Gaussian 16 GINC-CIBELES2-217 LAMSABHI Optimization 8h2O-BF3/ CONF34 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:.3132,-1.6619,.385;-.2617,-1.2506,-.8184;-.162,-2.924,.7153;1.705,-1.6812,.2603;-.0385,-.7149,1.4872;-.9314,-.1639,1.3804;.7067,-.0672,1.8159;2.0587,2.0918,-.3788;-1.5042,3.2199,-.7084;1.7085,.885,2.2897;1.3562,1.3111,3.0793;-2.1097,.6188,1.2136;-1.8195,1.3079,.5711;1.7247,1.5958,1.5909;-2.7077,.0152,.7173;1.6872,2.6534,.3252;.7367,2.6944,.1072;-1.0138,2.4252,-.474;-.7695,1.9974,-1.3314;-3.5369,-1.2751,-.1383;-3.4926,-2.0002,.4946;-2.8636,-1.4981,-.79;2.3834,.747,-1.647;2.3478,-.0673,-1.1321;3.206,.698,-2.1447;-.1535,1.2453,-2.7411;-.5837,.385,-2.759;.7595,1.0506,-2.4566; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084126/Gau-2701.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084126/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF34 #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/ CONF34 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 8 9 10 10 12 12 13 14 15 16 17 18 19 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 13 15 18 16 20 17 18 19 26 21 22 24 25 28 27 28 1.3956 1.3885 1.3975 1.4951 1.0546 1.0406 1.4244 1.4611 0.9741 1.8768 0.9628 0.9639 0.997 0.9858 0.9839 1.7291 1.6497 1.7563 0.9761 1.8639 0.9889 1.7124 0.9635 0.9632 0.9642 0.9626 1.8396 0.962 0.976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 9 9 13 13 17 15 15 21 8 8 8 24 24 25 19 19 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 14 17 17 13 17 19 17 19 19 21 22 22 24 25 28 25 28 28 27 28 28 109.3916 109.7195 110.6178 110.457 108.6543 107.984 117.0908 117.3019 108.2438 107.6414 104.3855 105.3601 102.5263 102.9892 106.1961 100.154 103.5416 102.7403 116.3059 115.7849 105.7695 110.0301 111.0827 95.7855 102.1905 99.7697 103.7718 103.7597 122.2541 91.5139 105.3419 109.9908 122.3569 104.3121 100.6095 104.2046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 12 10 12 16 18 23 5 5 16 12 10 12 16 18 23 6 7 8 13 14 15 17 19 28 6 7 8 13 14 15 17 19 28 12 10 23 18 16 20 18 26 26 12 10 23 18 16 20 18 26 26 2 4 5 1 2 1 1 1 1 2 4 5 1 2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.5544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.2475 166.7199 171.5772 174.0014 169.9164 169.8003 176.9445 174.6754 182.2078 178.9272 173.7393 186.8318 180.6679 177.1138 186.4103 186.2732 172.0985 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 6 6 13 13 8 8 8 14 14 14 14 14 14 17 17 17 9 9 13 13 17 17 8 8 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 18 18 18 18 18 18 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 8 17 8 17 9 17 19 9 17 19 21 22 21 22 9 13 19 9 13 19 24 25 28 24 25 28 27 28 27 28 27 28 19 27 19 27 19 27 25.7724 -105.5093 -94.322 134.3964 145.8487 14.567 -171.3469 77.4834 53.7487 -57.4211 -76.7964 33.2286 57.6397 167.6648 -67.1779 38.6489 -179.9802 -74.1535 -170.5469 -36.8214 66.0737 83.2685 -143.006 -40.1109 56.0091 -49.4654 161.4726 55.9981 -120.3985 102.6086 -10.731 137.9256 0.9326 -112.4069 7.7756 -111.1245 117.8964 -95.7587 145.3411 14.362 -117.4629 135.3265 12.3236 -94.8869 124.6469 17.4364 -20.7809 -126.9152 83.3779 -22.7563 -150.6311 103.2346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 947.3146615810 