Gaussian 16 GINC-CIBELES2-329 LAMSABHI Optimization 8h2O-BF3/ CONF5 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1012,.6943,-.9988;.9987,1.606,-2.0372;.1727,-.3298,-1.1584;2.3924,.1492,-.9535;.8769,1.4274,.2875;.214,2.2189,.2145;.5614,.8359,1.1048;2.251,-3.1291,-.8254;-1.4575,-2.4312,-.5991;.0295,.0877,2.1964;-.9264,.0456,1.9701;-.811,3.2857,.1115;-1.5858,2.7668,-.2322;.3357,-.8438,2.0919;-.5513,3.8643,-.6145;2.6395,-2.6606,-.0794;2.6871,-1.7425,-.3761;-1.7443,-2.6217,.2997;-.91,-2.6822,.8085;-2.7493,1.6945,-.7803;-2.7168,.9908,-.0962;-2.3297,1.2985,-1.5515;.6377,-2.5032,1.7041;1.3931,-2.5923,1.0739;.8314,-3.0898,2.4423;-2.5101,-.1996,1.1797;-2.3141,-1.1068,.8343;-3.2614,-.3004,1.7733; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084084/Gau-1405.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084084/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF5 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 18 19 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 23 17 24 19 27 23 21 22 26 24 25 27 28 1.3857 1.3915 1.4022 1.4974 1.035 1.057 1.483 1.4263 0.9628 0.9625 0.9831 0.9861 1.7869 0.9938 0.964 1.6745 1.7307 0.9661 1.6995 0.9791 1.7045 1.7971 0.9819 0.9631 1.7572 0.9878 0.9626 0.9903 0.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 13 13 21 14 14 14 19 19 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 24 24 19 27 27 21 22 22 19 24 25 24 25 25 21 27 28 27 28 28 110.4208 110.369 108.0901 109.392 111.0334 107.4872 114.1902 115.7818 106.9333 102.056 107.3777 103.716 100.798 107.3309 105.243 104.1361 104.4396 101.9118 104.095 102.5116 100.186 101.9995 102.869 104.4035 93.2606 111.2779 116.5883 109.367 119.6561 106.2895 109.4164 96.0041 115.6758 112.9955 115.2615 105.8783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 12 10 18 20 16 18 5 5 10 12 10 18 20 16 18 6 7 11 13 14 19 21 24 27 6 7 11 13 14 19 21 24 27 12 10 26 20 23 23 26 23 26 12 10 26 20 23 23 26 23 26 2 3 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.3557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8544 167.9122 172.3493 176.0305 171.8589 175.8527 176.0979 173.9533 175.878 185.1139 172.2166 176.4501 189.8161 175.2948 176.2336 178.693 185.5832 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 7 7 7 14 14 14 6 6 15 15 8 8 8 17 17 17 9 9 9 27 27 27 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 23 23 26 26 26 26 26 26 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 19 24 25 19 24 25 21 27 28 21 27 28 21 22 21 22 14 19 25 14 19 25 14 24 25 14 24 25 11 21 28 11 21 28 11 27 28 11 27 28 32.5787 157.4388 -88.6778 36.1823 151.7106 -83.4293 -80.0038 28.43 46.9718 155.4056 56.3432 -53.2362 -71.5738 178.8468 -89.648 21.1189 146.0848 15.3842 126.1511 -108.883 -17.2814 97.8198 -152.219 -126.0482 -10.947 99.0142 52.0374 -54.9601 162.2084 55.2109 -122.3055 -22.0914 109.1098 -14.6581 85.556 -143.2428 94.1371 -18.5748 -143.645 -9.8589 -122.5709 112.359 -96.9604 14.8135 145.3549 9.2642 121.0382 -108.4204 -18.8897 -123.7987 112.6821 86.8613 -18.0477 -141.5669 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 945.2461685143 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.65D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 46 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00132 0.00235 0.00273 0.00332 0.00401 0.00488 0.00626 0.00774 0.01138 0.01198 0.01568 0.01634 0.01971 0.02003 0.02157 0.02448 0.02640 0.03155 0.03314 0.03462 0.03645 0.03869 0.04418 0.04528 0.04853 0.05030 0.05131 0.05409 0.05447 0.05648 0.05838 0.05999 0.06188 0.06739 0.06910 0.07172 0.07290 0.07520 0.07736 0.08084 0.08558 0.09074 0.09275 0.09901 0.10350 0.10948 0.11596 0.11960 0.12811 0.13217 0.14813 0.16490 0.21233 0.22676 0.25815 0.27311 0.31574 0.37229 0.39572 0.41742 0.43164 0.46040 0.47521 0.48261 0.48844 0.49165 0.49638 0.50894 0.51435 0.54611 0.54783 0.54875 0.54921 0.55317 0.55488 0.66140 1.22510 -1.15254057e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.63548 2.67303 2.66480 2.81567 1.94485 1.96079 2.86780 2.82973 1.82491 1.83415 1.85352 1.85836 3.46324 1.87404 1.82581 3.24364 3.36921 1.83611 3.31932 1.85142 3.32309 3.44830 1.85976 1.82469 3.34517 1.86285 1.82342 1.86742 1.82421 1.91678 1.93467 1.88701 1.90982 1.93279 1.88257 1.97731 2.02516 1.89428 1.80866 1.90483 1.82093 1.80612 1.90418 1.84573 1.83157 1.90061 1.74331 1.80955 1.71583 1.74520 1.80886 1.86772 1.82986 1.46129 1.97902 2.12727 1.79833 2.19697 1.86340 1.94082 1.58247 2.11617 1.80898 2.05781 1.85734 3.14999 3.17496 2.90595 3.06532 3.08653 2.94163 3.05899 2.96636 2.90242 3.10656 3.21486 2.99158 3.03952 3.27578 3.08607 3.10313 3.10086 3.22106 0.85100 3.05959 -1.24969 0.95891 2.94410 -1.13049 -1.55088 0.38477 0.68996 2.62561 1.17141 -0.78431 -1.09136 -3.04708 -1.28560 0.46458 2.77614 0.59828 2.34846 -1.62317 -0.32227 1.47693 -2.93211 -2.25685 -0.45765 1.41650 0.77671 -1.13529 2.77218 0.86018 -2.29624 -0.79280 1.56546 -0.40754 1.09590 -2.82903 1.14714 -0.80906 -2.97418 -0.58735 -2.54355 1.57451 -1.24395 0.68100 2.92251 0.57937 2.50432 -1.53736 -0.19723 -1.86515 2.35722 1.73851 0.07059 -1.99023 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00003 -0.00004 0.00003 -0.00011 0.00007 0.00036 -0.00039 0.00000 0.00002 -0.00002 -0.00003 0.00009 -0.00009 -0.00002 0.00042 -0.00007 0.00005 0.00050 0.00000 0.00062 0.00023 -0.00003 -0.00001 0.00019 -0.00006 -0.00001 -0.00007 -0.00001 0.00009 -0.00006 -0.00006 -0.00005 -0.00006 0.00014 0.00003 0.00042 -0.00007 0.00015 -0.00003 0.00006 0.00005 0.00010 0.00013 -0.00009 -0.00018 -0.00009 0.00008 0.00010 -0.00011 0.00028 -0.00002 0.00004 -0.00014 0.00079 0.00028 -0.00079 -0.00028 0.00003 -0.00029 0.00005 0.00015 -0.00024 0.00026 -0.00006 0.00007 0.00012 -0.00005 -0.00036 -0.00043 0.00050 0.00008 -0.00026 0.00030 -0.00019 0.00012 -0.00008 0.00006 -0.00007 0.00014 -0.00028 0.00050 0.00045 -0.00032 -0.00002 -0.00036 -0.00006 -0.00035 -0.00005 0.00032 0.00047 0.00063 0.00078 0.00033 0.00013 -0.00013 -0.00032 0.00016 -0.00083 0.00051 0.00030 -0.00069 0.00065 -0.00049 -0.00074 -0.00080 -0.00050 -0.00075 -0.00081 -0.00011 -0.00021 -0.00003 -0.00013 0.00074 0.00045 -0.00028 0.00057 0.00028 -0.00045 0.00035 -0.00054 0.00058 0.00018 -0.00070 0.00042 -0.00030 -0.00061 -0.00041 -0.00019 -0.00051 -0.00030 0.00016 0.00024 0.00030 0.00027 0.00035 0.00041 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00005 0.00007 -0.00002 0.00001 -0.00000 0.00003 0.00005 -0.00021 0.00000 0.00001 0.00016 -0.00021 -0.00003 -0.00011 -0.00001 -0.00026 0.00017 0.00000 0.00001 0.00008 0.00001 0.00001 0.00004 0.00001 -0.00005 0.00003 0.00001 0.00006 0.00001 -0.00006 -0.00007 -0.00012 -0.00001 0.00001 -0.00007 -0.00004 -0.00013 0.00003 -0.00005 0.00003 0.00001 0.00005 -0.00001 0.00010 -0.00004 0.00008 -0.00007 -0.00002 0.00016 0.00002 0.00005 -0.00000 -0.00023 0.00000 -0.00018 0.00014 -0.00005 0.00016 0.00001 0.00004 -0.00003 0.00005 0.00009 0.00015 0.00010 0.00006 -0.00004 -0.00010 -0.00022 0.00004 -0.00008 0.00001 -0.00012 0.00012 -0.00028 0.00024 -0.00029 -0.00015 0.00008 -0.00010 0.00013 -0.00005 0.00009 -0.00009 0.00020 0.00014 0.00004 -0.00001 -0.00007 0.00004 0.00013 0.00024 0.00011 0.00016 0.00030 0.00007 0.00012 0.00026 -0.00018 0.00004 0.00020 -0.00011 0.00011 0.00026 -0.00006 -0.00006 -0.00005 -0.00005 0.00009 0.00021 -0.00016 0.00011 0.00023 -0.00014 -0.00014 -0.00017 -0.00008 -0.00022 -0.00025 -0.00016 0.00005 -0.00010 0.00003 0.00005 -0.00011 0.00002 0.00020 0.00005 -0.00007 0.00013 -0.00001 -0.00014 0.00004 0.00003 -0.00005 0.00003 -0.00013 0.00012 0.00044 -0.00041 0.00001 0.00002 0.00002 0.00002 -0.00012 -0.00008 -0.00001 0.00058 -0.00028 0.00002 0.00039 -0.00001 0.00036 0.00040 -0.00003 -0.00000 0.00026 -0.00004 0.00000 -0.00003 0.00000 0.00004 -0.00003 -0.00006 0.00001 -0.00004 0.00008 -0.00004 0.00030 -0.00008 0.00016 -0.00010 0.00002 -0.00008 0.00013 0.00008 -0.00006 -0.00017 -0.00003 0.00008 0.00020 -0.00014 0.00036 -0.00010 0.00002 0.00003 0.00081 0.00033 -0.00079 -0.00051 0.00003 -0.00047 0.00020 0.00011 -0.00008 0.00027 -0.00002 0.00004 0.00017 0.00005 -0.00020 -0.00033 0.00055 0.00005 -0.00036 0.00009 -0.00015 0.00005 -0.00007 -0.00007 0.00005 -0.00014 -0.00004 0.00021 0.00030 -0.00024 -0.00012 -0.00023 -0.00011 -0.00026 -0.00014 0.00051 0.00062 0.00067 0.00077 0.00026 0.00017 0.00000 -0.00008 0.00027 -0.00067 0.00081 0.00038 -0.00057 0.00091 -0.00067 -0.00070 -0.00060 -0.00061 -0.00064 -0.00054 -0.00017 -0.00027 -0.00008 -0.00018 0.00083 0.00066 -0.00044 0.00067 0.00051 -0.00059 0.00020 -0.00070 0.00051 -0.00004 -0.00095 0.00027 -0.00024 -0.00071 -0.00038 -0.00015 -0.00062 -0.00028 0.00036 0.00030 0.00023 0.00040 0.00034 0.00027 2.63551 2.67306 2.66475 2.81571 1.94472 1.96091 2.86823 2.82932 1.82493 1.83416 1.85353 1.85838 3.46312 1.87395 1.82580 3.24422 3.36892 1.83613 3.31971 1.85141 3.32345 3.44870 1.85973 1.82469 3.34543 1.86281 1.82342 1.86739 1.82421 1.91682 1.93464 1.88695 1.90982 1.93275 1.88265 1.97727 2.02547 1.89420 1.80883 1.90473 1.82094 1.80604 1.90431 1.84581 1.83150 1.90044 1.74327 1.80963 1.71603 1.74505 1.80922 1.86762 1.82988 1.46132 1.97983 2.12760 1.79754 2.19646 1.86343 1.94035 1.58266 2.11627 1.80891 2.05808 1.85732 3.15003 3.17513 2.90600 3.06512 3.08620 2.94218 3.05904 