5.559645 3.342917 4.392095 3.778996 5.350775 5.862624 7.098095 6.798353 6.872217 3.269171 3.890151 7.251216 2.342862 5.308799 5.919510 7.105293 8.018783 7.171583 6.263232 7.486734 0.965536 0.000000 2.868365 3.072277 4.119257 1.943237 3.285198 2.908953 4.259798 5.575657 5.989976 5.732219 5.845869 2.943684 3.498413 6.041938 2.131915 4.831666 5.238188 6.150992 7.097892 5.835727 4.900380 6.097676 0.970527 1.535042 0.000000 3.679845 3.798581 2.859406 4.992486 3.863241 4.715441 3.221942 6.902340 3.556388 2.772744 3.141398 6.027925 5.980941 1.819756 6.448309 6.151842 5.408067 4.143771 4.634523 2.822680 3.039010 1.871590 7.187144 7.910375 6.504163 0.000000 3.010716 3.328983 1.980706 4.221564 3.428870 4.368713 3.012031 7.049160 4.002515 3.021260 3.521792 5.758173 5.838829 2.199010 6.070005 6.237778 5.609238 4.597994 5.226241 3.124125 3.043755 2.293909 6.628201 7.307338 5.869373 0.970142 0.000000 4.519103 4.689706 3.521627 5.766419 4.732761 5.624422 4.085614 7.808086 4.352690 3.509469 3.922074 6.962273 6.932849 2.531710 7.387773 7.080386 6.305427 4.935003 5.313435 3.562910 3.881579 2.587212 8.090332 8.792682 7.372112 0.965286 1.550095 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:-.5274,-1.4838,.0459;-.3227,-.7495,1.2351;.478,-2.4545,-.0964;-1.7951,-2.0928,.0978;-.4929,-.5903,-1.1424;-1.1766,.198,-1.1023;.4325,-.2062,-1.3874;-.9781,4.1016,.0483;2.008,1.8136,.7602;1.7866,.3772,-1.7597;1.8362,1.2103,-1.2435;-2.1622,1.2935,-1.0149;-1.7327,2.0134,-.4923;2.4103,-.2282,-1.3069;-2.8566,.9082,-.4367;-.848,3.2156,.4077;.1087,3.0233,.2872;1.7861,2.479,.0634;2.479,3.15,.1013;2.2306,.4077,1.783;1.3265,.0551,1.774;2.711,-.2034,1.191;-3.8908,-.1736,.5901;-4.6957,-.431,.1231;-3.3043,-.9437,.52;3.1466,-1.429,-.1547;2.4213,-2.0717,-.108;3.9578,-1.9403,-.2659; 0.6250764 0.4912923 0.3459944 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= 4.05D-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 -936.565007638875 -936.602322067150 -0.037314428275 -936.602490407648 -0.000168340498 -936.602645553241 -0.000155145593 -936.602655249017 -0.000009695776 -936.602656127038 -0.000000878021 -936.602656160509 -0.000000033470 -936.602656171370 -0.000000010861 -936.602656171296 0.000000000074 -936.602656171348 -0.000000000051 -936.602656171 10 9.333958926077e+02 -4.107396765731e+03 1.294151268632e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.75506 5.76834 5.77616 5.79566 5.80005 5.82730 5.85381 5.89374 5.92326 5.94527 5.95134 6.10439 6.43202 6.47296 6.49759 6.51400 6.55496 6.61111 6.63849 6.64126 6.64605 6.65379 6.66208 6.70719 6.72619 6.74717 6.76977 6.78766 6.85623 6.89764 6.91706 6.93904 6.95206 6.95813 6.97503 6.98411 6.99702 7.00121 7.00703 7.01843 7.04169 7.04604 7.06205 7.09268 7.09512 7.11904 7.13987 7.15214 7.17740 7.22340 7.35775 7.36751 7.39488 7.44233 7.46070 7.64743 8.05361 8.06784 14.35324 14.35570 14.37794 14.38008 14.38633 14.39174 14.39826 14.40261 14.41835 14.43131 14.43515 14.43829 14.44508 14.44676 14.45649 14.45963 14.46253 14.47314 14.47677 14.48521 14.50101 14.50506 14.53197 14.58656 14.66220 14.67394 14.67439 14.68341 14.69373 14.70586 14.71269 14.77883 14.93075 15.03731 15.05332 15.06363 15.06889 15.07972 15.08264 15.09697 16.00521 19.32786 19.35114 19.35908 19.36498 19.38238 19.39419 19.40270 19.42988 19.44947 19.46743 19.52580 19.57812 19.58490 19.63059 19.64419 49.99865 50.00381 50.03367 50.03532 50.05595 50.05983 50.08231 50.13181 66.98850 67.06720 67.07041 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 1.282756 -0.476235 -0.436989 -0.482005 -1.261743 0.715092 0.722251 0.306594 0.475467 -0.841098 0.413808 -0.971470 0.522343 0.384666 0.459732 -0.815568 0.487204 -0.768200 0.298081 -0.732443 0.338740 0.367889 -0.698489 0.292903 0.385687 -0.658791 0.352351 0.337466 -0.00000 5.1882 3.1875 -2.2769 6.5009 -48.4958 -60.2403 -92.6999 -1.0410 1.1744 -1.4203 18.6495 6.9050 -25.5546 -1.0410 1.1744 -1.4203 20.6070 91.3685 3.1281 51.1485 -39.5767 -27.1788 -7.4551 -13.8234 -9.9430 3.2123 -1202.0327 -991.3650 -563.3638 -12.1220 32.3901 -15.3555 -41.0416 -13.3701 -1.6168 -373.6040 -506.2476 -332.4402 19.6219 0.4868 1.9329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-211 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF33water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6026562 RMSD=2.498e-09 Dipole=-2.0344321,1.153698,1.0351654 Quadrupole=13.8041033,5.1115589,-18.9156622,1.1443869,-0.7876996,1.7585214 PG=C01 [X(B1F3H16O8)] 0 0.5539004986 -1.4019854024 -0.1494982372 0 0.2647677177 -0.6398234311 -1.3031214958 0 -0.4097458603 -2.4114066787 0.0113380877 0 1.8372181927 -1.9640776862 -0.2834094451 0 0.549355983 -0.5465735591 1.0670023911 0 1.2032735053 0.2662193242 1.0182614292 0 -0.3749235823 -0.2028595422 1.3695530267 0 0.8154799826 4.1933242768 0.0040552141 0 -2.1239721245 1.8239905309 -0.6319688296 0 -1.7272943271 0.3208743292 1.8267881168 0 -1.8310289016 1.1669131335 1.3404900352 0 2.1457276471 1.3979329703 0.9173018368 0 1.6663167267 2.1176708813 0.4397986087 0 -2.3523124541 -0.2921926036 1.3862041993 0 2.8226119096 1.0549628445 0.2934306695 0 0.6972741263 3.3145086653 -0.376616867 0 -0.2450323956 3.0850532301 -0.2151284513 0 -1.8897599345 2.4754510778 0.0738008534 0 -2.6059312924 3.1224991776 0.0916854857 0 -2.3504410328 0.4426874286 -1.6869001387 0 -1.4356705496 0.1220468145 -1.7338982114 0 -2.7795021963 -0.2026188755 -1.0917031291 0 3.8394317571 0.0417884256 -0.8172158611 0 4.6751191631 -0.201112563 -0.3990236768 0 3.2835027334 -0.7502550475 -0.7428275234 0 -3.1049985836 -1.4828723061 0.234136903 0 -2.361804652 -2.0978876587 0.1312055333 0 -3.8918575026 -2.0255238257 0.3688952054