Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF54 water EM64L-G16RevC.01 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4879,.8931,.0784;-1.5601,.5396,.8863;-.6413,2.1821,-.4147;.7039,.7994,.7999;-.4736,-.0456,-1.0934;-.3613,-1.067,-.8925;.1569,.2166,-1.8648;2.7771,1.7624,-.7182;-2.1125,-3.1441,1.6095;-1.1182,-.5909,3.263;1.0923,.616,-2.9637;1.7268,1.2221,-2.5124;-.2175,-2.4882,-.7003;-.5767,-2.7627,.1885;.6006,1.1761,-3.5748;.724,-2.6907,-.6681;-1.1533,-3.2119,1.6524;-.8797,-2.4994,2.271;2.707,2.2583,-1.5413;2.1069,2.9805,-1.3241;-.3677,-1.1912,3.3235;.3184,-.7505,2.8113; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4237508/Gau-10467.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4237508/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF5 #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 6Agua-BF3 CONF54 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3883 1.3886 1.3963 1.5015 1.047 1.0302 1.4413 1.4974 0.9635 0.9626 0.9629 0.9867 0.9638 1.7255 0.9972 0.9635 1.6362 0.9824 1.7553 0.9637 0.963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 110.9613 109.9673 107.5975 109.8759 107.7117 110.6825 117.461 115.5354 109.046 103.2928 107.549 105.1337 110.7549 108.0111 105.333 106.9728 104.7439 105.4358 102.2998 103.7959 102.9005 101.5123 103.6856 103.2971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 8 1 1 1 10 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 183.2676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.6912 172.5531 179.95 177.9342 178.9546 180.198 179.5407 180.52 180.8114 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -60.4901 168.5252 179.8224 48.8378 59.6864 -71.2982 20.8061 -89.9029 -113.666 135.6249 28.3361 -87.3073 162.8257 47.1823 39.9677 -66.6041 151.2419 44.6701 71.7733 -39.374 -171.8392 77.0135 -22.3414 -129.342 89.9513 -17.0493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 658.6041708013 22 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= 292 RedAO= T EigKep= 2.61D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 43 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00098 0.00236 0.00452 0.00646 0.00884 0.01238 0.01698 0.01998 0.02146 0.02534 0.02620 0.02810 0.03200 0.03473 0.03786 0.04488 0.05114 0.05323 0.05728 0.06248 0.06894 0.07019 0.07322 0.08261 0.08971 0.09733 0.10003 0.10391 0.11142 0.11871 0.12218 0.12363 0.13123 0.14018 0.14454 0.15987 0.17937 0.18772 0.21719 0.25355 0.25627 0.33863 0.40191 0.41269 0.42279 0.46306 0.47994 0.49993 0.50911 0.51642 0.54643 0.54710 0.54801 0.54897 0.54983 0.55370 0.59653 0.79770 2.03532 -4.19611557e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.63110 2.63191 2.71102 2.81935 1.95197 1.93631 2.84267 2.90543 1.83506 1.82459 1.82493 1.86452 1.82593 3.34022 1.87477 1.82563 3.24058 1.86023 3.35728 1.82480 1.83624 1.95995 1.90292 1.89134 1.90020 1.89277 1.91647 2.01642 2.00565 1.90952 1.77405 1.92466 1.84583 1.89418 1.92489 1.84598 1.87313 1.83324 1.78896 1.68791 1.83364 1.96024 1.92671 1.83029 1.77719 3.17408 3.09444 2.91929 3.09276 3.07713 3.10936 3.10693 3.01515 3.12564 3.25213 -0.89617 3.13734 -3.02813 1.00538 1.18067 -1.06901 0.55952 -1.39009 -1.71675 2.61683 0.16089 -1.86480 2.47738 0.45169 -0.14748 -2.02986 1.82785 -0.05453 1.09519 -0.82267 -3.12689 1.23844 0.61486 -1.32323 2.55599 0.61789 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00014 -0.00003 -0.00002 0.00022 0.00016 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00010 -0.00003 0.00000 0.00021 0.00001 0.00009 0.00001 0.00000 0.00004 0.00001 -0.00002 0.00005 -0.00004 -0.00003 -0.00020 -0.00005 -0.00011 0.00019 0.00002 0.00004 0.00010 -0.00025 0.00004 -0.00002 0.00005 -0.00038 0.00005 -0.00005 0.00001 -0.00046 0.00001 -0.00007 -0.00006 0.00003 -0.00008 -0.00009 0.00025 0.00011 -0.00017 -0.00008 -0.00033 0.00010 -0.00005 0.00036 -0.00006 0.00035 -0.00007 0.00034 -0.00023 -0.00041 0.00023 0.00005 0.00016 0.00022 -0.00026 -0.00020 0.00013 0.00016 0.00025 0.00028 -0.00045 -0.00032 -0.00060 -0.00048 0.00039 0.00054 0.00028 0.00043 0.00005 0.00005 0.00000 -0.00015 0.00001 0.00003 -0.00010 -0.00019 0.00001 0.00000 -0.00000 0.00003 0.00001 -0.00011 0.00004 0.00000 -0.00027 -0.00000 -0.00003 0.00000 -0.00000 -0.00003 -0.00002 0.00002 -0.00005 0.00003 0.00005 0.00023 0.00005 0.00011 0.00001 -0.00022 -0.00002 -0.00011 -0.00001 -0.00004 0.00001 -0.00007 0.00015 -0.00018 0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00013 -0.00002 0.00008 -0.00001 -0.00019 -0.00003 0.00018 -0.00005 0.00038 -0.00024 0.00050 0.00007 0.00050 0.00007 0.00051 0.00008 -0.00016 -0.00003 -0.00065 -0.00053 -0.00042 -0.00033 0.00002 0.00011 -0.00005 -0.00002 -0.00029 -0.00025 0.00013 0.00015 -0.00006 -0.00004 0.00004 0.00008 0.00004 0.00008 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00012 -0.00003 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00006 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00003 -0.00000 -0.00000 0.00019 -0.00020 0.00002 -0.00001 -0.00026 0.00000 -0.00001 -0.00003 -0.00023 -0.00013 -0.00001 -0.00000 -0.00048 0.00001 -0.00006 0.00007 0.00001 0.00000 -0.00010 0.00006 0.00007 0.00001 -0.00013 0.00005 -0.00014 0.00045 0.00043 0.00044 0.00042 0.00044 0.00042 -0.00038 -0.00044 -0.00043 -0.00048 -0.00026 -0.00011 -0.00025 -0.00010 0.00008 0.00015 -0.00004 0.00003 -0.00032 -0.00018 -0.00066 -0.00052 0.00043 0.00061 0.00032 0.00051 2.63110 2.63192 2.71102 2.81934 1.95195 1.93632 2.84279 2.90540 1.83507 1.82460 1.82493 1.86452 1.82593 3.34021 1.87478 1.82563 3.24052 1.86023 3.35734 1.82481 1.83624 1.95996 1.90291 1.89134 1.90019 1.89277 1.91649 2.01645 2.00565 1.90952 1.77424 1.92446 1.84585 1.89417 1.92463 1.84598 1.87312 1.83321 1.78873 1.68778 1.83363 1.96024 1.92624 1.83030 1.77713 3.17415 3.09445 2.91929 3.09266 3.07719 3.10944 3.10694 3.01502 3.12569 3.25199 -0.89572 3.13777 -3.02769 1.00580 1.18111 -1.06859 0.55914 -1.39052 -1.71717 2.61635 0.16062 -1.86492 2.47713 0.45159 -0.14741 -2.02972 1.82781 -0.05450 1.09487 -0.82285 -3.12755 1.23792 0.61529 -1.32262 2.55631 0.61840 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.001119 0.000466 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.793352e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3923 1.3927 1.4346 1.4919 1.0329 1.0247 1.5043 1.5375 0.9711 0.9655 0.9657 0.9867 0.9662 1.7676 0.9921 0.9661 1.7148 0.9844 1.7766 0.9656 0.9717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 112.2971 109.0296 108.3657 108.8733 108.4478 109.8057 115.5324 114.9154 109.4075 101.6455 110.2749 105.7583 108.5287 110.2879 105.7668 107.3227 105.0369 102.5001 96.7101 105.0599 112.3137 110.3926 104.8677 101.8256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 13 17 5 5 11 13 6 7 12 14 18 6 7 12 14 13 11 19 17 21 13 11 19 17 10 8 1 1 1 10 8 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 181.8614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.2982 167.263 177.2023 176.3066 178.1534 178.0142 172.7554 179.0862 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -51.3467 179.7566 -173.4992 57.6041 67.6472 -61.2495 32.0584 -79.6461 -98.3624 149.9331 9.218 -106.8454 141.9435 25.8801 -8.45 -116.3026 104.7281 -3.1245 62.7499 -47.1354 -179.1574 70.9573 35.229 -75.8156 146.4473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0200873439 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4879,.8931,.0784;-1.5602,.5396,.8863;-.6413,2.1821,-.4147;.7039,.7994,.7999;-.4736,-.0456,-1.0934;-.3613,-1.067,-.8925;.1569,.2166,-1.8648;2.7771,1.7624,-.7182;-2.1125,-3.1441,1.6095;-1.1182,-.5909,3.263;1.0923,.616,-2.9637;1.7268,1.2221,-2.5124;-.2175,-2.4882,-.7003;-.5767,-2.7627,.1885;.6006,1.1761,-3.5748;.724,-2.6907,-.6681;-1.1532,-3.2119,1.6524;-.8797,-2.4994,2.271;2.707,2.2583,-1.5413;2.107,2.9805,-1.3241;-.3677,-1.1912,3.3235;.3184,-.7505,2.8113; 0.000000 1.388268 0.000000 1.388629 2.287983 0.000000 1.396323 2.280553 2.279572 0.000000 1.501533 2.332877 2.334858 2.384394 0.000000 2.191045 2.680032 3.295962 2.735422 1.046980 0.000000 2.156296 3.259018 2.569646 2.782018 1.030223 1.691595 0.000000 3.471457 4.783501 3.457439 2.744132 3.738586 4.229111 3.251115 0.000000 4.613262 3.794406 5.884760 4.913138 4.426331 3.693427 5.339999 7.307536 0.000000 3.569420 2.668680 4.630591 3.364510 4.437444 4.250608 5.345290 6.046624 3.200137 0.000000 3.439284 4.675917 3.457701 3.788036 2.527440 3.038950 1.497379 3.032295 6.732286 6.716737 0.000000 