2.96600 2.90250 3.10641 3.21490 2.99151 3.03945 3.27584 3.08594 3.10310 3.10107 3.22136 0.85076 3.05948 -1.24992 0.95880 2.94383 -1.13063 -1.55036 0.38539 0.69063 2.62638 1.17167 -0.78414 -1.09135 -3.04716 -1.28532 0.46391 2.77695 0.59866 2.34789 -1.62226 -0.32294 1.47623 -2.93271 -2.25746 -0.45829 1.41596 0.77655 -1.13556 2.77211 0.86000 -2.29541 -0.79214 1.56503 -0.40687 1.09640 -2.82962 1.14734 -0.80976 -2.97367 -0.58739 -2.54450 1.57478 -1.24419 0.68029 2.92213 0.57923 2.50370 -1.53764 -0.19686 -1.86485 2.35745 1.73891 0.07093 -1.98996 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.001718 0.000449 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.740750e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 18 19 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 23 17 24 19 27 23 21 22 26 24 25 27 28 1.3946 1.4145 1.4102 1.49 1.0292 1.0376 1.5176 1.4974 0.9657 0.9706 0.9808 0.9834 1.8327 0.9917 0.9662 1.7165 1.7829 0.9716 1.7565 0.9797 1.7585 1.8248 0.9841 0.9656 1.7702 0.9858 0.9649 0.9882 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 13 13 21 14 14 14 19 19 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 24 24 19 27 27 21 22 22 19 24 25 24 25 25 21 27 28 27 28 28 109.8233 110.8486 108.1176 109.4244 110.741 107.8631 113.2913 116.0333 108.5345 103.6289 109.1385 104.3315 103.4831 109.1015 105.7528 104.9411 108.897 99.8841 103.6797 98.3097 99.9923 103.6401 107.0124 104.8434 83.7257 113.3892 121.8834 103.0368 125.8771 106.765 111.2005 90.6687 121.2475 103.6472 117.9039 106.4179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 10 12 10 18 20 16 18 5 5 10 12 10 18 20 16 6 7 11 13 14 19 21 24 27 6 7 11 13 14 19 21 24 12 10 26 20 23 23 26 23 26 12 10 26 20 23 23 26 23 2 3 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.4811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.9118 166.4988 175.63 176.845 168.5431 175.2671 169.9601 166.2963 177.9927 184.1978 171.4049 174.1514 187.6886 176.8189 177.7964 177.666 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 7 7 7 14 14 14 6 6 15 15 8 8 8 17 17 17 9 9 9 27 27 27 9 9 9 19 19 19 13 13 13 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 23 23 26 26 26 26 26 26 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 19 24 25 19 24 25 21 27 28 21 27 28 21 22 21 22 14 19 25 14 19 25 14 24 25 14 24 25 11 21 28 11 21 28 11 27 28 11 27 48.7585 175.3018 -71.602 54.9413 168.6844 -64.7723 -88.8587 22.0457 39.5318 150.4363 67.1167 -44.9377 -62.5303 -174.5846 -73.6592 26.6185 159.0612 34.2788 134.5566 -93.0008 -18.4647 84.6218 -167.9973 -129.3077 -26.2213 81.1597 44.5024 -65.0472 158.8345 49.2849 -131.5646 -45.424 89.6944 -23.3504 62.7903 -162.0914 65.7263 -46.3557 -170.408 -33.6527 -145.7347 90.213 -71.273 39.0183 167.4472 33.1956 143.4869 -88.0842 -11.3002 -106.865 135.0587 99.6095 4.0446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0295990120 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1012,.6942,-.9988;.9987,1.606,-2.0372;.1727,-.3298,-1.1584;2.3924,.1492,-.9535;.8769,1.4274,.2875;.214,2.2189,.2145;.5614,.8359,1.1048;2.251,-3.1291,-.8254;-1.4575,-2.4312,-.5991;.0295,.0877,2.1964;-.9264,.0456,1.9701;-.811,3.2857,.1115;-1.5858,2.7668,-.2322;.3357,-.8438,2.0919;-.5513,3.8643,-.6145;2.6395,-2.6606,-.0794;2.6871,-1.7425,-.3761;-1.7443,-2.6217,.2997;-.91,-2.6822,.8084;-2.7493,1.6945,-.7803;-2.7168,.9908,-.0962;-2.3297,1.2984,-1.5515;.6377,-2.5032,1.7041;1.3931,-2.5923,1.0739;.8314,-3.0898,2.4423;-2.5101,-.1996,1.1797;-2.3141,-1.1068,.8343;-3.2614,-.3004,1.7733; 0.000000 1.385699 0.000000 1.391494 2.280779 0.000000 1.402213 2.288881 2.279945 0.000000 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3.499431 3.101341 4.945744 6.065058 5.743251 2.726809 3.023514 2.751706 1.770187 3.140111 4.071180 4.781795 4.646087 0.000000 4.295628 5.408165 3.426200 4.957705 4.008801 4.072606 3.376238 5.556446 2.127843 2.894395 2.092241 4.561960 3.946576 2.911384 5.309788 5.387701 5.128243 1.758502 2.156405 3.133013 2.221611 3.229204 3.491006 4.143551 4.106930 0.988195 0.000000 5.524175 6.561592 4.815217 6.266120 4.907199 4.764153 4.202677 6.991613 3.690865 3.440991 2.475067 4.907008 4.255411 3.690268 5.751304 6.742501 6.515290 3.252583 3.512781 3.336185 2.380092 3.780450 4.513135 5.325174 4.927898 0.965329 1.564491 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.50D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 -1.28570345e+00 2.18597174e+00 -5.23030992e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000133242 0.003293475 0.007643350 -0.000654174 0.007341965 -0.007545558 -0.006832927 -0.006992454 0.000427124 0.008457601 -0.005533388 0.000730788 -0.000553288 0.000742959 0.001822005 0.002579446 -0.003248030 -0.000768320 0.001279256 0.001518846 -0.003760901 -0.000691788 -0.002496969 -0.002711088 0.000620019 0.000298947 -0.003872429 -0.000330229 -0.000410074 0.003106803 -0.001168735 0.000101037 -0.000273147 -0.001422055 0.002212441 0.001442903 -0.000323190 0.000172302 -0.000127941 -0.000103874 -0.000810921 -0.000151147 0.000600960 0.002188173 -0.001332210 0.001342252 -0.001101693 0.001980416 0.000200037 0.005531244 -0.001801485 -0.002370604 -0.001213081 0.000781302 0.002787569 0.000106488 0.001801200 -0.002123884 0.001614683 -0.000209691 0.000127707 -0.002014411 0.001914548 0.000878291 -0.000958388 -0.002835205 -0.001722312 0.000634043 -0.000151740 0.000708045 -0.000407631 -0.000024793 0.000401663 -0.001768900 0.002091685 0.000921219 0.001483603 -0.000083114 -0.000154936 -0.000263300 0.000230409 -0.002318829 -0.000020968 0.001676235 0.008457601 0.002636805 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558373036127 -936.558373689488 -0.000000653361 -936.558373690680 -0.000000001192 -936.558373696941 -0.000000006261 -936.558373697135 -0.000000000194 -936.558373697137 -0.000000000002 -936.558373697 6 9.335188492029e+02 -4.097542028821e+03 1.288756377307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT61275.400S Fri May 5 12:03:24 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.991710 -0.458142 -0.391908 -0.437177 -0.937404 0.569580 0.565108 0.307471 0.294659 -0.760021 0.379650 -0.762416 0.447028 0.422235 0.324259 -0.637771 0.334809 -0.656234 0.391091 -0.670026 0.396641 0.295188 -0.808576 0.456732 0.343606 -0.772122 0.431077 0.340952 -0.00000 -24.65654 -24.65378 -24.64981 -19.16328 -19.13549 -19.13409 -19.13251 -19.13193 -19.12853 -19.12662 -19.12202 -6.87279 -1.21094 -1.16824 -1.16494 -1.06422 -1.03169 -1.02744 -1.02469 -1.01505 -1.01192 -1.00758 -1.00158 -0.59770 -0.58134 -0.54947 -0.54731 -0.54483 -0.54164 -0.53919 -0.53322 -0.53140 -0.52354 -0.50855 -0.50197 -0.44611 -0.44028 -0.43091 -0.42792 -0.41871 -0.41371 -0.40676 -0.40234 -0.39924 -0.39604 -0.39021 -0.37861 -0.37719 -0.37104 -0.33861 -0.33368 -0.33187 -0.33056 -0.32933 -0.32453 -0.32164 -0.00517 0.01543 0.02485 0.03399 0.05739 0.06311 0.07857 0.08460 0.08999 0.10657 0.11327 0.12410 0.12902 0.13508 0.13832 0.14323 0.15080 0.15630 0.16117 0.16866 0.17197 0.17461 0.18239 0.18934 0.19841 0.19971 0.20751 0.20940 0.21208 0.22033 0.22782 0.23127 0.23681 0.24136 0.24890 0.25090 0.25677 0.26258 0.26472 0.27429 0.27709 0.28143 0.28507 0.28781 0.29377 0.29654 0.30006 0.30704 0.30890 0.31854 0.32476 0.33571 0.34783 0.35224 0.36271 0.37379 0.37919 0.39419 0.40306 0.43014 0.43578 0.45163 0.46346 0.46759 0.48603 0.49676 0.49880 0.51084 0.52162 0.53126 0.54821 0.55474 0.55884 0.57388 0.58493 0.59156 0.59494 0.60540 0.61160 0.61481 0.62943 0.63483 0.64949 0.66001 0.67182 0.68885 0.71576 0.78791 0.94416 0.95405 0.96476 0.96784 0.97205 0.98223 0.98607 1.00440 1.00567 1.01219 1.02354 1.03026 1.04658 1.05463 1.06382 1.06917 1.07827 1.08306 1.09721 1.11106 1.11279 1.12746 1.12831 1.13352 1.16793 1.17447 1.23701 1.25159 1.25655 1.26564 1.27374 1.29016 1.29978 1.30862 1.31650 1.32351 1.33270 1.34460 1.35086 1.35463 1.36404 1.37655 1.38659 1.39268 1.40557 1.41042 1.41342 1.42771 1.44063 1.45274 1.45968 1.46982 1.48386 1.48815 1.49967 1.51768 1.54190 1.57517 1.57943 1.59021 1.59700 1.61113 1.61695 1.63695 1.64314 1.64793 1.66953 1.68974 1.70202 1.72065 1.73744 1.75868 1.76927 1.81509 1.83965 1.85207 1.87601 1.99593 2.00169 2.01516 2.02855 2.03481 2.04742 2.05438 2.08279 2.11999 2.19058 2.21206 2.23994 2.27402 2.28898 2.30435 2.34071 2.34762 2.37545 2.39219 2.41350 2.42326 2.43964 2.47358 2.55430 2.58284 2.60176 2.62901 2.65048 2.69281 2.70148 2.72289 2.73554 2.74221 2.78004 2.80066 2.80605 2.85695 2.89021 2.91381 3.07416 3.07529 3.08878 3.09848 3.11356 3.12575 3.12876 3.14070 3.14829 3.15018 3.15479 3.17212 3.17851 3.18324 3.22157 3.28295 3.30152 3.30487 3.31941 3.32434 3.33146 3.33809 3.36878 3.45876 3.60763 3.67563 3.69254 3.71176 3.71449 3.72862 3.74326 3.77889 3.79626 3.79887 3.80822 3.81702 3.83136 3.83706 3.87522 3.89026 3.90677 3.90742 3.92325 3.92966 3.93645 3.94082 3.94802 3.96000 3.97161 4.08183 4.23551 4.25056 4.39051 4.65000 4.66608 4.99532 5.00180 5.00428 5.00965 5.02590 5.04764 5.07281 5.09974 5.35478 5.38428 5.40136 5.40423 5.43699 5.46180 5.48079 5.56096 5.63609 5.65057 5.65744 5.66911 5.67794 5.68000 5.73678 5.78574 6.30382 6.32761 6.34929 6.39937 6.43149 6.45105 6.46961 6.64366 6.66743 14.55886 49.87289 49.88131 49.89932 49.91547 49.92616 