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= 1.41D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 34 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00173 0.00222 0.00264 0.00319 0.00413 0.00493 0.00640 0.00848 0.01129 0.01287 0.01397 0.01446 0.01669 0.02081 0.02166 0.02436 0.02811 0.02929 0.03425 0.03474 0.03745 0.04227 0.04341 0.04481 0.04595 0.04965 0.05134 0.05269 0.05783 0.05837 0.06177 0.06283 0.06348 0.06697 0.06985 0.07278 0.07576 0.07959 0.08227 0.08329 0.08937 0.09065 0.09885 0.10054 0.10781 0.11094 0.12078 0.12370 0.12663 0.12857 0.13966 0.14867 0.23366 0.24818 0.25317 0.30535 0.31945 0.37433 0.40756 0.43441 0.45019 0.47314 0.47767 0.48878 0.49196 0.50176 0.51594 0.51876 0.52041 0.54313 0.54781 0.54899 0.54923 0.55023 0.56326 0.57717 0.80531 -1.68436972e-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 2.68466 2.63684 2.66411 2.80986 1.97129 1.94434 2.78727 2.86048 1.84765 3.49187 1.82413 1.82535 1.87689 1.86039 1.85736 3.35001 3.23321 3.40803 1.85012 3.48618 1.86892 3.29771 1.82504 1.83213 1.83513 1.82427 3.47427 1.83211 1.85018 1.90674 1.91337 1.90332 1.92008 1.91841 1.90181 2.05598 2.03776 1.89821 1.93198 1.83696 1.85061 1.82891 1.81403 1.84095 1.72167 1.81485 1.82389 2.09023 2.10908 1.85550 1.92454 1.70629 1.66840 1.97002 1.62996 1.83204 1.87551 2.20374 1.57227 1.85336 1.73669 2.15957 1.79389 1.76927 1.80310 3.17878 3.16489 2.92066 2.94341 3.01204 2.91244 2.95099 2.94640 2.93136 3.15183 3.10966 3.09620 3.15812 3.19305 3.16914 3.23147 3.21870 3.03613 0.11933 -2.18963 -1.97054 2.00368 2.20735 -0.10161 -2.82294 1.47645 1.09113 -0.89266 -1.51818 0.41515 0.85326 2.78660 -1.15593 0.69512 3.07915 -1.35299 3.12646 -0.55632 1.14591 1.26068 -2.42210 -0.71988 1.60777 -0.24008 -2.80488 1.63045 -1.96549 1.70586 -0.02058 2.56454 -0.04729 -1.77372 0.15493 -2.04933 1.88752 -1.68198 2.39695 0.05061 -2.33034 2.11434 -0.14832 -1.98683 1.77821 -0.06029 -0.04900 -1.86225 1.82488 0.01163 -2.43337 2.03656 -0.00006 -0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00011 0.00000 0.00003 0.00004 0.00005 -0.00007 -0.00027 -0.00002 -0.00001 0.00012 0.00000 -0.00002 -0.00008 0.00004 0.00001 -0.00020 -0.00002 0.00008 0.00001 0.00003 0.00003 -0.00021 0.00000 -0.00000 0.00000 -0.00000 0.00029 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00010 -0.00004 -0.00008 -0.00011 0.00020 -0.00017 -0.00015 0.00015 0.00016 0.00003 0.00027 -0.00026 0.00032 0.00001 0.00010 -0.00019 0.00023 0.00003 -0.00019 0.00004 0.00018 0.00028 0.00004 -0.00002 -0.00009 0.00033 0.00012 -0.00002 -0.00006 -0.00035 -0.00043 0.00007 0.00004 -0.00009 -0.00012 -0.00054 0.00019 -0.00015 -0.00022 0.00002 -0.00008 0.00033 0.00013 0.00005 -0.00000 -0.00014 -0.00017 -0.00009 -0.00006 0.00013 -0.00011 0.00012 0.00029 0.00012 0.00029 0.00007 0.00024 -0.00014 -0.00035 0.00001 -0.00021 0.00010 -0.00009 0.00003 -0.00016 -0.00013 -0.00002 -0.00003 0.00009 0.00020 0.00002 0.00022 -0.00007 -0.00026 -0.00006 0.00094 0.00094 0.00098 0.00097 -0.00004 0.00032 0.00023 -0.00041 -0.00005 -0.00014 0.00011 -0.00002 0.00005 0.00001 -0.00012 -0.00004 0.00062 0.00067 0.00047 0.00051 0.00029 0.00033 -0.00027 0.00013 -0.00035 0.00005 -0.00054 -0.00014 -0.00009 -0.00002 0.00009 -0.00000 0.00004 -0.00001 -0.00005 0.00006 0.00001 -0.00011 -0.00000 0.00000 