3.424332 4.777194 3.306081 3.492356 2.909071 3.496313 1.973608 2.148067 7.127024 6.688535 0.986694 0.000000 3.480288 3.672503 4.698168 3.729316 2.487229 1.441336 2.968551 5.199518 3.058836 4.485298 4.058894 4.564020 0.000000 3.658477 3.515512 4.981850 3.834369 3.006049 2.022474 3.691951 5.704944 2.126817 3.802866 4.912996 5.336635 0.997156 0.000000 3.822417 4.997520 3.541245 4.392058 2.967090 3.626436 2.010322 3.638786 7.273372 7.268508 0.963816 1.548890 4.728527 5.573349 0.000000 3.856087 4.250650 5.066784 3.786342 2.934548 1.965865 3.194717 4.903827 3.665885 4.822422 4.042223 4.440383 0.963517 1.559102 4.839006 0.000000 4.446420 3.850426 5.799143 4.501815 4.245793 3.421198 5.083510 6.768369 0.962577 3.076386 6.403429 6.730592 2.633364 1.636232 7.046552 3.029936 0.000000 4.058293 3.408187 5.402434 3.943877 4.183955 3.511233 5.055346 6.361637 1.540469 2.163989 6.402889 6.597335 3.044230 2.120870 7.062145 3.353643 0.982422 0.000000 3.833388 5.201521 3.533529 3.409099 3.952826 4.570859 3.282689 0.963538 7.895629 6.769895 2.706896 1.725522 5.638154 6.243807 3.121329 5.402524 7.417827 7.073458 0.000000 3.613547 4.928641 3.002848 3.352128 3.983709 4.760315 3.425523 1.516597 7.995010 6.648130 3.051023 2.156096 5.974817 6.517200 3.254314 5.874113 7.604849 7.202343 0.963737 0.000000 3.858647 3.218296 5.042638 3.388164 4.564291 4.217864 5.401464 5.911794 3.129767 0.962933 6.702731 6.653511 4.230270 3.513003 7.357159 4.401469 2.737221 1.755265 6.709660 6.717665 0.000000 3.289417 2.983130 4.464125 2.568420 4.046139 3.778989 4.777840 4.981718 3.617008 1.514386 5.984743 5.849537 3.954469 3.424789 6.676341 4.004381 3.093059 2.187655 5.805495 5.849842 0.962986 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3616,-.7508,-.6311;.811,-1.1306,-1.2699;-1.4664,-1.3464,-1.2253;-.3033,-1.0996,.7197;-.5037,.7356,-.7893;.2531,1.3383,-.3892;-1.4196,1.125,-.5231;-2.726,-.5962,1.9059;3.9152,.9771,-.7053;2.9099,-1.9322,.1702;-2.7559,1.6638,-.1155;-3.113,.9603,.4771;1.255,2.2364,.1276;2.1481,1.7935,.1514;-3.3245,1.6499,-.8936;1.0397,2.4253,1.0476;3.6112,1.063,.204;3.4333,.1421,.4962;-3.5541,-.3879,1.4596;-3.654,-1.099,.8168;3.0493,-1.4904,1.0143;2.161,-1.4048,1.3761; 1.1358940 0.5048796 0.4365461 -24.64301 -24.64253 -24.64206 -19.15048 -19.14155 -19.13904 -19.13691 -19.13479 -19.12826 -6.85811 -1.20455 -1.15915 -1.15684 -1.05544 -1.03650 -1.03319 -1.02543 -1.01708 -1.00812 -0.58661 -0.57479 -0.54525 -0.54367 -0.54106 -0.54077 -0.53609 -0.53064 -0.50644 -0.49751 -0.44327 -0.42984 -0.42489 -0.42169 -0.41091 -0.40643 -0.40321 -0.39778 -0.38880 -0.38296 -0.36958 -0.36053 -0.33985 -0.33467 -0.33410 -0.33140 -0.32681 -0.00808 0.01047 0.02716 0.03015 0.06811 0.06990 0.08255 0.09810 0.10615 0.11910 0.12552 0.13206 0.14109 0.14519 0.15453 0.15595 0.16043 0.16827 0.17220 0.17724 0.17944 0.19146 0.19281 0.20092 0.21206 0.21354 0.22477 0.23696 0.24622 0.25042 0.25717 0.26325 0.26610 0.27165 0.27778 0.29012 0.29377 0.29829 0.30208 0.31391 0.31466 0.32060 0.32709 0.34388 0.34530 0.36192 0.37088 0.38703 0.39403 0.39835 0.42469 0.44097 0.47217 0.48767 0.49288 0.50849 0.51031 0.51890 0.52314 0.54038 0.54437 0.55679 0.56677 0.57264 0.59440 0.60849 0.62143 0.63533 0.66026 0.67992 0.68883 0.75316 0.91370 0.92450 0.94049 0.94912 0.96043 0.96496 0.97251 0.98269 0.98995 1.00470 1.01545 1.02027 1.02580 1.05102 1.05655 1.08266 1.10045 1.10299 1.12975 1.17174 1.21340 1.22906 1.23926 1.26688 1.28152 1.29115 1.30436 1.31537 1.32352 1.33488 1.35237 1.36054 1.37156 1.38834 1.39238 1.39972 1.41443 1.41518 1.42575 1.44791 1.45968 1.46227 1.48073 1.50829 1.51420 1.54083 1.55286 1.57993 1.59668 1.62336 1.62945 1.65152 1.65517 1.66911 1.68497 1.69632 1.73538 1.77324 1.78480 1.82856 1.90632 1.95406 1.97489 1.98546 2.00851 2.01487 2.02704 2.04031 2.06844 2.08346 2.09714 2.14741 2.27384 2.30109 2.31162 2.35056 2.35831 2.37980 2.41626 2.42759 2.58421 2.60218 2.63446 2.63878 2.65802 2.67148 2.67939 2.74303 2.79378 2.80591 2.83569 2.88850 3.07405 3.08004 3.10386 3.11463 3.12587 3.13148 3.13679 3.15563 3.17086 3.22315 3.23721 3.27632 3.30261 3.30681 3.31726 3.32298 3.33304 3.47472 3.58356 3.64691 3.69427 3.69783 3.72330 3.77922 3.80254 3.80699 3.80763 3.81867 3.83282 3.84070 3.86833 3.87533 3.89373 3.89640 3.90154 3.92898 3.93599 3.96930 3.98223 4.10422 4.26331 4.28353 4.40061 4.64961 4.66228 4.97760 4.99398 4.99673 5.00241 5.01788 5.08763 5.34599 5.37231 5.37959 5.39525 5.41639 5.58958 5.59182 5.60406 5.65471 5.67008 5.67954 5.84647 6.30062 6.32600 6.35472 6.37979 6.42828 6.44700 6.47557 6.58352 6.61576 14.56967 49.87070 49.88618 49.89811 49.90364 49.93604 49.95917 66.83409 66.83922 66.85288 1-A. -1.5355 1.2586 1.1684 2.3037 -58.1090 -66.7885 -62.9641 -1.0943 -2.9867 -2.3557 4.5115 -4.1679 -0.3436 -1.0943 -2.9867 -2.3557 -42.5526 -21.4266 8.8247 -7.1134 -12.2636 -75.7108 3.0720 13.6596 6.3220 18.1803 -2043.9090 -739.1561 -338.8913 -0.5322 -36.6321 -1.8882 21.8392 6.2862 -2.0536 -461.4675 -421.7684 -166.9128 -35.5326 -10.0789 8.4561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.9638,.7612,-.199;-1.9927,.1936,.5477;-1.3,2.0203,-.6904;.2025,.8819,.6276;-.6729,-.1348,-1.3559;-.5122,-1.1276,-1.1207;.072,.1925,-1.9787;1.8355,1.5391,-.109;-1.9683,-2.7128,1.8356;-.0042,-.4496,3.5862;1.248,.6682,-2.8474;1.8194,1.1176,-2.1803;-.3305,-2.5902,-.8196;-.5738,-2.7494,.1289;.9572,1.3619,-3.4538;.601,-2.8347,-.8962;-1.0337,-2.946,1.7692;-.5547,-2.2102,2.2144;2.596,1.6812,-.6959;2.7377,2.6364,-.6961;.4335,-.8708,2.8354;.3682,-.2237,2.1135; 0.000000 1.392316 0.000000 1.392746 2.312951 0.000000 1.434609 2.301997 2.300106 0.000000 1.491934 2.339532 2.341081 2.394660 0.000000 2.149720 2.592471 3.273458 2.757855 1.032937 0.000000 2.136306 3.262818 2.623644 2.699140 1.024651 1.679359 0.000000 2.906766 4.110601 3.225061 1.908183 3.263286 3.694205 2.901621 0.000000 4.149477 3.179066 5.406491 4.369667 4.302406 3.656922 5.210881 6.027404 0.000000 4.088369 3.687873 5.105726 3.250963 4.997072 4.782530 5.602338 4.581842 3.470507 0.000000 3.451776 4.717454 3.601898 3.635185 2.561103 3.050407 1.537487 2.933062 6.611140 6.648938 0.000000 3.434904 4.777861 3.572887 3.248724 2.908542 3.405923 1.987407 2.113857 6.719133 6.247681 0.986660 0.000000 3.466772 3.518792 4.713162 3.799222 2.536576 1.504277 3.041204 4.716751 3.122169 4.909108 4.149795 4.496801 0.000000 3.547461 3.293899 4.893793 3.746739 3.008506 2.048309 3.676149 4.924741 2.204296 4.191219 4.884437 5.100375 0.992085 0.000000 3.826830 5.106768 3.628368 4.178264 3.049345 3.714923 2.080160 3.462780 7.289777 7.332608 0.966239 1.557222 4.921059 5.664224 0.000000 3.983195 4.240620 5.218050 4.036627 3.020630 2.050357 3.258175 4.612409 3.752256 5.113387 4.061564 4.330621 0.966082 1.561539 4.927525 0.000000 4.197887 3.502621 5.548377 4.181410 4.218951 3.453964 5.011934 5.645876 0.965532 3.254721 6.291389 6.344395 2.706098 1.714839 7.057038 3.128758 0.000000 3.849894 3.259455 5.185632 3.557050 4.131454 3.506688 4.873210 5.016828 1.547401 2.298815 6.095660 6.002006 3.065916 2.154166 6.868403 3.376628 0.984389 0.000000 3.710149 4.981542 3.910710 2.849430 3.797268 4.210856 3.198830 0.971070 6.822699 5.443987 2.733578 1.767569 5.179250 5.509877 3.223937 4.941059 6.376703 5.791361 0.000000 4.179009 5.467276 4.084389 3.355231 4.443745 4.991023 3.837139 1.537116 7.561122 5.948029 3.274314 2.313624 6.061877 6.376054 3.521245 5.876985 7.173858 6.542223 0.965641 0.000000 3.718095 3.500505 4.878035 2.828433 4.397012 4.075739 4.943438 4.054961 3.187725 0.965712 5.943632 5.570633 4.110872 3.445184 6.694335 4.220212 2.756089 1.776595 4.864073 5.484665 0.000000 2.844671 2.863521 3.959832 1.859523 3.623381 3.471665 4.124009 3.193749 3.425211 1.535690 5.116688 4.726733 3.832949 3.347423 5.818626 3.991250 3.081318 2.192724 4.060126 4.657137 0.971694 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3479,-.2709,-1.1238;.8852,-.297,-1.7698;-1.3955,-.625,-1.9704;-.3159,-1.1842,-.0179;-.5895,1.1152,-.6278;.1762,1.5288,-.0714;-1.4784,1.2489,-.1359;-1.8195,-1.3309,1.1478;3.6719,.5391,-.4884;2.5618,-2.5596,.6114;-2.7803,1.3985,.668;-2.8603,.508,1.0852;1.2947,2.1824,.6933;2.0995,1.606,.6289;-3.5356,1.4772,.0706;1.0771,2.2255,1.6336;3.4521,.5668,.4513;3.0687,-.3178,.6501;-2.5656,-1.1115,1.7293;-3.2631,-1.7344,1.4885;2.2073,-1.8053,1.0991;1.3285,-1.6503,.7145; 0.9783157 0.5579617 0.5438052 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.29D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 -6.04131630e-01 4.95152664e-01 4.59667226e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000463568 -0.005475932 -0.005940566 -0.007903447 -0.003362175 0.006283744 -0.000853098 0.009046694 -0.004408634 0.008393644 -0.002196127 0.004938263 -0.000153283 -0.000482439 -0.001498984 -0.000457303 0.004486995 0.000141840 -0.002025424 -0.000165065 0.003483692 0.000827219 -0.002237217 0.003363464 -0.003431189 -0.000536322 -0.000116735 -0.003232896 0.002673296 0.000062540 0.001327951 -0.001614748 -0.001747974 0.000955499 0.001217461 0.000414511 -0.000720317 -0.002430873 -0.001042123 0.000052685 -0.000087249 -0.000152262 -0.001224838 0.000907869 -0.002504147 0.002751109 -0.001051221 -0.000458124 0.000733677 -0.002179534 0.000148361 0.000721000 0.001124816 0.001768929 0.001557377 -0.000281045 -0.002099239 -0.001718582 0.003064954 0.000135558 0.000378003 -0.002745249 0.001934989 0.003558646 0.002323110 -0.002707103 0.009046694 0.002932468 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.588838243594 -783.588843641624 -0.000005398030 -783.588843669073 -0.000000027449 -783.588843693279 -0.000000024207 -783.588843694799 -0.000000001520 -783.588843694825 -0.000000000026 -783.588843695 6 7.810562837558e+02 -3.199520739271e+03 9.645548422340e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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) PT34952.900S Wed Oct 12 18:34:44 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.920894 -0.412449 -0.417185 -0.409597 -0.940031 0.606923 0.577437 0.303780 0.316468 0.301261 -0.764892 0.445804 -0.793014 0.486071 0.330145 0.328524 -0.753119 0.436049 -0.580899 0.301077 -0.587809 0.304559 -0.00000 -24.66134 -24.65136 -24.65100 -19.16668 -19.13820 -19.13627 -19.13529 -19.13302 -19.12646 -6.87397 -1.21228 -1.16900 -1.16660 -1.06703 -1.03118 -1.02735 -1.02101 -1.01581 -1.00667 -0.59765 -0.58620 -0.55192 -0.54780 -0.54168 -0.54105 -0.53360 -0.52805 -0.51367 -0.50236 -0.44464 -0.43504 -0.42890 -0.42372 -0.41198 -0.40842 -0.40496 -0.40144 -0.39322 -0.38699 -0.38026 -0.37363 -0.34167 -0.33629 -0.33032 -0.32978 -0.32516 -0.00646 0.01572 0.02804 0.02929 0.07154 0.07271 0.08099 0.09205 0.11281 0.11465 0.12625 0.13400 0.14308 0.14653 0.15440 0.16108 0.16376 0.17471 0.17585 0.18225 0.18911 0.18998 0.19205 0.20305 0.21519 0.21939 0.22582 0.23059 0.24030 0.25138 0.25453 0.26043 0.26796 0.26886 0.27987 0.28402 0.28775 0.29572 0.29939 0.30076 0.30884 0.31401 0.32061 0.34002 0.34805 0.35658 0.37454 0.38550 0.40164 0.41173 0.42098 0.43187 0.45527 0.48200 0.49600 0.50338 0.50893 0.52361 0.52688 0.54064 0.54125 0.56225 0.56785 0.57893 0.59504 0.61774 0.62294 0.64278 0.66273 0.67626 0.68182 0.75864 0.92260 0.92735 0.95569 0.96256 0.97028 0.97928 0.98312 0.99506 1.00040 1.01192 1.01967 1.02156 1.04757 1.07331 1.08610 1.09505 1.10402 1.11122 1.12528 1.16458 1.21777 1.23093 1.24077 1.25109 1.27599 1.28263 1.29047 1.31410 1.32793 1.33325 1.34565 1.35145 1.37742 1.38517 1.38674 1.39476 1.39712 1.40959 1.42435 1.43068 1.44824 1.46045 1.46785 1.48386 1.51416 1.52246 1.54775 1.56207 1.59171 1.61823 1.62867 1.64089 1.64606 1.66661 1.68013 1.71645 1.74368 1.75357 1.77210 1.80812 1.87891 1.94468 1.97792 2.00928 2.01363 2.02472 2.03322 2.03524 2.04829 2.10336 2.18662 2.22777 2.26695 2.28566 2.31684 2.34795 2.36176 2.37641 2.40242 2.44623 2.58645 2.59570 2.60544 2.63600 2.65521 2.68859 2.70104 2.73758 2.74798 2.78710 2.82430 2.87792 3.07614 3.08928 3.09166 3.10610 3.11074 3.12100 3.14500 3.15789 3.17747 3.20918 3.22531 3.25892 3.29131 3.29614 3.30924 3.32553 3.33276 3.45889 3.60864 3.66554 3.68703 3.69983 3.72603 3.77155 3.77934 3.79790 3.79909 3.81328 3.82664 3.84357 3.87607 3.88199 3.88595 3.88932 3.91254 3.91718 3.92584 3.94445 3.96942 4.07973 4.23489 4.25417 4.37862 4.62996 4.65325 4.97450 4.99425 5.00019 5.00610 5.01457 5.07565 5.34280 5.37111 5.37623 5.40008 5.40934 5.54183 5.61223 5.63367 5.64913 5.65486 5.67090 5.77994 6.30875 6.32546 6.35321 6.37279 6.41114 6.44446 6.54666 6.60809 6.65581 14.53733 49.86492 49.87537 49.88688 49.90447 49.92592 49.95044 66.82445 66.83244 66.84822 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 B F F F O H H H H H O H O H H H O H O H O H 0.917578 -0.390834 -0.394357 -0.429380 -0.883416 0.588351 0.583290 0.320850 0.306244 0.322346 -0.748424 0.433802 -0.761868 0.451281 0.330741 0.326418 -0.719734 0.420723 -0.651775 0.322579 -0.682853 0.338439 -0.00000 -1.19008246e+00 -5.53709476e-01 6.28015886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0249 -1.4074 1.5963 3.6985 -46.7015 -57.5054 -75.8207 -3.7674 -6.0451 0.4106 13.3077 2.5038 -15.8115 -3.7674 -6.0451 0.4106 -88.9682 -44.5608 1.8128 -3.0464 -31.1805 -31.5346 12.1044 19.2317 1.8343 16.1807 -1262.9516 -620.7043 -617.4822 -47.4872 -131.6321 -39.5802 3.8084 13.6631 36.7573 -281.6128 -398.8702 -200.0401 -53.4715 -5.9209 23.3546 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5888437 9.154E-9 1.64E-5 -6.0450756,-1.0923872,7.1374628,7.8257613,-6.2615835,-1.7668708 C01 [X(B1F3H12O6)] 1.1015883 0.9082539 -0.2808427 0.000023258 -0.000009447 -0.000011732 0.000004371 0.000015618 0.000029724 0.000006927 0.000015668 0.000027441 0.000005872 0.000003646 -0.000001584 -0.000002132 0.000003372 0.000025151 -0.000022805 0.000013696 0.000006551 -0.000018805 0.000007737 0.000003227 0.000004487 -0.000017012 -0.000026517 0.000009210 0.000019322 0.000020384 0.000028727 -0.000009631 -0.000004663 -0.000028257 -0.000018940 -0.000015857 -0.000014620 0.000000989 -0.000004508 -0.000031883 -0.000004787 -0.000004138 -0.000015199 0.000008855 0.000006467 -0.000032034 0.000005193 -0.000006189 -0.000026739 0.000001110 -0.000005971 0.000007284 -0.000002077 0.000009297 0.000004909 0.000000145 0.000006768 0.000012292 -0.000010096 -0.000016259 0.000015966 -0.000018903 -0.000030965 0.000047577 -0.000005286 -0.000010491 0.000021596 0.000000827 0.000003866 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.9638,.7613,-.199;-1.9927,.1936,.5477;-1.3,2.0203,-.6904;.2025,.8819,.6276;-.6729,-.1348,-1.3559;-.5122,-1.1276,-1.1207;.072,.1925,-1.9787;1.8355,1.5391,-.109;-1.9683,-2.7128,1.8356;-.0042,-.4496,3.5862;1.248,.6682,-2.8474;1.8194,1.1176,-2.1803;-.3305,-2.5902,-.8196;-.5738,-2.7494,.1289;.9572,1.3619,-3.4538;.601,-2.8347,-.8962;-1.0337,-2.946,1.7692;-.5547,-2.2102,2.2144;2.596,1.6812,-.6959;2.7377,2.6364,-.6961;.4335,-.8708,2.8354;.3682,-.2237,2.1135; Gaussian 16 GINC-BELVIS27 LAMSABHI Optimization 6Agua-BF3 CONF54 water EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.9638,.7612,-.199;-1.9927,.1936,.5477;-1.3,2.0203,-.6904;.2025,.8819,.6276;-.6729,-.1348,-1.3559;-.5122,-1.1276,-1.1207;.072,.1925,-1.9787;1.8355,1.5391,-.109;-1.9683,-2.7128,1.8356;-.0042,-.4496,3.5862;1.248,.6682,-2.8474;1.8194,1.1176,-2.1803;-.3305,-2.5902,-.8196;-.5738,-2.7494,.1289;.9572,1.3619,-3.4538;.601,-2.8347,-.8962;-1.0337,-2.946,1.7692;-.5547,-2.2102,2.2144;2.596,1.6812,-.6959;2.7377,2.6364,-.6961;.4335,-.8708,2.8354;.3682,-.2237,2.1135; Optimization 6Agua-BF3 CONF54 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF54/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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3923 1.3927 1.4346 1.4919 1.0329 1.0247 1.5043 1.5375 0.9711 0.9655 0.9657 0.9867 0.9662 1.7676 0.9921 0.9661 1.7148 0.9844 1.7766 0.9656 0.9717 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 112.2971 109.0296 108.3657 108.8733 108.4478 109.8057 115.5324 114.9154 109.4075 101.6455 110.2749 105.7583 108.5287 110.2879 105.7668 107.3227 105.0369 102.5001 96.7101 105.0599 112.3137 110.3926 104.8677 101.8256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 8 1 1 1 10 8 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.8614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.2982 167.263 177.2023 176.3066 178.1534 178.0142 172.7554 179.0862 186.3335 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -51.3467 179.7566 -173.4992 57.6041 67.6472 -61.2495 32.0584 -79.6461 -98.3624 149.9331 9.218 -106.8454 141.9435 25.8801 -8.45 -116.3026 104.7281 -3.1245 62.7499 -47.1354 -179.1574 70.9573 35.229 -75.8156 146.4473 35.4026 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00078 0.00133 0.00319 0.00436 0.00599 0.00717 0.00740 0.00946 0.00992 0.01064 0.01102 0.01259 0.01322 0.01420 0.01688 0.02032 0.02110 0.02213 0.02259 0.02355 0.02505 0.03123 0.03251 0.03408 0.03586 0.04006 0.04431 0.05240 0.06051 0.07055 0.07356 0.07555 0.08146 0.08368 0.09094 0.09447 0.11239 0.11812 0.14362 0.18517 0.19303 0.26194 0.29683 0.33029 0.34444 0.35292 0.39651 0.43397 0.45306 0.46104 0.49011 0.49811 0.52404 0.52420 0.52450 0.52529 0.52569 0.73048 1.51834 Angle between quadratic step and forces= 67.92 degrees. 