49.93662 49.94803 49.98140 66.82825 66.83689 66.84714 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.015748 -0.430877 -0.424512 -0.447010 -0.918009 0.578016 0.591381 0.319031 0.308427 -0.774279 0.369616 -0.767842 0.450858 0.422723 0.327088 -0.676473 0.349143 -0.661454 0.366926 -0.678519 0.390977 0.299104 -0.796926 0.437317 0.351010 -0.742467 0.395667 0.345337 -0.00000 -7.34891856e-01 2.63646560e+00 -6.20927614e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8679 6.7012 -1.5782 7.1335 -67.7425 -72.6424 -83.5266 -11.4131 -0.6263 4.7755 6.8946 1.9948 -8.8894 -11.4131 -0.6263 4.7755 -59.9486 95.5326 -22.2967 6.1860 2.2017 -29.2140 -8.4844 -12.2943 20.7830 -17.6130 -2010.1799 -1179.6872 -541.3405 -307.3685 63.6203 8.9651 36.4624 -32.3098 15.7388 -460.2588 -374.0930 -338.5091 79.3169 -8.4083 18.1116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5583737 4.508E-9 1.543E-5 -7.2393154,6.6357734,0.603542,-1.9673261,-1.4647006,-8.1536992 C01 [X(B1F3H16O8)] -1.6904873 -1.9930815 1.02296 0.000016642 -0.000011086 0.000018869 0.000006190 0.000026393 0.000001602 -0.000014716 0.000005300 -0.000005192 -0.000004045 0.000019960 0.000007670 0.000008687 0.000022786 -0.000000038 0.000004972 -0.000012945 0.000022540 -0.000009190 -0.000018044 0.000024806 0.000002375 0.000002287 -0.000023443 0.000010661 -0.000002204 -0.000023815 0.000006203 0.000015947 -0.000005599 -0.000025615 -0.000005895 -0.000001247 -0.000012513 0.000002621 0.000012043 0.000023300 0.000017194 0.000016581 0.000004106 -0.000048724 -0.000006514 0.000001394 0.000010741 0.000020591 -0.000000861 0.000017344 -0.000008302 0.000001619 -0.000008714 0.000002649 0.000000273 0.000029666 0.000002037 -0.000012259 -0.000011037 -0.000025024 -0.000005798 -0.000005388 0.000017576 -0.000004241 0.000008117 0.000001679 0.000006181 0.000009129 -0.000000808 0.000029253 0.000036829 0.000007626 -0.000010209 -0.000017289 -0.000010077 -0.000015495 -0.000028182 -0.000026334 0.000003475 -0.000011590 -0.000010658 -0.000004907 -0.000030744 -0.000004596 -0.000005481 -0.000012470 -0.000004621 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1743,.6809,-1.0431;1.4544,1.6286,-2.0272;.0807,-.1205,-1.4462;2.2951,-.1409,-.8043;.8606,1.4046,.2211;.1762,2.1631,.0967;.5586,.8155,1.0201;2.4436,-3.4159,-.7059;-.8894,-1.538,-.6289;.0567,.0466,2.203;-.9151,.0286,2.0715;-.87,3.247,-.0864;-1.6929,2.7393,-.3069;.3315,-.8936,2.1165;-.6586,3.7602,-.8772;2.6975,-2.8059,-.0017;2.5869,-1.9202,-.3856;-1.3845,-2.1571,-.0689;-.7288,-2.4371,.603;-3.0388,1.7059,-.5652;-2.9372,1.0148,.128;-2.8846,1.2443,-1.3992;.6443,-2.6184,1.791;1.4242,-2.7714,1.2078;.6956,-3.2699,2.5009;-2.5977,-.1907,1.3791;-2.2965,-.9801,.8666;-3.3317,-.4877,1.9313; Gaussian 16 GINC-CIBELES2-329 LAMSABHI Optimization 8h2O-BF3/ CONF5 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1743,.6809,-1.0431;1.4544,1.6286,-2.0272;.0807,-.1205,-1.4462;2.2951,-.1409,-.8043;.8606,1.4046,.2211;.1762,2.1631,.0967;.5586,.8155,1.0201;2.4436,-3.4159,-.7059;-.8894,-1.538,-.6289;.0567,.0466,2.203;-.9151,.0286,2.0715;-.87,3.247,-.0864;-1.6929,2.7393,-.3069;.3315,-.8936,2.1165;-.6586,3.7602,-.8772;2.6975,-2.8059,-.0017;2.5869,-1.9202,-.3856;-1.3845,-2.1571,-.0689;-.7288,-2.4371,.603;-3.0388,1.7059,-.5652;-2.9372,1.0148,.128;-2.8846,1.2443,-1.3992;.6443,-2.6184,1.791;1.4242,-2.7714,1.2078;.6956,-3.2699,2.5009;-2.5977,-.1907,1.3791;-2.2965,-.9801,.8666;-3.3317,-.4877,1.9313; Optimization 8h2O-BF3/ CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 16 16 18 18 19 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 26 13 15 20 23 17 24 19 27 23 21 22 26 24 25 27 28 1.3946 1.4145 1.4102 1.49 1.0292 1.0376 1.5176 1.4974 0.9657 0.9706 0.9808 0.9834 1.8327 0.9917 0.9662 1.7165 1.7829 0.9716 1.7565 0.9797 1.7585 1.8248 0.9841 0.9656 1.7702 0.9858 0.9649 0.9882 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 19 13 13 21 14 14 14 19 19 24 11 11 11 21 21 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 24 24 19 27 27 21 22 22 19 24 25 24 25 25 21 27 28 27 28 28 109.8233 110.8486 108.1176 109.4244 110.741 107.8631 113.2913 116.0333 108.5345 103.6289 109.1385 104.3315 103.4831 109.1015 105.7528 104.9411 108.897 99.8841 103.6797 98.3097 99.9923 103.6401 107.0124 104.8434 83.7257 113.3892 121.8834 103.0368 125.8771 106.765 111.2005 90.6687 121.2475 103.6472 117.9039 106.4179 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 12 10 18 20 16 18 5 5 10 12 10 18 20 16 18 6 7 11 13 14 19 21 24 27 6 7 11 13 14 19 21 24 27 12 10 26 20 23 23 26 23 26 12 10 26 20 23 23 26 23 26 2 3 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.4811 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.9118 166.4988 175.63 176.845 168.5431 175.2671 169.9601 166.2963 177.9927 184.1978 171.4049 174.1514 187.6886 176.8189 177.7964 177.666 184.5533 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 11 11 11 7 7 7 14 14 14 6 6 15 15 8 8 8 17 17 17 9 9 9 27 27 27 9 9 9 19 19 19 13 13 13 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 23 23 23 23 23 23 26 26 26 26 26 26 20 20 20 20 23 23 23 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 19 24 25 19 24 25 21 27 28 21 27 28 21 22 21 22 14 19 25 14 19 25 14 24 25 14 24 25 11 21 28 11 21 28 11 27 28 11 27 28 48.7585 175.3018 -71.602 54.9413 168.6844 -64.7723 -88.8587 22.0457 39.5318 150.4363 67.1167 -44.9377 -62.5303 -174.5846 -73.6592 26.6185 159.0612 34.2788 134.5566 -93.0008 -18.4647 84.6218 -167.9973 -129.3077 -26.2213 81.1597 44.5024 -65.0472 158.8345 49.2849 -131.5646 -45.424 89.6944 -23.3504 62.7903 -162.0914 65.7263 -46.3557 -170.408 -33.6527 -145.7347 90.213 -71.273 39.0183 167.4472 33.1956 143.4869 -88.0842 -11.3002 -106.865 135.0587 99.6095 4.0446 -114.0316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00054 0.00063 0.00101 0.00160 0.00201 0.00208 0.00246 0.00298 0.00396 0.00443 0.00486 0.00613 0.00634 0.00713 0.00751 0.00850 0.00929 0.00944 0.00999 0.01028 0.01161 0.01229 0.01257 0.01346 0.01381 0.01427 0.01527 0.01578 0.01615 0.01630 0.01826 0.01998 0.02003 0.02094 0.02146 0.02258 0.02509 0.02748 0.02910 0.03066 0.03730 0.04122 0.04353 0.04732 0.05204 0.05591 0.05895 0.06217 0.06994 0.07419 0.07688 0.09221 0.09711 0.14687 0.16420 0.18897 0.21253 0.26867 0.28854 0.31113 0.33757 0.34282 0.39358 0.41402 0.41703 0.43864 0.44639 0.45200 0.45656 0.46669 0.49356 0.49906 0.52319 0.52526 0.52530 0.52645 0.52773 0.97099 Angle between quadratic step and forces= 70.13 degrees. 1 2 3 0.00199327 0.00001750 0.00000000 0.00001327 0.00000741 0.00000741 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.63548 2.67303 2.66480 2.81567 1.94485 1.96079 2.86780 2.82973 1.82491 1.83415 1.85352 1.85836 3.46324 1.87404 1.82581 3.24364 3.36921 1.83611 3.31932 1.85142 3.32309 3.44830 1.85976 1.82469 3.34517 1.86285 1.82342 1.86742 1.82421 1.91678 1.93467 1.88701 1.90982 1.93279 1.88257 1.97731 2.02516 1.89428 1.80866 1.90483 1.82093 1.80612 1.90418 1.84573 1.83157 1.90061 1.74331 1.80955 1.71583 1.74520 1.80886 1.86772 1.82986 1.46129 1.97902 2.12727 1.79833 2.19697 1.86340 1.94082 1.58247 2.11617 1.80898 2.05781 1.85734 3.14999 3.17496 2.90595 3.06532 3.08653 2.94163 3.05899 2.96636 2.90242 3.10656 3.21486 2.99158 3.03952 3.27578 3.08607 3.10313 3.10086 3.22106 0.85100 3.05959 -1.24969 0.95891 2.94410 -1.13049 -1.55088 0.38477 0.68996 2.62561 1.17141 -0.78431 -1.09136 -3.04708 -1.28560 0.46458 2.77614 0.59828 2.34846 -1.62317 -0.32227 1.47693 -2.93211 -2.25685 -0.45765 1.41650 0.77671 -1.13529 2.77218 0.86018 -2.29624 -0.79280 1.56546 -0.40754 1.09590 -2.82903 1.14714 -0.80906 -2.97418 -0.58735 -2.54355 1.57451 -1.24395 0.68100 2.92251 0.57937 2.50432 -1.53736 -0.19723 -1.86515 2.35722 1.73851 0.07059 -1.99023 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00005 -0.00009 0.00007 -0.00025 0.00027 0.00095 -0.00074 0.00002 0.00001 0.00010 -0.00001 -0.00093 -0.00013 0.00001 0.00103 -0.00074 -0.00003 0.00009 0.00007 -0.00101 0.00047 -0.00004 0.00001 0.00035 -0.00002 0.00001 0.00008 0.00000 -0.00007 0.00006 0.00001 0.00008 -0.00001 -0.00007 -0.00013 0.00002 -0.00009 0.00051 0.00010 -0.00001 -0.00050 -0.00005 -0.00001 -0.00003 0.00047 -0.00061 0.00001 0.00114 -0.00050 0.00145 -0.00053 -0.00003 0.00012 0.00341 0.00676 -0.00292 -0.00856 -0.00002 -0.00195 0.00064 0.00016 0.00095 0.00065 0.00013 -0.00036 0.00017 0.00048 -0.00022 -0.00120 0.00145 0.00023 -0.00089 -0.00051 -0.00023 -0.00010 -0.00032 0.00009 0.00032 -0.00032 0.00059 0.00072 -0.00005 0.00048 0.00025 0.00057 0.00033 0.00051 0.00028 0.00154 0.00189 0.00138 0.00173 0.00128 0.00164 0.00151 0.00187 0.00011 -0.00341 0.00875 0.00048 -0.00305 0.00912 -0.00211 -0.00093 -0.00036 -0.00238 -0.00120 -0.00064 -0.00168 -0.00205 -0.00206 -0.00243 0.00270 0.00226 -0.01036 0.00246 0.00202 -0.01060 0.00095 -0.00284 0.00721 -0.00029 -0.00408 0.00598 -0.00041 -0.00236 -0.00083 -0.00029 -0.00225 -0.00072 0.00194 0.00143 0.00035 0.00193 0.00142 0.00034 0.00007 0.00005 -0.00009 0.00007 -0.00025 0.00027 0.00095 -0.00074 0.00002 0.00001 0.00010 -0.00001 -0.00093 -0.00013 0.00001 0.00103 -0.00074 -0.00003 0.00009 0.00007 -0.00100 0.00047 -0.00004 0.00001 0.00035 -0.00002 0.00001 0.00008 0.00000 -0.00007 0.00006 0.00001 0.00008 -0.00001 -0.00007 -0.00013 0.00002 -0.00009 