1 2 3 0.00253642 0.00000390 0.00000000 0.00000195 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.63110 2.63191 2.71102 2.81935 1.95197 1.93631 2.84267 2.90543 1.83506 1.82459 1.82493 1.86452 1.82593 3.34022 1.87477 1.82563 3.24058 1.86023 3.35728 1.82480 1.83624 1.95995 1.90292 1.89134 1.90020 1.89277 1.91647 2.01642 2.00565 1.90952 1.77405 1.92466 1.84583 1.89418 1.92489 1.84598 1.87313 1.83324 1.78896 1.68791 1.83364 1.96024 1.92671 1.83029 1.77719 3.17408 3.09444 2.91929 3.09276 3.07713 3.10936 3.10693 3.01515 3.12564 3.25213 -0.89617 3.13734 -3.02813 1.00538 1.18067 -1.06901 0.55952 -1.39009 -1.71675 2.61683 0.16089 -1.86480 2.47738 0.45169 -0.14748 -2.02986 1.82785 -0.05453 1.09519 -0.82267 -3.12689 1.23844 0.61486 -1.32323 2.55599 0.61789 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00006 0.00000 -0.00019 -0.00004 0.00006 0.00009 -0.00042 0.00001 0.00002 -0.00000 0.00006 0.00002 -0.00031 0.00001 0.00001 -0.00001 0.00001 0.00020 -0.00000 0.00001 -0.00008 0.00002 0.00006 -0.00015 0.00009 0.00008 0.00042 0.00013 0.00035 0.00019 -0.00048 -0.00006 -0.00040 -0.00032 -0.00010 -0.00075 -0.00031 -0.00047 -0.00088 0.00006 -0.00030 -0.00285 -0.00009 0.00004 0.00026 0.00012 0.00030 -0.00026 -0.00014 -0.00007 0.00041 0.00007 0.00025 -0.00189 0.00246 0.00140 0.00247 0.00142 0.00256 0.00150 -0.00049 -0.00031 -0.00165 -0.00147 -0.00323 -0.00275 -0.00221 -0.00173 -0.00055 -0.00015 -0.00095 -0.00055 -0.00115 -0.00034 -0.00188 -0.00107 0.00238 0.00365 0.00122 0.00249 0.00003 0.00006 0.00000 -0.00019 -0.00004 0.00006 0.00009 -0.00042 0.00001 0.00002 -0.00000 0.00006 0.00002 -0.00031 0.00001 0.00001 -0.00001 0.00001 0.00020 -0.00000 0.00001 -0.00008 0.00002 0.00006 -0.00015 0.00009 0.00008 0.00042 0.00013 0.00035 0.00019 -0.00048 -0.00006 -0.00040 -0.00032 -0.00010 -0.00075 -0.00031 -0.00047 -0.00088 0.00006 -0.00030 -0.00285 -0.00009 0.00004 0.00026 0.00012 0.00030 -0.00026 -0.00014 -0.00007 0.00041 0.00007 0.00025 -0.00189 0.00246 0.00140 0.00247 0.00142 0.00256 0.00150 -0.00049 -0.00031 -0.00165 -0.00147 -0.00323 -0.00275 -0.00221 -0.00173 -0.00055 -0.00015 -0.00095 -0.00055 -0.00115 -0.00034 -0.00188 -0.00107 0.00238 0.00365 0.00122 0.00249 2.63113 2.63197 2.71102 2.81916 1.95193 1.93637 2.84277 2.90501 1.83506 1.82461 1.82493 1.86458 1.82595 3.33991 1.87478 1.82564 3.24057 1.86023 3.35748 1.82480 1.83624 1.95987 1.90294 1.89140 1.90005 1.89286 1.91655 2.01684 2.00578 1.90987 1.77424 1.92418 1.84577 1.89378 1.92456 1.84588 1.87239 1.83293 1.78850 1.68703 1.83370 1.95994 1.92386 1.83020 1.77723 3.17434 3.09456 2.91959 3.09250 3.07699 3.10929 3.10734 3.01522 3.12589 3.25025 -0.89371 3.13875 -3.02566 1.00680 1.18322 -1.06750 0.55903 -1.39039 -1.71840 2.61536 0.15766 -1.86755 2.47517 0.44996 -0.14803 -2.03002 1.82690 -0.05508 1.09404 -0.82301 -3.12877 1.23737 0.61724 -1.31958 2.55720 0.62038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.007384 0.002536 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.083254e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 670.3307540668 22 22 22 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) -0.0207315194 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.392316 0.000000 1.392746 2.312951 0.000000 1.434609 2.301997 2.300106 0.000000 1.491934 2.339532 2.341081 2.394660 0.000000 2.149720 2.592471 3.273458 2.757855 1.032937 0.000000 2.136306 3.262818 2.623644 2.699140 1.024651 1.679359 0.000000 2.906766 4.110601 3.225061 1.908183 3.263286 3.694205 2.901621 0.000000 4.149477 3.179066 5.406491 4.369667 4.302406 3.656922 5.210881 6.027404 0.000000 4.088369 3.687873 5.105726 3.250963 4.997072 4.782530 5.602338 4.581842 3.470507 0.000000 3.451776 4.717454 3.601898 3.635185 2.561103 3.050407 1.537487 2.933062 6.611140 6.648938 0.000000 3.434904 4.777861 3.572887 3.248724 2.908542 3.405923 1.987407 2.113857 6.719133 6.247681 0.986660 0.000000 3.466772 3.518792 4.713162 3.799222 2.536576 1.504277 3.041204 4.716751 3.122169 4.909108 4.149795 4.496801 0.000000 3.547461 3.293899 4.893793 3.746739 3.008506 2.048309 3.676149 4.924741 2.204296 4.191219 4.884437 5.100375 0.992085 0.000000 3.826830 5.106768 3.628368 4.178264 3.049345 3.714923 2.080160 3.462780 7.289777 7.332608 0.966239 1.557222 4.921059 5.664224 0.000000 3.983195 4.240620 5.218050 4.036627 3.020630 2.050357 3.258175 4.612409 3.752256 5.113387 4.061564 4.330621 0.966082 1.561539 4.927525 0.000000 4.197887 3.502621 5.548377 4.181410 4.218951 3.453964 5.011934 5.645876 0.965532 3.254721 6.291389 6.344395 2.706098 1.714839 7.057038 3.128758 0.000000 3.849894 3.259455 5.185632 3.557050 4.131454 3.506688 4.873210 5.016828 1.547401 2.298815 6.095660 6.002006 3.065916 2.154166 6.868403 3.376628 0.984389 0.000000 3.710149 4.981542 3.910710 2.849430 3.797268 4.210856 3.198830 0.971070 6.822699 5.443987 2.733578 1.767569 5.179250 5.509877 3.223937 4.941059 6.376703 5.791361 0.000000 4.179009 5.467276 4.084389 3.355231 4.443745 4.991023 3.837139 1.537116 7.561122 5.948029 3.274314 2.313624 6.061877 6.376054 3.521245 5.876985 7.173858 6.542223 0.965641 0.000000 3.718095 3.500505 4.878035 2.828433 4.397012 4.075739 4.943438 4.054961 3.187725 0.965712 5.943632 5.570633 4.110872 3.445184 6.694335 4.220212 2.756089 1.776595 4.864073 5.484665 0.000000 2.844671 2.863521 3.959832 1.859523 3.623381 3.471665 4.124009 3.193749 3.425211 1.535690 5.116688 4.726733 3.832949 3.347423 5.818626 3.991250 3.081318 2.192724 4.060126 4.657137 0.971694 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3479,-.2709,-1.1238;.8852,-.297,-1.7698;-1.3955,-.625,-1.9704;-.3159,-1.1842,-.0179;-.5895,1.1152,-.6278;.1762,1.5288,-.0714;-1.4784,1.2489,-.1359;-1.8195,-1.3309,1.1478;3.6719,.5391,-.4884;2.5618,-2.5596,.6114;-2.7803,1.3985,.668;-2.8603,.508,1.0852;1.2947,2.1824,.6933;2.0995,1.606,.6289;-3.5356,1.4772,.0706;1.0771,2.2255,1.6336;3.4521,.5668,.4513;3.0687,-.3178,.6501;-2.5656,-1.1115,1.7293;-3.2631,-1.7344,1.4885;2.2073,-1.8053,1.0991;1.3285,-1.6503,.7145; 0.9783157 0.5579617 0.5438052 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= 292 RedAO= T EigKep= 2.29D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588843694816 -783.588843695 1 7.810562861333e+02 -3.199520742148e+03 9.645548427334e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1887436800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.12D+01 9.55D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.76D+00 1.48D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.28D-02 2.49D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 9.38D-05 9.68D-04. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.92D-07 3.39D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 3.16D-10 1.68D-06. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 3.01D-13 4.58D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 3.81D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.945 -0.202 80.112 -1.165 -0.453 77.350 81.183 -0.143 74.810 -1.122 -0.145 73.950 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6423.200S Wed Oct 12 18:49:12 2022 -24.66134 -24.65136 -24.65100 -19.16668 -19.13820 -19.13627 -19.13529 -19.13302 -19.12646 -6.87397 -1.21228 -1.16900 -1.16660 -1.06703 -1.03118 -1.02735 -1.02101 -1.01581 -1.00667 -0.59765 -0.58620 -0.55192 -0.54780 -0.54168 -0.54105 -0.53360 -0.52805 -0.51367 -0.50236 -0.44464 -0.43504 -0.42890 -0.42372 -0.41198 -0.40842 -0.40496 -0.40144 -0.39322 -0.38699 -0.38026 -0.37363 -0.34167 -0.33629 -0.33032 -0.32978 -0.32516 -0.00646 0.01572 0.02804 0.02929 0.07154 0.07271 0.08099 0.09205 0.11281 0.11465 0.12625 0.13400 0.14308 0.14653 0.15440 0.16108 0.16376 0.17471 0.17585 0.18225 0.18911 0.18998 0.19205 0.20305 0.21519 0.21939 0.22582 0.23059 0.24030 0.25138 0.25453 0.26043 0.26796 0.26886 0.27987 0.28402 0.28775 0.29572 0.29939 0.30076 0.30884 0.31401 0.32061 0.34002 0.34805 0.35658 0.37454 0.38550 0.40164 0.41173 0.42098 0.43187 0.45527 0.48200 0.49600 0.50338 0.50893 0.52361 0.52688 0.54064 0.54125 0.56225 0.56785 0.57893 0.59504 0.61774 0.62294 0.64278 0.66273 0.67626 0.68182 0.75864 0.92260 0.92735 0.95569 0.96256 0.97028 0.97928 0.98312 0.99506 1.00040 1.01192 1.01967 1.02156 1.04757 1.07331 1.08610 1.09505 1.10402 1.11122 1.12528 1.16458 1.21777 1.23093 1.24077 1.25109 1.27599 1.28263 1.29047 1.31410 1.32793 1.33325 1.34565 1.35145 1.37742 1.38517 1.38674 1.39476 1.39712 1.40959 1.42435 1.43068 1.44824 1.46045 1.46785 1.48386 1.51416 1.52246 1.54775 1.56207 1.59171 1.61823 1.62867 1.64089 1.64606 1.66661 1.68013 1.71645 1.74368 1.75357 1.77210 1.80812 1.87891 1.94468 1.97792 2.00928 2.01363 2.02472 2.03322 2.03524 2.04829 2.10336 2.18662 2.22777 2.26695 2.28566 2.31684 2.34795 2.36176 2.37641 2.40242 2.44623 2.58645 2.59570 2.60544 2.63600 2.65521 2.68859 2.70104 2.73758 2.74798 2.78710 2.82430 2.87792 3.07614 3.08928 3.09166 3.10610 3.11074 3.12100 3.14500 3.15789 3.17747 3.20918 3.22531 3.25892 3.29131 3.29614 3.30924 3.32553 3.33276 3.45889 3.60864 3.66554 3.68703 3.69983 3.72603 3.77155 3.77934 3.79790 3.79909 3.81328 3.82664 3.84357 3.87607 3.88199 3.88595 3.88932 3.91254 3.91718 3.92584 3.94445 3.96942 4.07973 4.23489 4.25417 4.37862 4.62996 4.65325 4.97450 4.99425 5.00019 5.00610 5.01457 5.07565 5.34280 5.37111 5.37623 5.40008 5.40934 5.54183 5.61223 5.63367 5.64913 5.65486 5.67090 5.77994 6.30875 6.32546 6.35321 6.37279 6.41114 6.44446 6.54666 6.60809 6.65581 14.53733 49.86492 49.87537 49.88688 49.90447 49.92592 49.95044 66.82445 66.83244 66.84822 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 B F F F O H H H H H O H O H H H O H O H O H 0.917578 -0.390834 -0.394357 -0.429380 -0.883416 0.588351 0.583290 0.320850 0.306244 0.322346 -0.748424 0.433802 -0.761868 0.451281 0.330741 0.326418 -0.719734 0.420723 -0.651775 0.322579 -0.682853 0.338439 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.917578 -0.390834 -0.394357 -0.429380 0.288226 0.016118 0.015832 0.007232 -0.008347 -0.022069 -0.00000 -1.19008251e+00 -5.53709471e-01 6.28016055e-01 8.59445581e+01 -2.02293316e-01 8.01119972e+01 -1.16497043e+00 -4.53093545e-01 7.73497024e+01 -17.0689 -3.2348 -0.0008 0.0007 0.0012 17.7896 23.7298 31.7262 34.8774 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 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5888437 1.759E-9 1.639E-5 0.1590809 0.1782742 -783.4105695 -783.4096253 -783.4782614 -6.0450764,-1.0923869,7.1374633,7.825762,-6.2615834,-1.7668697 C01 [X(B1F3H12O6)] 1.1015884 0.9082538 -0.2808427 2.3379715 -0.0493798 0.0172007 -0.0606271 2.325592 0.0764049 -0.0193496 0.0838784 2.3630871 -0.997267 -0.1884959 0.2858623 -0.1969218 -0.6905659 0.1411654 0.3019812 0.1314595 -0.8097988 -0.6398429 0.1713584 -0.0636041 0.1914355 -1.1909106 0.2035645 -0.0545272 0.2000757 -0.6781808 -1.1675271 -0.0907034 -0.3220111 -0.0794532 -0.6752994 0.0453936 -0.3029129 0.0389219 -1.0132396 -1.0312748 0.0040191 0.3502428 -0.0115551 -1.6126492 -0.0032819 0.3658519 0.011102 -1.3086124 0.398922 -0.1590514 0.0792237 -0.1353624 1.7028011 -0.2767246 0.075757 -0.2943907 0.4111246 1.044909 0.3345022 -0.5570422 0.3349287 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0.1679315 0.2767421 0.7340363 0.1610625 0.1461314 0.158719 0.5098084 -0.9132701 -0.1451941 -0.1415631 -0.1327501 -0.6963441 -0.0027109 -0.1606009 -0.000485 -0.9910305 0.4117578 0.0461888 0.0357322 0.0104845 0.3153092 -0.0187385 0.0263797 -0.0529254 0.4014233 -0.8798157 -0.2111444 -0.1138602 -0.214009 -0.8488025 0.00129 -0.1046479 -0.0074874 -0.9037098 0.4158956 0.031099 0.0248706 0.0059546 0.430395 -0.1512926 0.0494878 -0.1655533 0.6370402 79.4315345|3.1145259|81.3652557|-1.9539098|-2.1850252|82.6094674 0.000023319 -0.000009425 -0.000011706 0.000004323 0.000015590 0.000029755 0.000006913 0.000015708 0.000027426 0.000005871 0.000003644 -0.000001582 -0.000002173 0.000003366 0.000025122 -0.000022795 0.000013632 0.000006563 -0.000018762 0.000007760 0.000003195 0.000004498 -0.000017013 -0.000026514 0.000009198 0.000019328 0.000020383 0.000028714 -0.000009625 -0.000004649 -0.000028267 -0.000018944 -0.000015856 -0.000014620 0.000000991 -0.000004503 -0.000031873 -0.000004769 -0.000004104 -0.000015189 0.000008855 0.000006422 -0.000032034 0.000005191 -0.000006187 -0.000026758 0.000001113 -0.000005967 0.000007294 -0.000002084 0.000009301 0.000004910 0.000000147 0.000006771 0.000012280 -0.000010098 -0.000016264 0.000015965 -0.000018900 -0.000030965 0.000047591 -0.000005302 -0.000010493 0.000021593 0.000000835 0.000003852 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.9638,.7613,-.199;-1.9927,.1936,.5477;-1.3,2.0203,-.6904;.2025,.8819,.6276;-.6729,-.1348,-1.3559;-.5122,-1.1276,-1.1207;.072,.1925,-1.9787;1.8355,1.5391,-.109;-1.9683,-2.7128,1.8356;-.0042,-.4496,3.5862;1.248,.6682,-2.8474;1.8194,1.1176,-2.1803;-.3305,-2.5902,-.8196;-.5738,-2.7494,.1289;.9572,1.3619,-3.4538;.601,-2.8347,-.8962;-1.0337,-2.946,1.7692;-.5547,-2.2102,2.2144;2.596,1.6812,-.6959;2.7377,2.6364,-.6961;.4335,-.8708,2.8354;.3682,-.2237,2.1135; Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.9638,.7612,-.199;-1.9927,.1936,.5477;-1.3,2.0203,-.6904;.2025,.8819,.6276;-.6729,-.1348,-1.3559;-.5122,-1.1276,-1.1207;.072,.1925,-1.9787;1.8355,1.5391,-.109;-1.9683,-2.7128,1.8356;-.0042,-.4496,3.5862;1.248,.6682,-2.8474;1.8194,1.1176,-2.1803;-.3305,-2.5902,-.8196;-.5738,-2.7494,.1289;.9572,1.3619,-3.4538;.601,-2.8347,-.8962;-1.0337,-2.946,1.7692;-.5547,-2.2102,2.2144;2.596,1.6812,-.6959;2.7377,2.6364,-.6961;.4335,-.8708,2.8354;.3682,-.2237,2.1135; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF54 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 670.3307540668 22 22 22 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) -0.0207315194 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392316 0.000000 1.392746 2.312951 0.000000 1.434609 2.301997 2.300106 0.000000 1.491934 2.339532 2.341081 2.394660 0.000000 2.149720 2.592471 3.273458 2.757855 1.032937 0.000000 2.136306 3.262818 2.623644 2.699140 1.024651 1.679359 0.000000 2.906766 4.110601 3.225061 1.908183 3.263286 3.694205 2.901621 0.000000 4.149477 3.179066 5.406491 4.369667 4.302406 3.656922 5.210881 6.027404 0.000000 4.088369 3.687873 5.105726 3.250963 4.997072 4.782530 5.602338 4.581842 3.470507 0.000000 3.451776 4.717454 3.601898 3.635185 2.561103 3.050407 1.537487 2.933062 6.611140 6.648938 0.000000 3.434904 4.777861 3.572887 3.248724 2.908542 3.405923 1.987407 2.113857 6.719133 6.247681 0.986660 0.000000 3.466772 3.518792 4.713162 3.799222 2.536576 1.504277 3.041204 4.716751 3.122169 4.909108 4.149795 4.496801 0.000000 3.547461 3.293899 4.893793 3.746739 3.008506 2.048309 3.676149 4.924741 2.204296 4.191219 4.884437 5.100375 0.992085 0.000000 3.826830 5.106768 3.628368 4.178264 3.049345 3.714923 2.080160 3.462780 7.289777 7.332608 0.966239 1.557222 4.921059 5.664224 0.000000 3.983195 4.240620 5.218050 4.036627 3.020630 2.050357 3.258175 4.612409 3.752256 5.113387 4.061564 4.330621 0.966082 1.561539 4.927525 0.000000 4.197887 3.502621 5.548377 4.181410 4.218951 3.453964 5.011934 5.645876 0.965532 3.254721 6.291389 6.344395 2.706098 1.714839 7.057038 3.128758 0.000000 3.849894 3.259455 5.185632 3.557050 4.131454 3.506688 4.873210 5.016828 1.547401 2.298815 6.095660 6.002006 3.065916 2.154166 6.868403 3.376628 0.984389 0.000000 3.710149 4.981542 3.910710 2.849430 3.797268 4.210856 3.198830 0.971070 6.822699 5.443987 2.733578 1.767569 5.179250 5.509877 3.223937 4.941059 6.376703 5.791361 0.000000 4.179009 5.467276 4.084389 3.355231 4.443745 4.991023 3.837139 1.537116 7.561122 5.948029 3.274314 2.313624 6.061877 6.376054 3.521245 5.876985 7.173858 6.542223 0.965641 0.000000 3.718095 3.500505 4.878035 2.828433 4.397012 4.075739 4.943438 4.054961 3.187725 0.965712 5.943632 5.570633 4.110872 3.445184 6.694335 4.220212 2.756089 1.776595 4.864073 5.484665 0.000000 2.844671 2.863521 3.959832 1.859523 3.623381 3.471665 4.124009 3.193749 3.425211 1.535690 5.116688 4.726733 3.832949 3.347423 5.818626 3.991250 3.081318 2.192724 4.060126 4.657137 0.971694 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3479,-.2709,-1.1238;.8852,-.297,-1.7698;-1.3955,-.625,-1.9704;-.3159,-1.1842,-.0179;-.5895,1.1152,-.6278;.1762,1.5288,-.0714;-1.4784,1.2489,-.1359;-1.8195,-1.3309,1.1478;3.6719,.5391,-.4884;2.5618,-2.5596,.6114;-2.7803,1.3985,.668;-2.8603,.508,1.0852;1.2947,2.1824,.6933;2.0995,1.606,.6289;-3.5356,1.4772,.0706;1.0771,2.2255,1.6336;3.4521,.5668,.4513;3.0687,-.3178,.6501;-2.5656,-1.1115,1.7293;-3.2631,-1.7344,1.4885;2.2073,-1.8053,1.0991;1.3285,-1.6503,.7145; 