0.00051 0.00010 -0.00001 -0.00050 -0.00005 -0.00001 -0.00003 0.00047 -0.00061 0.00001 0.00114 -0.00050 0.00145 -0.00053 -0.00003 0.00013 0.00340 0.00676 -0.00294 -0.00856 -0.00009 -0.00195 0.00064 0.00016 0.00095 0.00065 0.00012 -0.00036 0.00017 0.00048 -0.00022 -0.00120 0.00144 0.00023 -0.00089 -0.00051 -0.00023 -0.00009 -0.00033 0.00009 0.00032 -0.00031 0.00059 0.00072 -0.00005 0.00048 0.00025 0.00057 0.00033 0.00051 0.00028 0.00154 0.00188 0.00138 0.00173 0.00128 0.00164 0.00151 0.00187 0.00011 -0.00343 0.00877 0.00047 -0.00306 0.00913 -0.00211 -0.00093 -0.00036 -0.00238 -0.00120 -0.00064 -0.00168 -0.00205 -0.00206 -0.00243 0.00270 0.00226 -0.01036 0.00246 0.00202 -0.01060 0.00095 -0.00283 0.00719 -0.00029 -0.00406 0.00596 -0.00040 -0.00236 -0.00083 -0.00029 -0.00225 -0.00072 0.00194 0.00143 0.00035 0.00193 0.00142 0.00034 2.63555 2.67308 2.66471 2.81574 1.94460 1.96106 2.86874 2.82900 1.82493 1.83415 1.85362 1.85835 3.46231 1.87391 1.82582 3.24468 3.36846 1.83608 3.31941 1.85149 3.32208 3.44877 1.85972 1.82470 3.34552 1.86283 1.82343 1.86750 1.82421 1.91671 1.93473 1.88701 1.90990 1.93279 1.88249 1.97717 2.02518 1.89420 1.80918 1.90493 1.82092 1.80562 1.90413 1.84572 1.83154 1.90108 1.74269 1.80956 1.71697 1.74469 1.81031 1.86719 1.82983 1.46142 1.98241 2.13402 1.79539 2.18841 1.86331 1.93886 1.58311 2.11633 1.80993 2.05846 1.85747 3.14963 3.17513 2.90643 3.06510 3.08532 2.94307 3.05922 2.96548 2.90191 3.10633 3.21476 2.99125 3.03961 3.27611 3.08576 3.10372 3.10158 3.22101 0.85148 3.05984 -1.24913 0.95924 2.94461 -1.13021 -1.54934 0.38665 0.69134 2.62733 1.17269 -0.78267 -1.08985 -3.04521 -1.28548 0.46115 2.78491 0.59875 2.34539 -1.61404 -0.32438 1.47600 -2.93247 -2.25923 -0.45885 1.41587 0.77504 -1.13733 2.77012 0.85775 -2.29353 -0.79054 1.55510 -0.40508 1.09792 -2.83963 1.14809 -0.81188 -2.96699 -0.58764 -2.54761 1.58047 -1.24435 0.67864 2.92167 0.57908 2.50207 -1.53808 -0.19528 -1.86371 2.35757 1.74044 0.07201 -1.98989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000007 0.006609 0.001995 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.734507e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 938.7257195799 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0293190996 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.394634 0.000000 1.414506 2.298653 0.000000 1.410154 2.309415 2.305661 0.000000 1.489990 2.336118 2.390331 2.344699 0.000000 2.119420 2.535797 2.757521 3.257257 1.029173 0.000000 2.157260 3.278632 2.680814 2.694178 1.037605 1.677714 0.000000 4.302207 5.307689 4.122044 3.279885 5.157741 6.075374 4.943414 0.000000 3.058482 4.180427 1.902232 3.481916 3.527568 3.919157 3.217876 3.826348 0.000000 3.491144 4.727620 3.653040 3.753549 2.533417 2.988316 1.497429 5.113486 3.380171 0.000000 3.806833 4.997401 3.658971 4.313298 2.910441 3.105937 1.973956 5.555135 3.122049 0.980839 0.000000 3.417526 3.433517 3.754067 4.691635 2.546406 1.517573 3.029398 7.467176 4.815759 4.042581 3.875153 0.000000 3.605552 3.754820 3.552774 4.944417 2.929256 1.997070 3.245110 7.426766 4.364088 4.075652 3.689128 0.991698 0.000000 3.629394 4.979236 3.654235 3.599078 3.025628 3.667047 2.043269 4.334585 3.072950 0.983402 1.551336 4.841640 4.813458 0.000000 3.587330 3.214160 3.991213 4.893680 3.010501 2.048454 3.708405 7.819814 5.309058 4.877483 4.762952 0.966179 1.561160 5.621469 0.000000 3.944907 5.031149 4.018160 2.812150 4.599089 5.572869 4.328220 0.965703 3.855715 4.468883 5.038193 7.026516 7.079404 3.706918 7.425838 0.000000 3.032048 4.070774 3.262633 1.851023 3.794985 4.766200 3.684268 1.536386 3.505654 4.119517 4.700945 6.224111 6.327208 3.521469 6.560584 0.971629 0.000000 3.943548 5.121144 2.862129 4.259802 4.220264 4.596451 3.714607 4.079785 0.970588 3.477835 3.095064 5.428649 4.911957 3.052460 6.016250 4.133825 3.991069 0.000000 4.006720 5.311712 3.197075 4.049348 4.175016 4.715611 3.522920 3.568631 1.533518 3.057118 2.875957 5.727553 5.343513 2.407781 6.372031 3.498745 3.498321 0.979727 0.000000 4.362293 4.725695 3.720640 5.649655 3.989288 3.314084 4.030750 7.503976 3.891963 4.471946 3.778339 2.703328 1.716461 5.030751 3.159558 7.319779 6.695462 4.231576 4.885256 0.000000 4.288072 4.930273 3.588108 5.438911 3.818876 3.318513 3.613271 7.019915 3.359065 3.769119 2.972984 3.049933 2.170599 4.275597 3.706717 6.809116 6.276391 3.537046 4.125329 0.984143 0.000000 4.113305 4.401001 3.264648 5.394645 4.083795 3.528442 4.229891 7.112539 3.509403 4.802221 4.171658 3.129346 2.201915 5.222501 3.399562 7.036844 6.401460 3.948407 4.712689 0.965585 1.545241 0.000000 4.381643 5.768210 4.127583 3.949550 4.323910 5.094375 3.520486 3.179267 3.061933 2.759995 3.085027 6.342049 6.210429 1.782908 7.035916 2.732110 2.999760 2.790790 1.824763 6.149589 5.365935 6.127956 0.000000 4.128909 5.461375 3.984521 3.424455 4.327884 5.209761 3.694729 2.262000 3.201168 3.286635 3.749505 6.569673 6.509945 2.354981 7.165746 1.756510 2.148327 3.145879 2.261208 6.565755 5.875671 6.441194 0.985780 0.000000 5.329029 6.713822 5.086933 4.824310 5.203478 5.963868 4.347732 3.655190 3.912453 3.390660 3.695826 7.184440 7.049813 2.434579 7.916348 3.238234 3.705502 3.488461 2.514871 6.935855 6.098089 6.957538 0.964914 1.565746 0.000000 4.566697 5.597481 3.893682 5.358090 3.980659 3.857326 3.332156 6.337482 2.960678 2.789447 1.832668 4.117067 3.499431 3.101341 4.945744 6.065058 5.743251 2.726809 3.023514 2.751706 1.770187 3.140111 4.071180 4.781795 4.646087 0.000000 4.295628 5.408165 3.426200 4.957705 4.008801 4.072606 3.376238 5.556446 2.127843 2.894395 2.092241 4.561960 3.946576 2.911384 5.309788 5.387701 5.128243 1.758502 2.156405 3.133013 2.221611 3.229204 3.491006 4.143551 4.106930 0.988195 0.000000 5.524175 6.561592 4.815217 6.266120 4.907199 4.764153 4.202677 6.991613 3.690865 3.440991 2.475067 4.907008 4.255411 3.690268 5.751304 6.742501 6.515290 3.252583 3.512781 3.336185 2.380092 3.780450 4.513135 5.325174 4.927898 0.965329 1.564491 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0259,-1.7075,-.1713;.7528,-2.8561,-.4831;.0874,-.7936,-1.2491;-1.3215,-2.0242,.0987;.6108,-1.1095,1.0617;1.6349,-1.0161,1.0224;.2081,-.2018,1.3628;-4.0308,-.6524,-1.1404;-.5845,.9638,-1.5299;-.2736,1.1363,1.8315;.3022,1.7698,1.353;3.1394,-.8366,.9364;3.25,-.1454,.234;-1.1722,1.3011,1.4674;3.5338,-1.6418,.5764;-3.7925,-.7169,-.2068;-2.9685,-1.2317,-.1935;-.8641,1.893,-1.5112;-1.5666,1.9099,-.8285;3.2551,1.1293,-.9155;2.5483,1.7342,-.5944;2.9129,.7657,-1.742;-2.6846,1.6499,.5901;-3.1842,.8397,.3339;-3.3324,2.2828,.9228;1.2143,2.6957,.0608;.4797,2.5442,-.5826;1.3328,3.6519,.1194; 0.6239805 0.4830105 0.3437187 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.50D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558373697125 -936.558373697 1 9.335188552115e+02 -4.097542045315e+03 1.288756387792e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.99D+01 1.00D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.72D+00 1.60D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.09D-02 1.74D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.73D-05 7.77D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.65D-07 2.75D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.36D-10 1.07D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.30D-13 4.04D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.51D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.996 -1.719 106.648 -0.634 1.134 98.562 101.593 -2.432 100.806 -0.839 1.483 92.829 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15349.500S Fri May 5 12:35:24 2023 -24.65654 -24.65378 -24.64981 -19.16328 -19.13549 -19.13409 -19.13251 -19.13193 -19.12853 -19.12662 -19.12202 -6.87279 -1.21094 -1.16824 -1.16494 -1.06422 -1.03169 -1.02744 -1.02469 -1.01505 -1.01192 -1.00758 -1.00158 -0.59770 -0.58134 -0.54947 -0.54731 -0.54483 -0.54164 -0.53919 -0.53322 -0.53140 -0.52354 -0.50855 -0.50197 -0.44611 -0.44028 -0.43091 -0.42792 -0.41871 -0.41371 -0.40676 -0.40234 -0.39924 -0.39604 -0.39021 -0.37861 -0.37719 -0.37104 -0.33861 -0.33368 -0.33187 -0.33056 -0.32933 -0.32453 -0.32164 -0.00517 0.01543 0.02485 0.03399 0.05739 0.06311 0.07857 0.08460 0.08999 0.10657 0.11327 0.12410 0.12902 0.13508 0.13832 0.14323 0.15080 0.15630 0.16117 0.16866 0.17197 0.17461 0.18239 0.18934 0.19841 0.19971 0.20751 0.20940 0.21208 0.22033 0.22782 0.23127 0.23681 0.24136 0.24890 0.25090 0.25677 0.26258 0.26472 0.27429 0.27709 0.28143 0.28507 0.28781 0.29377 0.29654 0.30006 0.30704 0.30890 0.31854 0.32476 0.33571 0.34783 0.35224 0.36271 0.37379 0.37919 0.39419 0.40306 0.43014 0.43578 0.45163 0.46346 0.46759 0.48603 0.49676 0.49880 0.51084 0.52162 0.53126 0.54821 0.55474 0.55884 0.57388 0.58493 0.59156 0.59494 0.60540 0.61160 0.61481 0.62943 0.63483 0.64949 0.66001 0.67182 0.68885 0.71576 0.78791 0.94416 0.95405 0.96476 0.96784 0.97205 0.98223 0.98607 1.00440 1.00567 1.01219 1.02354 1.03026 1.04658 1.05463 1.06382 1.06917 1.07827 1.08306 1.09721 1.11106 1.11279 1.12746 1.12831 1.13352 1.16793 1.17447 1.23701 1.25159 1.25655 1.26564 1.27374 1.29016 1.29978 1.30862 1.31650 1.32351 1.33270 1.34460 1.35086 1.35463 1.36404 1.37655 1.38659 1.39268 1.40557 1.41042 1.41342 1.42771 1.44063 1.45274 1.45968 1.46982 1.48386 1.48815 