0.9783157 0.5579617 0.5438052 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= 292 RedAO= T EigKep= 2.29D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588843694856 -783.588843695 1 7.810562836538e+02 -3.199520742843e+03 9.645548459079e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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. PT158.500S Wed Oct 12 18:49:35 2022 -24.66134 -24.65136 -24.65100 -19.16668 -19.13820 -19.13627 -19.13529 -19.13302 -19.12646 -6.87397 -1.21228 -1.16900 -1.16660 -1.06703 -1.03118 -1.02735 -1.02101 -1.01581 -1.00667 -0.59765 -0.58620 -0.55192 -0.54780 -0.54168 -0.54105 -0.53360 -0.52805 -0.51367 -0.50236 -0.44464 -0.43504 -0.42890 -0.42372 -0.41198 -0.40842 -0.40496 -0.40144 -0.39322 -0.38699 -0.38026 -0.37363 -0.34167 -0.33629 -0.33032 -0.32978 -0.32516 -0.00646 0.01572 0.02804 0.02929 0.07154 0.07271 0.08099 0.09205 0.11281 0.11465 0.12625 0.13400 0.14308 0.14653 0.15440 0.16108 0.16376 0.17471 0.17585 0.18225 0.18911 0.18998 0.19205 0.20305 0.21519 0.21939 0.22582 0.23059 0.24030 0.25138 0.25453 0.26043 0.26796 0.26886 0.27987 0.28402 0.28775 0.29572 0.29939 0.30076 0.30884 0.31401 0.32061 0.34002 0.34805 0.35658 0.37454 0.38550 0.40164 0.41173 0.42098 0.43187 0.45527 0.48200 0.49600 0.50338 0.50893 0.52361 0.52688 0.54064 0.54125 0.56225 0.56785 0.57893 0.59504 0.61774 0.62294 0.64278 0.66273 0.67626 0.68182 0.75864 0.92260 0.92735 0.95569 0.96256 0.97028 0.97928 0.98312 0.99506 1.00040 1.01192 1.01967 1.02156 1.04757 1.07331 1.08610 1.09505 1.10402 1.11122 1.12528 1.16458 1.21777 1.23093 1.24077 1.25109 1.27599 1.28263 1.29047 1.31410 1.32793 1.33325 1.34565 1.35145 1.37742 1.38517 1.38674 1.39476 1.39712 1.40959 1.42435 1.43068 1.44824 1.46045 1.46785 1.48386 1.51416 1.52246 1.54775 1.56207 1.59171 1.61823 1.62867 1.64089 1.64606 1.66661 1.68013 1.71645 1.74368 1.75357 1.77210 1.80812 1.87891 1.94468 1.97792 2.00928 2.01363 2.02472 2.03322 2.03524 2.04829 2.10336 2.18662 2.22777 2.26695 2.28566 2.31684 2.34795 2.36176 2.37641 2.40242 2.44623 2.58645 2.59570 2.60544 2.63600 2.65521 2.68859 2.70104 2.73758 2.74798 2.78710 2.82430 2.87792 3.07614 3.08928 3.09166 3.10610 3.11074 3.12100 3.14500 3.15789 3.17747 3.20918 3.22531 3.25892 3.29131 3.29614 3.30924 3.32553 3.33276 3.45889 3.60864 3.66554 3.68703 3.69983 3.72603 3.77155 3.77934 3.79790 3.79909 3.81328 3.82664 3.84357 3.87607 3.88199 3.88595 3.88932 3.91254 3.91718 3.92584 3.94445 3.96942 4.07973 4.23489 4.25417 4.37862 4.62996 4.65325 4.97450 4.99425 5.00019 5.00610 5.01457 5.07565 5.34280 5.37111 5.37623 5.40008 5.40934 5.54183 5.61223 5.63367 5.64913 5.65486 5.67090 5.77994 6.30875 6.32546 6.35321 6.37279 6.41114 6.44446 6.54666 6.60809 6.65581 14.53733 49.86492 49.87537 49.88688 49.90447 49.92592 49.95044 66.82445 66.83244 66.84822 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 B F F F O H H H H H O H O H H H O H O H O H 0.917578 -0.390834 -0.394357 -0.429380 -0.883416 0.588351 0.583290 0.320850 0.306244 0.322346 -0.748424 0.433802 -0.761868 0.451281 0.330741 0.326419 -0.719734 0.420723 -0.651775 0.322579 -0.682853 0.338439 -0.00000 -3.0249 -1.4074 1.5963 3.6985 -46.7015 -57.5054 -75.8207 -3.7674 -6.0451 0.4106 13.3077 2.5038 -15.8115 -3.7674 -6.0451 0.4106 -88.9682 -44.5608 1.8128 -3.0464 -31.1805 -31.5346 12.1044 19.2317 1.8343 16.1807 -1262.9516 -620.7043 -617.4822 -47.4872 -131.6321 -39.5802 3.8084 13.6631 36.7573 -281.6128 -398.8702 -200.0401 -53.4715 -5.9209 23.3546 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Wavefunction 6Agua-BF3 CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5888437 RMSD=1.577e-09 Dipole=1.1015882,0.9082538,-0.2808426 Quadrupole=-6.0450755,-1.0923874,7.1374629,7.8257606,-6.2615828,-1.766872 PG=C01 [X(B1F3H12O6)] 0 -0.9637886588 0.7612502618 -0.1990381586 0 -1.9927182244 0.1935577671 0.5476694323 0 -1.2999899917 2.0203389614 -0.6903692301 0 0.2024944509 0.8819211158 0.6275961528 0 -0.6729126593 -0.1347593682 -1.3559409641 0 -0.5122334298 -1.1276392198 -1.1207161528 0 0.0720422692 0.1924613629 -1.9787393873 0 1.8355153439 1.5391114845 -0.1089535221 0 -1.9683357346 -2.7128112558 1.8356455666 0 -0.0041707733 -0.449591451 3.5861637035 0 1.248038954 0.6681696288 -2.8474170744 0 1.8194145983 1.1175843674 -2.1802926794 0 -0.3304514963 -2.5902140527 -0.8195842936 0 -0.5738266161 -2.7494275399 0.1289159568 0 0.9572172927 1.3619499569 -3.4538077053 0 0.6010262465 -2.8347434267 -0.8961922586 0 -1.0337348997 -2.9459593044 1.7692000638 0 -0.5546969746 -2.2102095097 2.2144152687 0 2.5959861866 1.6812355499 -0.6958626507 0 2.7376626564 2.6364272607 -0.6961116764 0 0.4335438622 -0.8708091711 2.8354430021 0 0.3681633996 -0.2237088691 2.1135173219 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.9638,.7612,-.199;-1.9927,.1936,.5477;-1.3,2.0203,-.6904;.2025,.8819,.6276;-.6729,-.1348,-1.3559;-.5122,-1.1276,-1.1207;.072,.1925,-1.9787;1.8355,1.5391,-.109;-1.9683,-2.7128,1.8356;-.0042,-.4496,3.5862;1.248,.6682,-2.8474;1.8194,1.1176,-2.1803;-.3305,-2.5902,-.8196;-.5738,-2.7494,.1289;.9572,1.3619,-3.4538;.601,-2.8347,-.8962;-1.0337,-2.946,1.7692;-.5547,-2.2102,2.2144;2.596,1.6812,-.6959;2.7377,2.6364,-.6961;.4335,-.8708,2.8354;.3682,-.2237,2.1135; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF54 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 670.3307540668 22 22 22 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) -0.0207315194 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392316 0.000000 1.392746 2.312951 0.000000 1.434609 2.301997 2.300106 0.000000 1.491934 2.339532 2.341081 2.394660 0.000000 2.149720 2.592471 3.273458 2.757855 1.032937 0.000000 2.136306 3.262818 2.623644 2.699140 1.024651 1.679359 0.000000 2.906766 4.110601 3.225061 1.908183 3.263286 3.694205 2.901621 0.000000 4.149477 3.179066 5.406491 4.369667 4.302406 3.656922 5.210881 6.027404 0.000000 4.088369 3.687873 5.105726 3.250963 4.997072 4.782530 5.602338 4.581842 3.470507 0.000000 3.451776 4.717454 3.601898 3.635185 2.561103 3.050407 1.537487 2.933062 6.611140 6.648938 0.000000 3.434904 4.777861 3.572887 3.248724 2.908542 3.405923 1.987407 2.113857 6.719133 6.247681 0.986660 0.000000 3.466772 3.518792 4.713162 3.799222 2.536576 1.504277 3.041204 4.716751 3.122169 4.909108 4.149795 4.496801 0.000000 3.547461 3.293899 4.893793 3.746739 3.008506 2.048309 3.676149 4.924741 2.204296 4.191219 4.884437 5.100375 0.992085 0.000000 3.826830 5.106768 3.628368 4.178264 3.049345 3.714923 2.080160 3.462780 7.289777 7.332608 0.966239 1.557222 4.921059 5.664224 0.000000 3.983195 4.240620 5.218050 4.036627 3.020630 2.050357 3.258175 4.612409 3.752256 5.113387 4.061564 4.330621 0.966082 1.561539 4.927525 0.000000 4.197887 3.502621 5.548377 4.181410 4.218951 3.453964 5.011934 5.645876 0.965532 3.254721 6.291389 6.344395 2.706098 1.714839 7.057038 3.128758 0.000000 3.849894 3.259455 5.185632 3.557050 4.131454 3.506688 4.873210 5.016828 1.547401 2.298815 6.095660 6.002006 3.065916 2.154166 6.868403 3.376628 0.984389 0.000000 3.710149 4.981542 3.910710 2.849430 3.797268 4.210856 3.198830 0.971070 6.822699 5.443987 2.733578 1.767569 5.179250 5.509877 3.223937 4.941059 6.376703 5.791361 0.000000 4.179009 5.467276 4.084389 3.355231 4.443745 4.991023 3.837139 1.537116 7.561122 5.948029 3.274314 2.313624 6.061877 6.376054 3.521245 5.876985 7.173858 6.542223 0.965641 0.000000 3.718095 3.500505 4.878035 2.828433 4.397012 4.075739 4.943438 4.054961 3.187725 0.965712 5.943632 5.570633 4.110872 3.445184 6.694335 4.220212 2.756089 1.776595 4.864073 5.484665 0.000000 2.844671 2.863521 3.959832 1.859523 3.623381 3.471665 4.124009 3.193749 3.425211 1.535690 5.116688 4.726733 3.832949 3.347423 5.818626 3.991250 3.081318 2.192724 4.060126 4.657137 0.971694 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3479,-.2709,-1.1238;.8852,-.297,-1.7698;-1.3955,-.625,-1.9704;-.3159,-1.1842,-.0179;-.5895,1.1152,-.6278;.1762,1.5288,-.0714;-1.4784,1.2489,-.1359;-1.8195,-1.3309,1.1478;3.6719,.5391,-.4884;2.5618,-2.5596,.6114;-2.7803,1.3985,.668;-2.8603,.508,1.0852;1.2947,2.1824,.6933;2.0995,1.606,.6289;-3.5356,1.4772,.0706;1.0771,2.2255,1.6336;3.4521,.5668,.4513;3.0687,-.3178,.6501;-2.5656,-1.1115,1.7293;-3.2631,-1.7344,1.4885;2.2073,-1.8053,1.0991;1.3285,-1.6503,.7145; 0.9783157 0.5579617 0.5438052 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= 292 RedAO= T EigKep= 2.29D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.588843694856 -783.588843695 1 7.810562836538e+02 -3.199520742843e+03 9.645548459079e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1887248410 LenY= 1887156765 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 7.8373 158.20 0.0431 0.000 45 47 -0.15413 46 47 0.63311 46 48 0.23993 -783.300828523 2 Singlet-A 7.9092 156.76 0.0032 0.000 44 47 -0.30953 44 48 0.16868 45 47 0.56007 45 48 0.13087 46 47 0.12720 3 Singlet-A 7.9301 156.35 0.1179 0.000 44 47 0.57591 44 48 -0.13800 45 47 0.30272 45 48 0.16775 4 Singlet-A 8.1262 152.57 0.0776 0.000 42 48 0.11704 43 47 0.66801 43 49 0.12861 5 Singlet-A 8.2575 150.15 0.0477 0.000 42 47 0.65399 42 48 -0.14831 43 48 0.14778 6 Singlet-A 8.5957 144.24 0.0086 0.000 46 47 -0.26568 46 48 0.63509 7 Singlet-A 8.7204 142.18 0.0279 0.000 44 47 0.23326 44 48 0.53254 45 48 -0.36368 8 Singlet-A 8.7236 142.12 0.0075 0.000 44 48 0.36486 45 47 -0.24043 45 48 0.51886 9 Singlet-A 8.8846 139.55 0.0043 0.000 41 47 0.19387 42 47 -0.19170 42 48 -0.10105 43 48 0.58959 46 49 -0.16776 10 Singlet-A 8.9363 138.74 0.0077 0.000 43 48 0.17493 45 48 -0.14141 46 49 0.62907 11 Singlet-A 8.9877 137.95 0.0077 0.000 42 47 0.12047 42 48 0.54380 43 47 -0.14548 43 48 0.17730 43 49 0.11996 44 49 0.18582 44 50 -0.11478 45 49 -0.16162 46 50 -0.12624 12 Singlet-A 9.0197 137.46 0.0166 0.000 42 48 0.15885 44 49 0.13013 45 48 0.10120 45 49 0.58067 45 50 -0.12144 46 49 0.13768 46 50 0.16545 13 Singlet-A 9.0624 136.81 0.0010 0.000 45 49 -0.21803 46 50 0.64080 14 Singlet-A 9.0842 136.48 0.0025 0.000 42 48 -0.29387 44 49 0.58198 44 50 -0.20413 15 Singlet-A 9.1200 135.95 0.0260 0.000 41 47 0.47951 43 48 -0.20410 43 49 0.39155 46 49 0.11081 46 50 0.13138 16 Singlet-A 9.1718 135.18 0.0123 0.000 41 47 -0.28817 43 49 0.21185 44 49 0.20938 44 50 0.53870 45 50 -0.10616 17 Singlet-A 9.1746 135.14 0.0023 0.000 43 49 0.10013 45 49 0.18019 45 50 0.65550 18 Singlet-A 9.1956 134.83 0.0087 0.000 41 47 -0.35118 42 48 -0.10920 43 49 0.43702 44 49 -0.17329 44 50 -0.32566 19 Singlet-A 9.2954 133.38 0.0015 0.000 42 49 0.17785 43 49 -0.10783 43 50 0.65158 20 Singlet-A 9.3116 133.15 0.0068 0.000 40 47 0.68522 PT5364.600S Wed Oct 12 19:00:51 2022 -24.66134 -24.65136 -24.65100 -19.16668 -19.13820 -19.13627 -19.13529 -19.13302 -19.12646 -6.87397 -1.21228 -1.16900 -1.16660 -1.06703 -1.03118 -1.02735 -1.02101 -1.01581 -1.00667 -0.59765 -0.58620 -0.55192 -0.54780 -0.54168 -0.54105 -0.53360 -0.52805 -0.51367 -0.50236 -0.44464 -0.43504 -0.42890 -0.42372 -0.41198 -0.40842 -0.40496 -0.40144 -0.39322 -0.38699 -0.38026 -0.37363 -0.34167 -0.33629 -0.33032 -0.32978 -0.32516 -0.00646 0.01572 0.02804 0.02929 0.07154 0.07271 0.08099 0.09205 0.11281 0.11465 0.12625 0.13400 0.14308 0.14653 0.15440 0.16108 0.16376 0.17471 0.17585 0.18225 0.18911 0.18998 0.19205 0.20305 0.21519 0.21939 0.22582 0.23059 0.24030 0.25138 0.25453 0.26043 0.26796 0.26886 0.27987 0.28402 0.28775 0.29572 0.29939 0.30076 0.30884 0.31401 0.32061 0.34002 0.34805 0.35658 0.37454 0.38550 0.40164 0.41173 0.42098 0.43187 0.45527 0.48200 0.49600 0.50338 0.50893 0.52361 0.52688 0.54064 0.54125 0.56225 0.56785 0.57893 0.59504 0.61774 0.62294 0.64278 0.66273 0.67626 0.68182 0.75864 0.92260 0.92735 0.95569 0.96256 0.97028 0.97928 0.98312 0.99506 1.00040 1.01192 1.01967 1.02156 1.04757 1.07331 1.08610 1.09505 1.10402 1.11122 1.12528 1.16458 1.21777 1.23093 1.24077 1.25109 1.27599 1.28263 1.29047 1.31410 1.32793 1.33325 1.34565 1.35145 1.37742 1.38517 1.38674 1.39476 1.39712 1.40959 1.42435 1.43068 1.44824 1.46045 1.46785 1.48386 1.51416 1.52246 1.54775 1.56207 1.59171 1.61823 1.62867 1.64089 1.64606 1.66661 1.68013 1.71645 1.74368 1.75357 1.77210 1.80812 1.87891 1.94468 1.97792 2.00928 2.01363 2.02472 2.03322 2.03524 2.04829 2.10336 2.18662 2.22777 2.26695 2.28566 2.31684 2.34795 2.36176 2.37641 2.40242 2.44623 2.58645 2.59570 2.60544 2.63600 2.65521 2.68859 2.70104 2.73758 2.74798 2.78710 2.82430 2.87792 3.07614 3.08928 3.09166 3.10610 3.11074 3.12100 3.14500 3.15789 3.17747 3.20918 3.22531 3.25892 3.29131 3.29614 3.30924 3.32553 3.33276 3.45889 3.60864 3.66554 3.68703 3.69983 3.72603 3.77155 3.77934 3.79790 3.79909 3.81328 3.82664 3.84357 3.87607 3.88199 3.88595 3.88932 3.91254 3.91718 3.92584 3.94445 3.96942 4.07973 4.23489 4.25417 4.37862 4.62996 4.65325 4.97450 4.99425 5.00019 5.00610 5.01457 5.07565 5.34280 5.37111 5.37623 5.40008 5.40934 5.54183 5.61223 5.63367 5.64913 5.65486 5.67090 5.77994 6.30875 6.32546 6.35321 6.37279 6.41114 6.44446 6.54666 6.60809 6.65581 14.53733 49.86492 49.87537 49.88688 49.90447 49.92592 49.95044 66.82445 66.83244 66.84822 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 B F F F O H H H H H O H O H H H O H O H O H 0.917578 -0.390834 -0.394357 -0.429380 -0.883416 0.588351 0.583290 0.320850 0.306244 0.322346 -0.748424 0.433802 -0.761868 0.451281 0.330741 0.326419 -0.719734 0.420723 -0.651775 0.322579 -0.682853 0.338439 -0.00000 -3.0249 -1.4074 1.5963 3.6985 -46.7015 -57.5054 -75.8207 -3.7674 -6.0451 0.4106 13.3077 2.5038 -15.8115 -3.7674 -6.0451 0.4106 -88.9682 -44.5608 1.8128 -3.0464 -31.1805 -31.5346 12.1044 19.2317 1.8343 16.1807 -1262.9516 -620.7043 -617.4822 -47.4872 -131.6321 -39.5802 3.8084 13.6631 36.7573 -281.6128 -398.8702 -200.0401 -53.4715 -5.9209 23.3546 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Electronic spectrum 6Agua-BF3 CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5888437 RMSD=1.577e-09 PG=C01 [X(B1F3H12O6)] 0 -0.9637886588 0.7612502618 -0.1990381586 0 -1.9927182244 0.1935577671 0.5476694323 0 -1.2999899917 2.0203389614 -0.6903692301 0 0.2024944509 0.8819211158 0.6275961528 0 -0.6729126593 -0.1347593682 -1.3559409641 0 -0.5122334298 -1.1276392198 -1.1207161528 0 0.0720422692 0.1924613629 -1.9787393873 0 1.8355153439 1.5391114845 -0.1089535221 0 -1.9683357346 -2.7128112558 1.8356455666 0 -0.0041707733 -0.449591451 3.5861637035 0 1.248038954 0.6681696288 -2.8474170744 0 1.8194145983 1.1175843674 -2.1802926794 0 -0.3304514963 -2.5902140527 -0.8195842936 0 -0.5738266161 -2.7494275399 0.1289159568 0 0.9572172927 1.3619499569 -3.4538077053 0 0.6010262465 -2.8347434267 -0.8961922586 0 -1.0337348997 -2.9459593044 1.7692000638 0 -0.5546969746 -2.2102095097 2.2144152687 0 2.5959861866 1.6812355499 -0.6958626507 0 2.7376626564 2.6364272607 -0.6961116764 0 0.4335438622 -0.8708091711 2.8354430021 0 0.3681633996 -0.2237088691 2.1135173219 Gaussian 16 12-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.9638,.7612,-.199;-1.9927,.1936,.5477;-1.3,2.0203,-.6904;.2025,.8819,.6276;-.6729,-.1348,-1.3559;-.5122,-1.1276,-1.1207;.072,.1925,-1.9787;1.8355,1.5391,-.109;-1.9683,-2.7128,1.8356;-.0042,-.4496,3.5862;1.248,.6682,-2.8474;1.8194,1.1176,-2.1803;-.3305,-2.5902,-.8196;-.5738,-2.7494,.1289;.9572,1.3619,-3.4538;.601,-2.8347,-.8962;-1.0337,-2.946,1.7692;-.5547,-2.2102,2.2144;2.596,1.6812,-.6959;2.7377,2.6364,-.6961;.4335,-.8708,2.8354;.3682,-.2237,2.1135; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #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 6Agua-BF3 CONF54 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 670.3307540668 22 22 22 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) -0.0207315194 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392316 0.000000 1.392746 2.312951 0.000000 1.434609 2.301997 2.300106 0.000000 1.491934 2.339532 2.341081 2.394660 0.000000 2.149720 2.592471 3.273458 2.757855 1.032937 0.000000 2.136306 3.262818 2.623644 2.699140 1.024651 1.679359 0.000000 2.906766 4.110601 3.225061 1.908183 3.263286 3.694205 2.901621 0.000000 4.149477 3.179066 5.406491 4.369667 4.302406 3.656922 5.210881 6.027404 0.000000 4.088369 3.687873 5.105726 3.250963 4.997072 4.782530 5.602338 4.581842 3.470507 0.000000 3.451776 4.717454 3.601898 3.635185 2.561103 3.050407 1.537487 2.933062 6.611140 6.648938 0.000000 3.434904 4.777861 3.572887 3.248724 2.908542 3.405923 1.987407 2.113857 6.719133 6.247681 0.986660 0.000000 3.466772 3.518792 4.713162 3.799222 2.536576 1.504277 3.041204 4.716751 3.122169 4.909108 4.149795 4.496801 0.000000 3.547461 3.293899 4.893793 3.746739 3.008506 2.048309 3.676149 4.924741 2.204296 4.191219 4.884437 5.100375 0.992085 0.000000 3.826830 5.106768 3.628368 4.178264 3.049345 3.714923 2.080160 3.462780 7.289777 7.332608 0.966239 1.557222 4.921059 5.664224 0.000000 3.983195 4.240620 5.218050 4.036627 3.020630 2.050357 3.258175 4.612409 3.752256 5.113387 