1.49967 1.51768 1.54190 1.57517 1.57943 1.59021 1.59700 1.61113 1.61695 1.63695 1.64314 1.64793 1.66953 1.68974 1.70202 1.72065 1.73744 1.75868 1.76927 1.81509 1.83965 1.85207 1.87601 1.99593 2.00169 2.01516 2.02855 2.03481 2.04742 2.05438 2.08279 2.11999 2.19058 2.21206 2.23994 2.27402 2.28898 2.30435 2.34071 2.34762 2.37545 2.39219 2.41350 2.42326 2.43964 2.47358 2.55430 2.58284 2.60176 2.62901 2.65048 2.69281 2.70148 2.72289 2.73554 2.74221 2.78004 2.80066 2.80605 2.85695 2.89021 2.91381 3.07416 3.07529 3.08878 3.09848 3.11356 3.12575 3.12876 3.14070 3.14829 3.15018 3.15479 3.17212 3.17851 3.18324 3.22157 3.28295 3.30152 3.30487 3.31941 3.32434 3.33146 3.33809 3.36878 3.45876 3.60763 3.67563 3.69254 3.71176 3.71449 3.72862 3.74326 3.77889 3.79626 3.79887 3.80822 3.81702 3.83136 3.83706 3.87522 3.89026 3.90677 3.90742 3.92325 3.92966 3.93645 3.94082 3.94802 3.96000 3.97161 4.08183 4.23551 4.25056 4.39051 4.65000 4.66608 4.99532 5.00180 5.00428 5.00965 5.02590 5.04764 5.07281 5.09974 5.35478 5.38428 5.40136 5.40423 5.43699 5.46180 5.48079 5.56096 5.63609 5.65057 5.65744 5.66911 5.67794 5.68000 5.73678 5.78574 6.30382 6.32761 6.34929 6.39937 6.43149 6.45105 6.46961 6.64366 6.66743 14.55886 49.87289 49.88131 49.89932 49.91547 49.92616 49.93662 49.94803 49.98140 66.82825 66.83689 66.84714 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.015748 -0.430877 -0.424513 -0.447010 -0.918009 0.578016 0.591381 0.319031 0.308427 -0.774279 0.369616 -0.767843 0.450858 0.422723 0.327088 -0.676473 0.349144 -0.661454 0.366926 -0.678519 0.390977 0.299104 -0.796926 0.437317 0.351010 -0.742467 0.395667 0.345337 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 1.015748 -0.430877 -0.424513 -0.447010 0.251388 0.018061 0.010104 -0.008299 0.013899 0.011563 -0.008600 -0.001463 0.00000 -7.34891833e-01 2.63646553e+00 -6.20927606e-01 1.08995848e+02 -1.71854810e+00 1.06647615e+02 -6.33576444e-01 1.13448107e+00 9.85618913e+01 -0.0008 -0.0002 0.0006 5.7397 14.0021 16.6688 27.7293 33.2228 42.0083 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3293 32.9543 41.6348 43.0972 55.5059 64.0589 70.9000 79.0194 95.9646 105.2858 138.9988 147.9846 151.2468 192.4319 198.1880 198.9945 218.1985 229.5742 244.5330 249.3245 256.8483 270.8431 278.5545 286.0263 328.4814 330.7045 355.5614 357.1333 375.2211 394.7201 415.4571 442.7161 479.2469 495.6272 504.8473 507.3275 539.2470 551.5849 585.7682 598.3725 634.5463 724.0677 746.3915 749.2894 761.5432 802.4105 816.1918 892.7987 945.5221 979.1742 1024.4657 1078.0507 1162.4232 1311.2523 1599.7513 1610.0008 1614.4245 1631.0384 1643.1474 1648.4315 1664.7258 1746.5665 2365.4799 2597.5954 3260.0313 3312.5571 3360.1653 3421.0851 3442.0745 3501.9769 3523.0326 3693.2681 3724.3535 3814.8298 3823.2314 3828.9258 3830.6762 3833.4543 6.3844 6.3110 11.0773 5.7504 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5583737 9.994E-10 1.543E-5 0.2097246 0.2334189 -936.3249548 -936.3240106 -936.4020561 -7.2393153,6.6357728,0.6035425,-1.9673266,-1.4647003,-8.1537 C01 [X(B1F3H16O8)] -1.6904872 -1.9930814 1.02296 2.3556204 -0.0353769 -0.0445866 -0.0387448 2.3596731 0.0525139 -0.0878655 0.0742609 2.3535726 -0.6293853 -0.094844 0.1231484 -0.1020387 -0.9215449 0.3396359 0.1473632 0.343073 -0.98415 -1.0470482 -0.3832464 -0.1196828 -0.3709075 -0.9399759 -0.0954848 -0.1057273 -0.0986132 -0.6996542 -1.0629906 0.3987044 -0.083521 0.4087513 -1.0314699 0.0969509 -0.078367 0.08846 -0.6157692 -1.0510401 0.2851329 0.2150701 0.295853 -1.421782 0.1518308 0.237033 0.114879 -1.5408336 0.9580346 -0.6475771 0.1338783 -0.6469222 1.1573685 -0.1186218 0.1520086 -0.1321166 0.3531809 0.5038852 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1743,.6809,-1.0431;1.4544,1.6286,-2.0272;.0807,-.1205,-1.4462;2.2951,-.1409,-.8043;.8606,1.4046,.2211;.1762,2.1631,.0967;.5586,.8155,1.0201;2.4436,-3.4159,-.7059;-.8894,-1.538,-.6289;.0567,.0466,2.203;-.9151,.0286,2.0715;-.87,3.247,-.0864;-1.6929,2.7393,-.3069;.3315,-.8936,2.1165;-.6586,3.7602,-.8772;2.6975,-2.8059,-.0017;2.5869,-1.9202,-.3856;-1.3845,-2.1571,-.0689;-.7288,-2.4371,.603;-3.0388,1.7059,-.5652;-2.9372,1.0148,.128;-2.8846,1.2443,-1.3992;.6443,-2.6184,1.791;1.4242,-2.7714,1.2078;.6956,-3.2699,2.5009;-2.5977,-.1907,1.3791;-2.2965,-.9801,.8666;-3.3317,-.4877,1.9313; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 938.7257195799 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0293190996 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394634 0.000000 1.414506 2.298653 0.000000 1.410154 2.309415 2.305661 0.000000 1.489990 2.336118 2.390331 2.344699 0.000000 2.119420 2.535797 2.757521 3.257257 1.029173 0.000000 2.157260 3.278632 2.680814 2.694178 1.037605 1.677714 0.000000 4.302207 5.307689 4.122044 3.279885 5.157741 6.075374 4.943414 0.000000 3.058482 4.180427 1.902232 3.481916 3.527568 3.919157 3.217876 3.826348 0.000000 3.491144 4.727620 3.653040 3.753549 2.533417 2.988316 1.497429 5.113486 3.380171 0.000000 3.806833 4.997401 3.658971 4.313298 2.910441 3.105937 1.973956 5.555135 3.122049 0.980839 0.000000 3.417526 3.433517 3.754067 4.691635 2.546406 1.517573 3.029398 7.467176 4.815759 4.042581 3.875153 0.000000 3.605552 3.754820 3.552774 4.944417 2.929256 1.997070 3.245110 7.426766 4.364088 4.075652 3.689128 0.991698 0.000000 3.629394 4.979236 3.654235 3.599078 3.025628 3.667047 2.043269 4.334585 3.072950 0.983402 1.551336 4.841640 4.813458 0.000000 3.587330 3.214160 3.991213 4.893680 3.010501 2.048454 3.708405 7.819814 5.309058 4.877483 4.762952 0.966179 1.561160 5.621469 0.000000 3.944907 5.031149 4.018160 2.812150 4.599089 5.572869 4.328220 0.965703 3.855715 4.468883 5.038193 7.026516 7.079404 3.706918 7.425838 0.000000 3.032048 4.070774 3.262633 1.851023 3.794985 4.766200 3.684268 1.536386 3.505654 4.119517 4.700945 6.224111 6.327208 3.521469 6.560584 0.971629 0.000000 3.943548 5.121144 2.862129 4.259802 4.220264 4.596451 3.714607 4.079785 0.970588 3.477835 3.095064 5.428649 4.911957 3.052460 6.016250 4.133825 3.991069 0.000000 4.006720 5.311712 3.197075 4.049348 4.175016 4.715611 3.522920 3.568631 1.533518 3.057118 2.875957 5.727553 5.343513 2.407781 6.372031 3.498745 3.498321 0.979727 0.000000 4.362293 4.725695 3.720640 5.649655 3.989288 3.314084 4.030750 7.503976 3.891963 4.471946 3.778339 2.703328 1.716461 5.030751 3.159558 7.319779 6.695462 4.231576 4.885256 0.000000 4.288072 4.930273 3.588108 5.438911 3.818876 3.318513 3.613271 7.019915 3.359065 3.769119 2.972984 3.049933 2.170599 4.275597 3.706717 6.809116 6.276391 3.537046 4.125329 0.984143 0.000000 4.113305 4.401001 3.264648 5.394645 4.083795 3.528442 4.229891 7.112539 3.509403 4.802221 4.171658 3.129346 2.201915 5.222501 3.399562 7.036844 6.401460 3.948407 4.712689 0.965585 1.545241 0.000000 4.381643 5.768210 4.127583 3.949550 4.323910 5.094375 3.520486 3.179267 3.061933 2.759995 3.085027 6.342049 6.210429 1.782908 7.035916 2.732110 2.999760 2.790790 1.824763 6.149589 5.365935 6.127956 0.000000 4.128909 5.461375 3.984521 3.424455 4.327884 5.209761 3.694729 2.262000 3.201168 3.286635 3.749505 6.569673 6.509945 2.354981 7.165746 1.756510 2.148327 3.145879 2.261208 6.565755 5.875671 6.441194 0.985780 0.000000 5.329029 6.713822 5.086933 4.824310 5.203478 5.963868 4.347732 3.655190 3.912453 3.390660 3.695826 7.184440 7.049813 2.434579 7.916348 3.238234 3.705502 3.488461 2.514871 6.935855 6.098089 6.957538 0.964914 1.565746 0.000000 4.566697 5.597481 3.893682 5.358090 3.980659 3.857326 3.332156 6.337482 2.960678 2.789447 1.832668 4.117067 3.499431 3.101341 4.945744 6.065058 5.743251 2.726809 3.023514 2.751706 1.770187 3.140111 4.071180 4.781795 4.646087 0.000000 4.295628 5.408165 3.426200 4.957705 4.008801 4.072606 3.376238 5.556446 2.127843 2.894395 2.092241 4.561960 3.946576 2.911384 5.309788 5.387701 5.128243 1.758502 2.156405 3.133013 2.221611 3.229204 3.491006 4.143551 4.106930 0.988195 0.000000 5.524175 6.561592 4.815217 6.266120 4.907199 4.764153 4.202677 6.991613 3.690865 3.440991 2.475067 4.907008 4.255411 3.690268 5.751304 6.742501 6.515290 3.252583 3.512781 3.336185 2.380092 3.780450 4.513135 5.325174 4.927898 0.965329 1.564491 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0259,-1.7075,-.1713;.7528,-2.8561,-.4831;.0874,-.7936,-1.2491;-1.3215,-2.0242,.0987;.6108,-1.1095,1.0617;1.6349,-1.0161,1.0224;.2081,-.2018,1.3628;-4.0308,-.6524,-1.1404;-.5845,.9638,-1.5299;-.2736,1.1363,1.8315;.3022,1.7698,1.353;3.1394,-.8366,.9364;3.25,-.1454,.234;-1.1722,1.3011,1.4674;3.5338,-1.6418,.5764;-3.7925,-.7169,-.2068;-2.9685,-1.2317,-.1935;-.8641,1.893,-1.5112;-1.5666,1.9099,-.8285;3.2551,1.1293,-.9155;2.5483,1.7342,-.5944;2.9129,.7657,-1.742;-2.6846,1.6499,.5901;-3.1842,.8397,.3339;-3.3324,2.2828,.9228;1.2143,2.6957,.0608;.4797,2.5442,-.5826;1.3328,3.6519,.1194; 0.6239805 0.4830105 0.3437187 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.50D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558373697143 -936.558373697 1 9.335188466803e+02 -4.097542042467e+03 1.288756393476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT196.100S Fri May 5 12:35:49 2023 -24.65654 -24.65378 -24.64981 -19.16328 -19.13549 -19.13409 -19.13251 -19.13193 -19.12853 -19.12662 -19.12202 -6.87279 -1.21094 -1.16824 -1.16494 -1.06422 -1.03169 -1.02744 -1.02469 -1.01505 -1.01192 -1.00758 -1.00158 -0.59770 -0.58134 -0.54947 -0.54731 -0.54483 -0.54164 -0.53919 -0.53322 -0.53140 -0.52354 -0.50855 -0.50197 -0.44611 -0.44028 -0.43091 -0.42792 -0.41871 -0.41371 -0.40676 -0.40234 -0.39924 -0.39604 -0.39021 -0.37861 -0.37719 -0.37104 -0.33861 -0.33367 -0.33187 -0.33056 -0.32933 -0.32453 -0.32164 -0.00517 0.01543 0.02485 0.03399 0.05739 0.06311 0.07857 0.08460 0.08999 0.10657 0.11327 0.12410 0.12902 0.13508 0.13832 0.14323 0.15080 0.15630 0.16117 0.16866 0.17197 0.17461 0.18239 0.18934 0.19841 0.19971 0.20751 0.20940 0.21208 0.22033 0.22782 0.23127 0.23681 0.24136 0.24890 0.25090 0.25677 0.26258 0.26472 0.27429 0.27709 0.28143 0.28507 0.28781 0.29377 0.29654 0.30006 0.30704 0.30890 0.31854 0.32476 0.33571 0.34783 0.35224 0.36271 0.37379 0.37919 0.39419 0.40306 0.43014 0.43578 0.45163 0.46346 0.46759 0.48603 0.49676 0.49880 0.51084 0.52162 0.53126 0.54821 0.55474 0.55884 0.57388 0.58493 0.59156 0.59494 0.60540 0.61160 0.61481 0.62943 0.63483 0.64949 0.66001 0.67182 0.68885 0.71576 0.78791 0.94416 0.95405 0.96476 0.96784 0.97205 0.98223 0.98607 1.00440 1.00567 1.01219 1.02354 1.03026 1.04658 1.05463 1.06382 1.06917 1.07827 1.08306 1.09721 1.11106 1.11279 1.12746 1.12831 1.13352 1.16793 1.17447 1.23701 1.25159 1.25655 1.26564 1.27374 1.29016 1.29978 1.30862 1.31650 1.32351 1.33270 1.34460 1.35086 1.35463 1.36404 1.37655 1.38659 1.39268 1.40557 1.41042 1.41342 1.42771 1.44063 1.45274 1.45968 1.46982 1.48386 1.48815 1.49967 1.51768 1.54190 1.57517 1.57943 1.59021 1.59700 1.61113 1.61695 1.63695 1.64314 1.64793 1.66953 1.68974 1.70202 1.72065 1.73744 1.75868 1.76927 1.81509 1.83965 1.85207 1.87601 1.99593 2.00169 2.01516 2.02855 2.03481 2.04742 2.05438 2.08279 2.11999 2.19058 2.21206 2.23994 2.27402 2.28898 2.30435 2.34071 2.34762 2.37545 2.39219 2.41350 2.42326 2.43964 2.47358 2.55430 2.58284 2.60176 2.62901 2.65048 2.69281 2.70148 2.72289 2.73554 2.74221 2.78004 2.80066 2.80605 2.85695 2.89021 2.91381 3.07416 3.07529 3.08878 3.09848 3.11356 3.12575 3.12876 3.14070 3.14829 3.15018 3.15479 3.17212 3.17851 3.18324 3.22157 3.28295 3.30152 3.30487 3.31941 3.32434 3.33146 3.33809 3.36878 3.45876 3.60763 3.67563 3.69254 3.71176 3.71449 3.72862 3.74326 3.77889 3.79626 3.79887 3.80822 3.81702 3.83136 3.83706 3.87522 3.89026 3.90677 3.90742 3.92325 3.92966 3.93645 3.94082 3.94802 3.96000 3.97161 4.08183 4.23551 4.25056 4.39051 4.65000 4.66608 4.99532 5.00180 5.00428 5.00965 5.02590 5.04764 5.07281 5.09974 5.35478 5.38428 5.40136 5.40423 5.43699 5.46180 5.48079 5.56096 5.63609 5.65057 5.65744 5.66911 5.67794 5.68000 5.73678 5.78574 6.30382 6.32761 6.34929 6.39937 6.43149 6.45105 6.46961 6.64366 6.66743 14.55886 49.87289 49.88131 49.89932 49.91547 49.92616 49.93662 49.94803 49.98140 66.82825 66.83689 66.84714 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.015747 -0.430877 -0.424512 -0.447010 -0.918009 0.578016 0.591381 0.319031 0.308427 -0.774279 0.369616 -0.767842 0.450858 0.422723 0.327088 -0.676473 0.349143 -0.661454 0.366926 -0.678519 0.390977 0.299104 -0.796926 0.437317 0.351010 -0.742467 0.395667 0.345337 -0.00000 -1.8679 6.7012 -1.5782 7.1335 -67.7425 -72.6424 -83.5266 -11.4131 -0.6263 4.7755 6.8946 1.9948 -8.8894 -11.4131 -0.6263 4.7755 -59.9486 95.5326 -22.2967 6.1860 2.2017 -29.2140 -8.4844 -12.2943 20.7830 -17.6130 -2010.1799 -1179.6873 -541.3405 -307.3685 63.6203 8.9651 36.4624 -32.3099 15.7388 -460.2589 -374.0930 -338.5091 79.3169 -8.4083 18.1116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-329 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5583737 RMSD=1.355e-09 Dipole=-1.6904872,-1.9930814,1.02296 Quadrupole=-7.2393153,6.6357728,0.6035425,-1.9673258,-1.4647006,-8.1536992 PG=C01 [X(B1F3H16O8)] 0 1.1743426686 0.6809456618 -1.0430596975 0 1.454379664 1.6285905598 -2.027210058 0 0.080698034 -0.1204687556 -1.446178412 0 2.2951120886 -0.140880229 -0.8042867859 0 0.8605963579 1.4045820539 0.2210536715 0 0.1761696121 2.1630545443 0.0966526687 0 0.5585530909 0.8155287388 1.020059392 0 2.4435704742 -3.4159250595 -0.7058766226 0 -0.8893732962 -1.5380280252 -0.6288821775 0 0.0567111149 0.0466347174 2.2029590962 0 -0.9151143438 0.0286114714 2.0715195112 0 -0.8700193147 3.2470370384 -0.0863759982 0 -1.6928836321 2.7393469295 -0.3068528209 0 0.331521871 -0.8936228464 2.1165105769 0 -0.6585978939 3.7601935773 -0.8772443823 0 2.6975151928 -2.8058510141 -0.0016719726 0 2.5868860455 -1.9201532118 -0.3855503176 0 -1.3845392619 -2.1571458978 -0.0689307742 0 -0.7287996914 -2.4371237073 0.6029945665 0 -3.0388132883 1.7059245331 -0.5652153126 0 -2.937194187 1.0147901932 0.1279976162 0 -2.8846019305 1.2443441827 -1.3991920864 0 0.6443310126 -2.618431988 1.7910175649 0 1.424217447 -2.7714469385 1.2078142073 0 0.6955743933 -3.269935925 2.5009301414 0 -2.5977012112 -0.1906699668 1.3790667566 0 -2.2964808826 -0.9800816028 0.8665969467 0 -3.3316694644 -0.4876738722 1.931280103 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1743,.6809,-1.0431;1.4544,1.6286,-2.0272;.0807,-.1205,-1.4462;2.2951,-.1409,-.8043;.8606,1.4046,.2211;.1762,2.1631,.0967;.5586,.8155,1.0201;2.4436,-3.4159,-.7059;-.8894,-1.538,-.6289;.0567,.0466,2.203;-.9151,.0286,2.0715;-.87,3.247,-.0864;-1.6929,2.7393,-.3069;.3315,-.8936,2.1165;-.6586,3.7602,-.8772;2.6975,-2.8059,-.0017;2.5869,-1.9202,-.3856;-1.3845,-2.1571,-.0689;-.7288,-2.4371,.603;-3.0388,1.7059,-.5652;-2.9372,1.0148,.128;-2.8846,1.2443,-1.3992;.6443,-2.6184,1.791;1.4242,-2.7714,1.2078;.6956,-3.2699,2.5009;-2.5977,-.1907,1.3791;-2.2965,-.9801,.8666;-3.3317,-.4877,1.9313; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 938.7257195799 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0293190996 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394634 0.000000 1.414506 2.298653 0.000000 1.410154 2.309415 2.305661 0.000000 1.489990 2.336118 2.390331 2.344699 0.000000 2.119420 2.535797 2.757521 3.257257 1.029173 0.000000 2.157260 3.278632 2.680814 2.694178 1.037605 1.677714 0.000000 4.302207 5.307689 4.122044 3.279885 5.157741 6.075374 4.943414 0.000000 3.058482 4.180427 1.902232 3.481916 3.527568 3.919157 3.217876 3.826348 0.000000 3.491144 4.727620 3.653040 3.753549 2.533417 2.988316 1.497429 5.113486 3.380171 0.000000 3.806833 4.997401 3.658971 4.313298 2.910441 3.105937 1.973956 5.555135 3.122049 0.980839 0.000000 3.417526 3.433517 3.754067 4.691635 2.546406 1.517573 3.029398 7.467176 4.815759 4.042581 3.875153 0.000000 3.605552 3.754820 3.552774 4.944417 2.929256 1.997070 3.245110 7.426766 4.364088 4.075652 3.689128 0.991698 0.000000 3.629394 4.979236 3.654235 3.599078 3.025628 3.667047 2.043269 4.334585 3.072950 0.983402 1.551336 4.841640 4.813458 0.000000 3.587330 3.214160 3.991213 4.893680 3.010501 2.048454 3.708405 7.819814 5.309058 4.877483 4.762952 0.966179 1.561160 5.621469 0.000000 3.944907 5.031149 4.018160 2.812150 4.599089 5.572869 4.328220 0.965703 3.855715 4.468883 5.038193 7.026516 7.079404 3.706918 7.425838 0.000000 3.032048 4.070774 3.262633 1.851023 3.794985 4.766200 3.684268 1.536386 3.505654 4.119517 4.700945 6.224111 6.327208 3.521469 6.560584 0.971629 0.000000 3.943548 5.121144 2.862129 4.259802 4.220264 4.596451 3.714607 4.079785 0.970588 3.477835 3.095064 5.428649 4.911957 3.052460 6.016250 4.133825 3.991069 0.000000 4.006720 5.311712 3.197075 4.049348 4.175016 4.715611 3.522920 3.568631 1.533518 3.057118 2.875957 5.727553 5.343513 2.407781 6.372031 3.498745 3.498321 0.979727 0.000000 4.362293 4.725695 3.720640 5.649655 3.989288 3.314084 4.030750 7.503976 3.891963 4.471946 3.778339 2.703328 1.716461 5.030751 3.159558 7.319779 6.695462 4.231576 4.885256 0.000000 4.288072 4.930273 3.588108 5.438911 3.818876 3.318513 3.613271 7.019915 3.359065 3.769119 2.972984 3.049933 2.170599 4.275597 3.706717 6.809116 6.276391 3.537046 4.125329 0.984143 0.000000 4.113305 4.401001 3.264648 5.394645 4.083795 3.528442 4.229891 7.112539 3.509403 4.802221 4.171658 3.129346 2.201915 5.222501 3.399562 7.036844 6.401460 3.948407 4.712689 0.965585 1.545241 0.000000 4.381643 5.768210 4.127583 3.949550 4.323910 5.094375 3.520486 3.179267 3.061933 2.759995 3.085027 6.342049 6.210429 1.782908 7.035916 2.732110 2.999760 2.790790 1.824763 6.149589 5.365935 6.127956 0.000000 4.128909 5.461375 3.984521 3.424455 4.327884 5.209761 3.694729 2.262000 3.201168 3.286635 3.749505 6.569673 6.509945 2.354981 7.165746 1.756510 2.148327 3.145879 2.261208 6.565755 5.875671 6.441194 0.985780 0.000000 5.329029 6.713822 5.086933 4.824310 5.203478 5.963868 4.347732 3.655190 3.912453 3.390660 3.695826 7.184440 7.049813 2.434579 7.916348 3.238234 3.705502 3.488461 2.514871 6.935855 6.098089 6.957538 0.964914 1.565746 0.000000 4.566697 5.597481 3.893682 5.358090 3.980659 3.857326 3.332156 6.337482 2.960678 2.789447 1.832668 4.117067 3.499431 3.101341 4.945744 6.065058 5.743251 2.726809 3.023514 2.751706 1.770187 3.140111 4.071180 4.781795 4.646087 0.000000 4.295628 5.408165 3.426200 4.957705 4.008801 4.072606 3.376238 5.556446 2.127843 2.894395 2.092241 4.561960 3.946576 2.911384 5.309788 5.387701 5.128243 1.758502 2.156405 3.133013 2.221611 3.229204 3.491006 4.143551 4.106930 0.988195 0.000000 5.524175 6.561592 4.815217 6.266120 