4.061564 4.330621 0.966082 1.561539 4.927525 0.000000 4.197887 3.502621 5.548377 4.181410 4.218951 3.453964 5.011934 5.645876 0.965532 3.254721 6.291389 6.344395 2.706098 1.714839 7.057038 3.128758 0.000000 3.849894 3.259455 5.185632 3.557050 4.131454 3.506688 4.873210 5.016828 1.547401 2.298815 6.095660 6.002006 3.065916 2.154166 6.868403 3.376628 0.984389 0.000000 3.710149 4.981542 3.910710 2.849430 3.797268 4.210856 3.198830 0.971070 6.822699 5.443987 2.733578 1.767569 5.179250 5.509877 3.223937 4.941059 6.376703 5.791361 0.000000 4.179009 5.467276 4.084389 3.355231 4.443745 4.991023 3.837139 1.537116 7.561122 5.948029 3.274314 2.313624 6.061877 6.376054 3.521245 5.876985 7.173858 6.542223 0.965641 0.000000 3.718095 3.500505 4.878035 2.828433 4.397012 4.075739 4.943438 4.054961 3.187725 0.965712 5.943632 5.570633 4.110872 3.445184 6.694335 4.220212 2.756089 1.776595 4.864073 5.484665 0.000000 2.844671 2.863521 3.959832 1.859523 3.623381 3.471665 4.124009 3.193749 3.425211 1.535690 5.116688 4.726733 3.832949 3.347423 5.818626 3.991250 3.081318 2.192724 4.060126 4.657137 0.971694 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.3479,-.2709,-1.1238;.8852,-.297,-1.7698;-1.3955,-.625,-1.9704;-.3159,-1.1842,-.0179;-.5895,1.1152,-.6278;.1762,1.5288,-.0714;-1.4784,1.2489,-.1359;-1.8195,-1.3309,1.1478;3.6719,.5391,-.4884;2.5618,-2.5596,.6114;-2.7803,1.3985,.668;-2.8603,.508,1.0852;1.2947,2.1824,.6933;2.0995,1.606,.6289;-3.5356,1.4772,.0706;1.0771,2.2255,1.6336;3.4521,.5668,.4513;3.0687,-.3178,.6501;-2.5656,-1.1115,1.7293;-3.2631,-1.7344,1.4885;2.2073,-1.8053,1.0991;1.3285,-1.6503,.7145; 0.9783157 0.5579617 0.5438052 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= 498 RedAO= T EigKep= 4.77D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.593482866058 -783.627458673171 -0.033975807113 -783.627617147334 -0.000158474162 -783.627773543939 -0.000156396605 -783.627782923705 -0.000009379766 -783.627783733811 -0.000000810106 -783.627783765610 -0.000000031799 -783.627783774817 -0.000000009206 -783.627783774850 -0.000000000034 -783.627783774868 -0.000000000018 -783.627783775 10 7.809478288035e+02 -3.199756030868e+03 9.648596487026e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1887436800 LenX= 1886804258 LenY= 1886492336 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. PT2553.600S Wed Oct 12 19:06:13 2022 -24.65934 -24.64920 -24.64890 -19.16453 -19.13779 -19.13592 -19.13509 -19.13279 -19.12620 -6.86338 -1.20832 -1.16593 -1.16311 -1.06473 -1.03003 -1.02614 -1.01983 -1.01453 -1.00548 -0.59413 -0.58393 -0.54975 -0.54622 -0.54040 -0.53968 -0.53236 -0.52579 -0.51076 -0.49945 -0.44380 -0.43381 -0.42770 -0.42338 -0.41143 -0.40804 -0.40467 -0.40081 -0.39272 -0.38673 -0.37943 -0.37314 -0.34158 -0.33624 -0.33053 -0.32994 -0.32542 -0.00685 0.01513 0.02697 0.02871 0.06891 0.07047 0.07917 0.08929 0.11115 0.11257 0.12474 0.13259 0.14056 0.14395 0.15191 0.15875 0.15949 0.16911 0.17239 0.17936 0.18469 0.18608 0.18863 0.19860 0.21091 0.21623 0.21911 0.22775 0.23533 0.24587 0.24811 0.25428 0.25685 0.26302 0.26639 0.27017 0.28142 0.28630 0.28952 0.29360 0.29694 0.30425 0.30868 0.32650 0.33674 0.34250 0.36691 0.37070 0.38753 0.39229 0.40070 0.41253 0.42525 0.44203 0.44778 0.46480 0.47653 0.48543 0.49310 0.50251 0.50913 0.52257 0.53231 0.53626 0.54379 0.55626 0.56156 0.57521 0.58837 0.60117 0.60976 0.61799 0.62555 0.63759 0.64727 0.65314 0.65865 0.66889 0.67670 0.69482 0.71102 0.73976 0.74721 0.76860 0.77389 0.77968 0.79924 0.80771 0.81815 0.82664 0.83250 0.83752 0.85492 0.86511 0.87122 0.88556 0.89545 0.91657 0.92662 0.93357 0.94083 0.94784 0.95701 0.97839 0.98965 0.99829 1.00140 1.01904 1.02012 1.03251 1.04686 1.04842 1.05396 1.06597 1.08087 1.08707 1.09396 1.10830 1.11230 1.12316 1.12448 1.13865 1.14616 1.16907 1.17308 1.18832 1.19265 1.20949 1.22278 1.23733 1.24414 1.25190 1.25841 1.26351 1.27050 1.27902 1.29153 1.30787 1.31651 1.31975 1.32823 1.35817 1.36439 1.37406 1.38654 1.39810 1.40247 1.40871 1.41680 1.41970 1.43262 1.44699 1.45773 1.47151 1.48838 1.50921 1.52557 1.53569 1.54276 1.55078 1.57452 1.58374 1.59417 1.60589 1.61763 1.62780 1.63108 1.64008 1.65503 1.67114 1.69270 1.69623 1.71646 1.71954 1.73760 1.78265 1.79409 1.81535 1.82998 1.83342 1.87219 1.88828 1.91132 1.94262 2.01314 2.01948 2.05880 2.08030 2.11825 2.16560 2.20410 2.22012 2.24135 2.26674 2.28867 2.32230 2.32984 2.35320 2.40114 2.51371 2.57283 2.62239 2.63613 2.67809 2.69842 2.71822 2.73106 2.76123 2.78746 2.79787 2.81154 2.81669 2.83161 2.84768 2.86979 2.88685 2.96815 3.07004 3.09897 3.11102 3.13907 3.15929 3.17358 3.19029 3.19633 3.23079 3.25432 3.28637 3.30527 3.32086 3.32455 3.34918 3.35796 3.37711 3.38170 3.40887 3.42342 3.44535 3.45472 3.45625 3.47695 3.49009 3.50116 3.51518 3.53230 3.53911 3.59059 3.61186 3.65321 3.67270 3.71352 3.73894 3.79880 3.80786 3.82933 3.86751 4.01925 4.02359 4.02893 4.04868 4.05062 4.07928 4.13090 4.14161 4.15963 4.17626 4.19903 4.20479 4.26211 4.27817 4.30617 4.31009 4.33817 4.35555 4.42110 4.61864 4.62691 4.63303 4.63744 4.64203 4.65106 4.65708 4.67453 4.68541 4.69514 4.70377 4.72704 4.75754 4.77261 4.78636 4.80416 4.82706 4.84520 4.84651 4.87051 4.88124 4.89063 4.95161 4.95913 4.96500 4.98592 5.01281 5.01780 5.03584 5.04690 5.06904 5.07716 5.11825 5.12593 5.13940 5.15298 5.16259 5.17294 5.19471 5.19862 5.22180 5.26165 5.27847 5.29300 5.29766 5.30234 5.30757 5.33233 5.34854 5.35773 5.37950 5.39828 5.41405 5.43252 5.44527 5.44935 5.47319 5.48890 5.50168 5.55808 5.57660 5.58229 5.59606 5.59850 5.61308 5.63935 5.65650 5.68482 5.69845 5.71266 5.72339 5.74980 5.75898 5.79701 5.80792 5.82293 5.88014 5.90615 5.95163 6.08654 6.37922 6.45486 6.47914 6.50324 6.52092 6.60253 6.63930 6.64404 6.64663 6.66180 6.68075 6.70589 6.72717 6.74931 6.76061 6.85961 6.86336 6.89861 6.91830 6.93514 6.94143 6.95284 6.97181 6.98816 7.00623 7.00787 7.02106 7.04086 7.04775 7.09049 7.09929 7.12490 7.18211 7.23003 7.33930 7.36788 7.39805 7.43367 7.44642 7.64789 8.03234 8.05197 14.35796 14.37592 14.38480 14.38770 14.39494 14.40125 14.40383 14.41678 14.42177 14.42425 14.43603 14.44195 14.44605 14.45023 14.45536 14.46636 14.48180 14.59767 14.66436 14.67023 14.67139 14.68014 14.68095 14.77710 14.94066 15.03755 15.04433 15.06642 15.07460 15.07770 16.00049 19.31969 19.33846 19.35307 19.36219 19.37867 19.38680 19.39541 19.42391 19.44245 19.46043 19.50165 19.56507 19.57140 19.61488 19.62946 50.00042 50.01970 50.02193 50.03124 50.03426 50.11339 66.98228 67.05607 67.07631 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 B F F F O H H H H H O H O H H H O H O H O H 1.246601 -0.428056 -0.449458 -0.467911 -1.215631 0.700609 0.676384 0.393660 0.278256 0.295313 -0.788378 0.488426 -0.827324 0.523446 0.289082 0.298702 -0.758288 0.486539 -0.709489 0.295499 -0.739128 0.411146 -0.00000 -2.8993 -1.1389 1.8215 3.6084 -46.2907 -56.9719 -74.8613 -3.6784 -5.8838 0.3120 13.0839 2.4027 -15.4866 -3.6784 -5.8838 0.3120 -85.5104 -41.8884 3.3577 -2.7182 -29.4863 -29.1312 11.7069 18.7680 1.9842 15.6036 -1256.6794 -616.7591 -611.2346 -44.1481 -126.3034 -39.3963 4.5636 12.2460 35.0807 -279.2267 -392.6240 -198.8225 -53.0735 -5.6405 22.4067 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 LAMSABHI 12-Oct-2022 0 Single Point 6Agua-BF3 CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6277838 RMSD=2.665e-09 Dipole=1.1460118,0.7743356,-0.3202059 Quadrupole=-5.9121826,-1.0782264,6.990409,7.693153,-6.0820722,-1.7874163 PG=C01 [X(B1F3H12O6)] 0 -0.9637886588 0.7612502618 -0.1990381586 0 -1.9927182244 0.1935577671 0.5476694323 0 -1.2999899917 2.0203389614 -0.6903692301 0 0.2024944509 0.8819211158 0.6275961528 0 -0.6729126593 -0.1347593682 -1.3559409641 0 -0.5122334298 -1.1276392198 -1.1207161528 0 0.0720422692 0.1924613629 -1.9787393873 0 1.8355153439 1.5391114845 -0.1089535221 0 -1.9683357346 -2.7128112558 1.8356455666 0 -0.0041707733 -0.449591451 3.5861637035 0 1.248038954 0.6681696288 -2.8474170744 0 1.8194145983 1.1175843674 -2.1802926794 0 -0.3304514963 -2.5902140527 -0.8195842936 0 -0.5738266161 -2.7494275399 0.1289159568 0 0.9572172927 1.3619499569 -3.4538077053 0 0.6010262465 -2.8347434267 -0.8961922586 0 -1.0337348997 -2.9459593044 1.7692000638 0 -0.5546969746 -2.2102095097 2.2144152687 0 2.5959861866 1.6812355499 -0.6958626507 0 2.7376626564 2.6364272607 -0.6961116764 0 0.4335438622 -0.8708091711 2.8354430021 0 0.3681633996 -0.2237088691 2.1135173219