4.907199 4.764153 4.202677 6.991613 3.690865 3.440991 2.475067 4.907008 4.255411 3.690268 5.751304 6.742501 6.515290 3.252583 3.512781 3.336185 2.380092 3.780450 4.513135 5.325174 4.927898 0.965329 1.564491 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0259,-1.7075,-.1713;.7528,-2.8561,-.4831;.0874,-.7936,-1.2491;-1.3215,-2.0242,.0987;.6108,-1.1095,1.0617;1.6349,-1.0161,1.0224;.2081,-.2018,1.3628;-4.0308,-.6524,-1.1404;-.5845,.9638,-1.5299;-.2736,1.1363,1.8315;.3022,1.7698,1.353;3.1394,-.8366,.9364;3.25,-.1454,.234;-1.1722,1.3011,1.4674;3.5338,-1.6418,.5764;-3.7925,-.7169,-.2068;-2.9685,-1.2317,-.1935;-.8641,1.893,-1.5112;-1.5666,1.9099,-.8285;3.2551,1.1293,-.9155;2.5483,1.7342,-.5944;2.9129,.7657,-1.742;-2.6846,1.6499,.5901;-3.1842,.8397,.3339;-3.3324,2.2828,.9228;1.2143,2.6957,.0608;.4797,2.5442,-.5826;1.3328,3.6519,.1194; 0.6239805 0.4830105 0.3437187 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.50D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558373697144 -936.558373697 1 9.335188466803e+02 -4.097542042467e+03 1.288756393476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7842 159.28 0.0392 0.000 56 57 0.68095 56 59 0.12966 -936.272309879 2 Singlet-A 7.8385 158.17 0.0345 0.000 55 57 0.64936 55 58 0.21787 55 59 0.11259 3 Singlet-A 7.9772 155.42 0.0677 0.000 53 57 0.25108 53 58 -0.21681 54 57 0.57459 54 58 -0.17323 4 Singlet-A 8.0282 154.44 0.0307 0.000 51 57 -0.10101 51 58 0.13667 52 57 -0.14227 53 57 0.56150 54 57 -0.28804 54 58 -0.10533 54 59 -0.10717 5 Singlet-A 8.0890 153.28 0.0387 0.000 50 58 -0.10261 51 57 -0.30345 52 57 0.58900 6 Singlet-A 8.1220 152.65 0.0959 0.000 51 57 0.55123 51 58 -0.16944 52 57 0.31197 53 57 0.19218 7 Singlet-A 8.2395 150.47 0.0949 0.000 50 57 0.64658 50 58 0.18040 52 58 -0.11477 8 Singlet-A 8.5442 145.11 0.0013 0.000 56 58 0.69082 9 Singlet-A 8.6246 143.76 0.0162 0.000 55 57 -0.23949 55 58 0.64128 10 Singlet-A 8.7059 142.41 0.0094 0.000 53 57 0.23567 53 58 0.34974 54 57 0.19774 54 58 0.49846 11 Singlet-A 8.7716 141.35 0.0218 0.000 51 57 0.16307 51 58 0.17379 53 58 -0.30352 54 58 0.21444 56 57 -0.12507 56 59 0.50619 12 Singlet-A 8.7902 141.05 0.0121 0.000 49 57 -0.10437 50 57 0.15513 50 58 -0.11657 52 58 0.49477 53 58 -0.23272 54 58 0.18998 56 59 -0.26508 13 Singlet-A 8.8051 140.81 0.0042 0.000 51 57 -0.12668 51 58 -0.22327 52 58 0.39815 53 58 0.22981 54 58 -0.25139 56 59 0.34853 14 Singlet-A 8.8320 140.38 0.0106 0.000 50 58 0.10063 51 57 0.14186 51 58 0.51563 52 58 0.20701 53 58 0.24034 54 58 -0.10680 55 59 0.18517 15 Singlet-A 8.8575 139.98 0.0077 0.000 51 58 -0.19933 53 58 -0.13394 55 57 -0.10782 55 59 0.59832 55 61 0.11684 16 Singlet-A 8.9283 138.87 0.0211 0.000 50 57 -0.18252 50 58 0.39282 53 59 -0.25348 53 61 -0.10945 54 57 -0.10218 54 59 0.37474 55 60 -0.12423 17 Singlet-A 8.9691 138.23 0.0077 0.000 49 57 0.10800 50 58 0.45708 53 58 -0.12259 53 59 0.22952 54 59 -0.32143 55 59 -0.18043 18 Singlet-A 9.0204 137.45 0.0028 0.000 49 57 0.10382 52 59 0.13158 56 60 0.64689 19 Singlet-A 9.0457 137.06 0.0112 0.000 49 57 0.18829 50 58 -0.11737 52 59 0.55660 53 59 0.22050 54 59 0.16876 20 Singlet-A 9.0562 136.91 0.0129 0.000 52 59 -0.27968 53 59 0.44828 54 59 0.34200 56 60 0.18939 PT9145.200S Fri May 5 12:54:54 2023 -24.65654 -24.65378 -24.64981 -19.16328 -19.13549 -19.13409 -19.13251 -19.13193 -19.12853 -19.12662 -19.12202 -6.87279 -1.21094 -1.16824 -1.16494 -1.06422 -1.03169 -1.02744 -1.02469 -1.01505 -1.01192 -1.00758 -1.00158 -0.59770 -0.58134 -0.54947 -0.54731 -0.54483 -0.54164 -0.53919 -0.53322 -0.53140 -0.52354 -0.50855 -0.50197 -0.44611 -0.44028 -0.43091 -0.42792 -0.41871 -0.41371 -0.40676 -0.40234 -0.39924 -0.39604 -0.39021 -0.37861 -0.37719 -0.37104 -0.33861 -0.33367 -0.33187 -0.33056 -0.32933 -0.32453 -0.32164 -0.00517 0.01543 0.02485 0.03399 0.05739 0.06311 0.07857 0.08460 0.08999 0.10657 0.11327 0.12410 0.12902 0.13508 0.13832 0.14323 0.15080 0.15630 0.16117 0.16866 0.17197 0.17461 0.18239 0.18934 0.19841 0.19971 0.20751 0.20940 0.21208 0.22033 0.22782 0.23127 0.23681 0.24136 0.24890 0.25090 0.25677 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1.83965 1.85207 1.87601 1.99593 2.00169 2.01516 2.02855 2.03481 2.04742 2.05438 2.08279 2.11999 2.19058 2.21206 2.23994 2.27402 2.28898 2.30435 2.34071 2.34762 2.37545 2.39219 2.41350 2.42326 2.43964 2.47358 2.55430 2.58284 2.60176 2.62901 2.65048 2.69281 2.70148 2.72289 2.73554 2.74221 2.78004 2.80066 2.80605 2.85695 2.89021 2.91381 3.07416 3.07529 3.08878 3.09848 3.11356 3.12575 3.12876 3.14070 3.14829 3.15018 3.15479 3.17212 3.17851 3.18324 3.22157 3.28295 3.30152 3.30487 3.31941 3.32434 3.33146 3.33809 3.36878 3.45876 3.60763 3.67563 3.69254 3.71176 3.71449 3.72862 3.74326 3.77889 3.79626 3.79887 3.80822 3.81702 3.83136 3.83706 3.87522 3.89026 3.90677 3.90742 3.92325 3.92966 3.93645 3.94082 3.94802 3.96000 3.97161 4.08183 4.23551 4.25056 4.39051 4.65000 4.66608 4.99532 5.00180 5.00428 5.00965 5.02590 5.04764 5.07281 5.09974 5.35478 5.38428 5.40136 5.40423 5.43699 5.46180 5.48079 5.56096 5.63609 5.65057 5.65744 5.66911 5.67794 5.68000 5.73678 5.78574 6.30382 6.32761 6.34929 6.39937 6.43149 6.45105 6.46961 6.64366 6.66743 14.55886 49.87289 49.88131 49.89932 49.91547 49.92616 49.93662 49.94803 49.98140 66.82825 66.83689 66.84714 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.015747 -0.430877 -0.424512 -0.447010 -0.918009 0.578016 0.591381 0.319031 0.308427 -0.774279 0.369616 -0.767842 0.450858 0.422723 0.327088 -0.676473 0.349143 -0.661454 0.366926 -0.678519 0.390977 0.299104 -0.796926 0.437317 0.351010 -0.742467 0.395667 0.345337 -0.00000 -1.8679 6.7012 -1.5782 7.1335 -67.7425 -72.6424 -83.5266 -11.4131 -0.6263 4.7755 6.8946 1.9948 -8.8894 -11.4131 -0.6263 4.7755 -59.9486 95.5326 -22.2967 6.1860 2.2017 -29.2140 -8.4844 -12.2943 20.7830 -17.6130 -2010.1799 -1179.6873 -541.3405 -307.3685 63.6203 8.9651 36.4624 -32.3099 15.7388 -460.2589 -374.0930 -338.5091 79.3169 -8.4083 18.1116 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-329 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5583737 RMSD=1.355e-09 PG=C01 [X(B1F3H16O8)] 0 1.1743426686 0.6809456618 -1.0430596975 0 1.454379664 1.6285905598 -2.027210058 0 0.080698034 -0.1204687556 -1.446178412 0 2.2951120886 -0.140880229 -0.8042867859 0 0.8605963579 1.4045820539 0.2210536715 0 0.1761696121 2.1630545443 0.0966526687 0 0.5585530909 0.8155287388 1.020059392 0 2.4435704742 -3.4159250595 -0.7058766226 0 -0.8893732962 -1.5380280252 -0.6288821775 0 0.0567111149 0.0466347174 2.2029590962 0 -0.9151143438 0.0286114714 2.0715195112 0 -0.8700193147 3.2470370384 -0.0863759982 0 -1.6928836321 2.7393469295 -0.3068528209 0 0.331521871 -0.8936228464 2.1165105769 0 -0.6585978939 3.7601935773 -0.8772443823 0 2.6975151928 -2.8058510141 -0.0016719726 0 2.5868860455 -1.9201532118 -0.3855503176 0 -1.3845392619 -2.1571458978 -0.0689307742 0 -0.7287996914 -2.4371237073 0.6029945665 0 -3.0388132883 1.7059245331 -0.5652153126 0 -2.937194187 1.0147901932 0.1279976162 0 -2.8846019305 1.2443441827 -1.3991920864 0 0.6443310126 -2.618431988 1.7910175649 0 1.424217447 -2.7714469385 1.2078142073 0 0.6955743933 -3.269935925 2.5009301414 0 -2.5977012112 -0.1906699668 1.3790667566 0 -2.2964808826 -0.9800816028 0.8665969467 0 -3.3316694644 -0.4876738722 1.931280103 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1743,.6809,-1.0431;1.4544,1.6286,-2.0272;.0807,-.1205,-1.4462;2.2951,-.1409,-.8043;.8606,1.4046,.2211;.1762,2.1631,.0967;.5586,.8155,1.0201;2.4436,-3.4159,-.7059;-.8894,-1.538,-.6289;.0567,.0466,2.203;-.9151,.0286,2.0715;-.87,3.247,-.0864;-1.6929,2.7393,-.3069;.3315,-.8936,2.1165;-.6586,3.7602,-.8772;2.6975,-2.8059,-.0017;2.5869,-1.9202,-.3856;-1.3845,-2.1571,-.0689;-.7288,-2.4371,.603;-3.0388,1.7059,-.5652;-2.9372,1.0148,.128;-2.8846,1.2443,-1.3992;.6443,-2.6184,1.791;1.4242,-2.7714,1.2078;.6956,-3.2699,2.5009;-2.5977,-.1907,1.3791;-2.2965,-.9801,.8666;-3.3317,-.4877,1.9313; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 938.7257195799 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0293190996 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394634 0.000000 1.414506 2.298653 0.000000 1.410154 2.309415 2.305661 0.000000 1.489990 2.336118 2.390331 2.344699 0.000000 2.119420 2.535797 2.757521 3.257257 1.029173 0.000000 2.157260 3.278632 2.680814 2.694178 1.037605 1.677714 0.000000 4.302207 5.307689 4.122044 3.279885 5.157741 6.075374 4.943414 0.000000 3.058482 4.180427 1.902232 3.481916 3.527568 3.919157 3.217876 3.826348 0.000000 3.491144 4.727620 3.653040 3.753549 2.533417 2.988316 1.497429 5.113486 3.380171 0.000000 3.806833 4.997401 3.658971 4.313298 2.910441 3.105937 1.973956 5.555135 3.122049 0.980839 0.000000 3.417526 3.433517 3.754067 4.691635 2.546406 1.517573 3.029398 7.467176 4.815759 4.042581 3.875153 0.000000 3.605552 3.754820 3.552774 4.944417 2.929256 1.997070 3.245110 7.426766 4.364088 4.075652 3.689128 0.991698 0.000000 3.629394 4.979236 3.654235 3.599078 3.025628 3.667047 2.043269 4.334585 3.072950 0.983402 1.551336 4.841640 4.813458 0.000000 3.587330 3.214160 3.991213 4.893680 3.010501 2.048454 3.708405 7.819814 5.309058 4.877483 4.762952 0.966179 1.561160 5.621469 0.000000 3.944907 5.031149 4.018160 2.812150 4.599089 5.572869 4.328220 0.965703 3.855715 4.468883 5.038193 7.026516 7.079404 3.706918 7.425838 0.000000 3.032048 4.070774 3.262633 1.851023 3.794985 4.766200 3.684268 1.536386 3.505654 4.119517 4.700945 6.224111 6.327208 3.521469 6.560584 0.971629 0.000000 3.943548 5.121144 2.862129 4.259802 4.220264 4.596451 3.714607 4.079785 0.970588 3.477835 3.095064 5.428649 4.911957 3.052460 6.016250 4.133825 3.991069 0.000000 4.006720 5.311712 3.197075 4.049348 4.175016 4.715611 3.522920 3.568631 1.533518 3.057118 2.875957 5.727553 5.343513 2.407781 6.372031 3.498745 3.498321 0.979727 0.000000 4.362293 4.725695 3.720640 5.649655 3.989288 3.314084 4.030750 7.503976 3.891963 4.471946 3.778339 2.703328 1.716461 5.030751 3.159558 7.319779 6.695462 4.231576 4.885256 0.000000 4.288072 4.930273 3.588108 5.438911 3.818876 3.318513 3.613271 7.019915 3.359065 3.769119 2.972984 3.049933 2.170599 4.275597 3.706717 6.809116 6.276391 3.537046 4.125329 0.984143 0.000000 4.113305 4.401001 3.264648 5.394645 4.083795 3.528442 4.229891 7.112539 3.509403 4.802221 4.171658 3.129346 2.201915 5.222501 3.399562 7.036844 6.401460 3.948407 4.712689 0.965585 1.545241 0.000000 4.381643 5.768210 4.127583 3.949550 4.323910 5.094375 3.520486 3.179267 3.061933 2.759995 3.085027 6.342049 6.210429 1.782908 7.035916 2.732110 2.999760 2.790790 1.824763 6.149589 5.365935 6.127956 0.000000 4.128909 5.461375 3.984521 3.424455 4.327884 5.209761 3.694729 2.262000 3.201168 3.286635 3.749505 6.569673 6.509945 2.354981 7.165746 1.756510 2.148327 3.145879 2.261208 6.565755 5.875671 6.441194 0.985780 0.000000 5.329029 6.713822 5.086933 4.824310 5.203478 5.963868 4.347732 3.655190 3.912453 3.390660 3.695826 7.184440 7.049813 2.434579 7.916348 3.238234 3.705502 3.488461 2.514871 6.935855 6.098089 6.957538 0.964914 1.565746 0.000000 4.566697 5.597481 3.893682 5.358090 3.980659 3.857326 3.332156 6.337482 2.960678 2.789447 1.832668 4.117067 3.499431 3.101341 4.945744 6.065058 5.743251 2.726809 3.023514 2.751706 1.770187 3.140111 4.071180 4.781795 4.646087 0.000000 4.295628 5.408165 3.426200 4.957705 4.008801 4.072606 3.376238 5.556446 2.127843 2.894395 2.092241 4.561960 3.946576 2.911384 5.309788 5.387701 5.128243 1.758502 2.156405 3.133013 2.221611 3.229204 3.491006 4.143551 4.106930 0.988195 0.000000 5.524175 6.561592 4.815217 6.266120 4.907199 4.764153 4.202677 6.991613 3.690865 3.440991 2.475067 4.907008 4.255411 3.690268 5.751304 6.742501 6.515290 3.252583 3.512781 3.336185 2.380092 3.780450 4.513135 5.325174 4.927898 0.965329 1.564491 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0259,-1.7075,-.1713;.7528,-2.8561,-.4831;.0874,-.7936,-1.2491;-1.3215,-2.0242,.0987;.6108,-1.1095,1.0617;1.6349,-1.0161,1.0224;.2081,-.2018,1.3628;-4.0308,-.6524,-1.1404;-.5845,.9638,-1.5299;-.2736,1.1363,1.8315;.3022,1.7698,1.353;3.1394,-.8366,.9364;3.25,-.1454,.234;-1.1722,1.3011,1.4674;3.5338,-1.6418,.5764;-3.7925,-.7169,-.2068;-2.9685,-1.2317,-.1935;-.8641,1.893,-1.5112;-1.5666,1.9099,-.8285;3.2551,1.1293,-.9155;2.5483,1.7342,-.5944;2.9129,.7657,-1.742;-2.6846,1.6499,.5901;-3.1842,.8397,.3339;-3.3324,2.2828,.9228;1.2143,2.6957,.0608;.4797,2.5442,-.5826;1.3328,3.6519,.1194; 0.6239805 0.4830105 0.3437187 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.95D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 678 678 678 678 678 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564576602548 -936.601951213856 -0.037374611308 -936.602119175990 -0.000167962134 -936.602274918297 -0.000155742307 -936.602284686795 -0.000009768497 -936.602285571977 -0.000000885182 -936.602285607727 -0.000000035750 -936.602285618638 -0.000000010912 -936.602285618673 -0.000000000035 -936.602285618747 -0.000000000074 -936.602285619 10 9.333968094740e+02 -4.097846923077e+03 1.289139399371e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4609.300S Fri May 5 13:04:31 2023 -24.65459 -24.65176 -24.64775 -19.16113 -19.13511 -19.13379 -19.13207 -19.13161 -19.12824 -19.12643 -19.12179 -6.86215 -1.20699 -1.16510 -1.16165 -1.06191 -1.03065 -1.02632 -1.02355 -1.01395 -1.01071 -1.00643 -1.00046 -0.59419 -0.57904 -0.54811 -0.54500 -0.54347 -0.54006 -0.53782 -0.53213 -0.53027 -0.52159 -0.50581 -0.49916 -0.44574 -0.43956 -0.42969 -0.42674 -0.41818 -0.41344 -0.40647 -0.40166 -0.39895 -0.39534 -0.39012 -0.37805 -0.37679 -0.37054 -0.33854 -0.33391 -0.33182 -0.33069 -0.32948 -0.32471 -0.32173 -0.00566 0.01485 0.02419 0.03309 0.05583 0.06124 0.07622 0.08237 0.08793 0.10474 0.11173 0.12320 0.12729 0.13281 0.13526 0.14002 0.14819 0.15386 0.15949 0.16674 0.16974 0.17136 0.17948 0.18657 0.19426 0.19670 0.20211 0.20570 0.20785 0.21567 0.22311 0.22443 0.23052 0.23750 0.24279 0.24496 0.25113 0.25366 0.25707 0.26362 0.27070 0.27541 0.27825 0.28103 0.28424 0.29212 0.29256 0.29953 0.30349 0.30640 0.31610 0.32691 0.33780 0.34040 0.34714 0.36241 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1.43244 1.44106 1.44570 1.45546 1.46848 1.47351 1.47897 1.48428 1.49335 1.50364 1.52159 1.52900 1.54292 1.55279 1.55803 1.56486 1.58331 1.58613 1.59595 1.60455 1.61932 1.62774 1.63466 1.64815 1.66012 1.67570 1.68460 1.70065 1.70376 1.73600 1.74642 1.76551 1.77643 1.79688 1.80578 1.81608 1.82384 1.84284 1.86226 1.89334 1.90024 1.94885 1.96168 1.98844 2.01289 2.01894 2.04760 2.07067 2.09184 2.10401 2.14506 2.17145 2.20913 2.23698 2.25326 2.26154 2.28221 2.29432 2.30380 2.32398 2.35671 2.36756 2.38757 2.42226 2.54365 2.61178 2.62579 2.64897 2.68907 2.70660 2.72342 2.73394 2.75682 2.78266 2.79243 2.79867 2.82141 2.82641 2.83509 2.85531 2.87223 2.88855 2.90288 2.95524 2.98469 3.01513 3.03814 3.11612 3.13395 3.14498 3.15655 3.17206 3.17683 3.21252 3.21791 3.23660 3.26127 3.27607 3.29364 3.30401 3.31644 3.33283 3.34487 3.35375 3.36088 3.38939 3.39220 3.39695 3.41400 3.42595 3.44498 3.44678 3.46752 3.47481 3.49172 3.49245 3.50466 3.50896 3.52161 3.53365 3.54587 3.56401 3.57240 3.59273 3.60190 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5.75878 5.76672 5.80327 5.81148 5.82111 5.84189 5.89101 5.89914 5.91412 5.95513 5.95903 6.10367 6.40657 6.43087 6.50189 6.50385 6.54318 6.55974 6.63881 6.64406 6.64663 6.64908 6.66398 6.70751 6.72097 6.75017 6.76145 6.78334 6.85905 6.90417 6.91981 6.94070 6.94859 6.95132 6.95699 6.98717 6.99650 6.99919 7.01105 7.01234 7.02621 7.04501 7.05664 7.06847 7.09171 7.10143 7.14711 7.15403 7.18298 7.22614 7.35032 7.36660 7.40123 7.44368 7.44796 7.65776 8.04719 8.05818 14.37332 14.37689 14.38189 14.38713 14.38858 14.39388 14.40055 14.40608 14.41902 14.42350 14.42748 14.43158 14.43678 14.44388 14.44631 14.45144 14.45768 14.47141 14.47985 14.49009 14.50408 14.50821 14.53130 14.58443 14.66952 14.67010 14.67859 14.68623 14.68693 14.70392 14.70664 14.77669 14.93843 15.04104 15.05315 15.05953 15.06485 15.06859 15.07651 15.09302 15.98713 19.32642 19.33988 19.35394 19.35832 19.37181 19.38881 19.39977 19.42326 19.44835 19.45922 19.50115 19.56154 19.58070 19.64472 19.65838 50.01586 50.02025 50.02856 50.04390 50.05295 50.06248 50.08757 50.12284 66.98748 67.06669 67.07233 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.278889 -0.474939 -0.508921 -0.430345 -1.219813 0.657128 0.747392 0.295429 0.365051 -0.854589 0.392442 -0.826345 0.526138 0.430798 0.292719 -0.731611 0.415074 -0.769175 0.393620 -0.748078 0.461257 0.283997 -0.749491 0.467472 0.305089 -0.758610 0.462153 0.297270 -0.00000 -1.7250 6.6927 -1.3297 7.0382 -66.4890 -72.2129 -82.5503 -11.0485 -0.6069 4.5331 7.2617 1.5378 -8.7995 -11.0485 -0.6069 4.5331 -58.2304 94.7725 -21.2669 6.2434 2.9986 -27.2406 -7.9821 -11.7184 20.6304 -16.9678 -1976.9835 -1176.1194 -534.5060 -297.1377 59.6861 8.7821 34.8851 -30.6181 14.7785 -457.9815 -371.4622 -335.7435 76.9026 -7.6887 16.7592 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-329 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF5water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6022856 RMSD=2.317e-09 Dipole=-1.6847298,-1.9057607,1.0942142 Quadrupole=-6.9914576,6.6441093,0.3473483,-2.1920073,-1.2861334,-7.9141418 PG=C01 [X(B1F3H16O8)] 0 1.1743426686 0.6809456618 -1.0430596975 0 1.454379664 1.6285905598 -2.027210058 0 0.080698034 -0.1204687556 -1.446178412 0 2.2951120886 -0.140880229 -0.8042867859 0 0.8605963579 1.4045820539 0.2210536715 0 0.1761696121 2.1630545443 0.0966526687 0 0.5585530909 0.8155287388 1.020059392 0 2.4435704742 -3.4159250595 -0.7058766226 0 -0.8893732962 -1.5380280252 -0.6288821775 0 0.0567111149 0.0466347174 2.2029590962 0 -0.9151143438 0.0286114714 2.0715195112 0 -0.8700193147 3.2470370384 -0.0863759982 0 -1.6928836321 2.7393469295 -0.3068528209 0 0.331521871 -0.8936228464 2.1165105769 0 -0.6585978939 3.7601935773 -0.8772443823 0 2.6975151928 -2.8058510141 -0.0016719726 0 2.5868860455 -1.9201532118 -0.3855503176 0 -1.3845392619 -2.1571458978 -0.0689307742 0 -0.7287996914 -2.4371237073 0.6029945665 0 -3.0388132883 1.7059245331 -0.5652153126 0 -2.937194187 1.0147901932 0.1279976162 0 -2.8846019305 1.2443441827 -1.3991920864 0 0.6443310126 -2.618431988 1.7910175649 0 1.424217447 -2.7714469385 1.2078142073 0 0.6955743933 -3.269935925 2.5009301414 0 -2.5977012112 -0.1906699668 1.3790667566 0 -2.2964808826 -0.9800816028 0.8665969467 0 -3.3316694644 -0.4876738722 1.931280103