0.00004 0.00001 -0.00000 -0.00014 -0.00025 -0.00002 -0.00001 -0.00005 -0.00003 0.00020 -0.00001 -0.00000 -0.00000 -0.00000 -0.00020 0.00001 0.00002 0.00005 0.00000 -0.00000 -0.00007 0.00002 0.00000 -0.00008 -0.00001 0.00005 -0.00003 -0.00007 -0.00002 -0.00015 0.00017 0.00003 -0.00008 0.00000 -0.00009 -0.00017 0.00008 0.00008 -0.00011 0.00017 0.00009 0.00011 -0.00015 0.00004 -0.00000 0.00027 -0.00005 0.00003 0.00004 -0.00032 -0.00017 0.00015 -0.00004 -0.00002 0.00009 0.00025 0.00016 0.00009 -0.00004 -0.00001 -0.00013 -0.00017 -0.00004 -0.00005 0.00017 -0.00004 0.00006 0.00020 0.00025 0.00010 -0.00010 -0.00012 -0.00010 -0.00019 -0.00017 -0.00012 -0.00010 -0.00009 -0.00000 -0.00001 0.00008 0.00002 0.00006 -0.00001 0.00003 0.00011 0.00009 0.00017 0.00014 0.00021 -0.00011 0.00004 0.00003 -0.00029 -0.00014 0.00004 0.00006 -0.00008 -0.00006 -0.00038 -0.00005 -0.00024 -0.00027 0.00005 -0.00013 0.00009 -0.00016 0.00015 0.00017 -0.00009 0.00022 0.00003 0.00009 -0.00003 0.00003 -0.00013 -0.00008 0.00002 0.00020 0.00001 0.00019 -0.00008 0.00010 -0.00020 -0.00002 0.00012 0.00004 0.00008 -0.00008 -0.00032 0.00004 -0.00000 0.00000 -0.00000 -0.00002 -0.00004 0.00004 0.00001 -0.00033 -0.00028 0.00006 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00009 -0.00000 0.00001 0.00006 -0.00001 0.00001 0.00003 -0.00002 -0.00007 -0.00019 0.00018 -0.00011 -0.00018 0.00008 0.00014 -0.00011 0.00044 -0.00023 0.00025 0.00002 0.00001 -0.00036 0.00031 0.00011 -0.00030 0.00021 0.00028 0.00039 -0.00011 0.00002 -0.00009 0.00060 0.00007 0.00001 -0.00002 -0.00067 -0.00060 0.00022 0.00000 -0.00011 -0.00003 -0.00029 0.00036 -0.00006 -0.00026 0.00001 -0.00021 0.00016 0.00009 0.00001 0.00017 -0.00018 -0.00012 0.00011 0.00019 0.00023 -0.00021 0.00000 0.00019 -0.00007 0.00012 -0.00004 0.00014 -0.00023 -0.00035 -0.00000 -0.00013 0.00011 -0.00003 0.00002 -0.00013 -0.00002 0.00007 0.00014 0.00023 0.00041 -0.00009 0.00026 -0.00005 -0.00055 -0.00019 0.00098 0.00100 0.00090 0.00092 -0.00042 0.00027 -0.00001 -0.00068 0.00001 -0.00027 0.00020 -0.00018 0.00020 0.00018 -0.00020 0.00018 0.00065 0.00076 0.00044 0.00055 0.00015 0.00025 -0.00025 0.00033 -0.00034 0.00024 -0.00062 -0.00004 2.68446 2.63682 2.66423 2.80990 1.97137 1.94425 2.78695 2.86052 1.84764 3.49187 1.82412 1.82533 1.87684 1.86043 1.85737 3.34967 3.23293 3.40810 1.85013 3.48617 1.86892 3.29770 1.82504 1.83212 1.83513 1.82427 3.47435 1.83211 1.85019 1.90680 1.91337 1.90333 1.92011 1.91840 1.90174 2.05579 2.03795 1.89809 1.93180 1.83704 1.85075 1.82880 1.81447 1.84072 1.72192 1.81487 1.82390 2.08987 2.10939 1.85561 1.92423 1.70649 1.66868 1.97041 1.62985 1.83206 1.87542 2.20433 1.57234 1.85337 1.73666 2.15890 1.79329 1.76949 1.80310 3.17866 3.16486 2.92036 2.94376 3.01198 2.91218 2.95100 2.94619 2.93151 3.15192 3.10967 3.09637 3.15794 3.19293 3.16925 3.23166 3.21892 3.03592 0.11934 -2.18944 -1.97061 2.00380 2.20730 -0.10147 -2.82317 1.47610 1.09112 -0.89279 -1.51807 0.41512 0.85328 2.78647 -1.15594 0.69519 3.07929 -1.35276 3.12687 -0.55641 1.14617 1.26063 -2.42265 -0.72007 1.60875 -0.23908 -2.80399 1.63137 -1.96592 1.70612 -0.02058 2.56386 -0.04728 -1.77399 0.15513 -2.04950 1.88772 -1.68181 2.39675 0.05078 -2.32968 2.11510 -0.14788 -1.98628 1.77836 -0.06004 -0.04925 -1.86192 1.82454 0.01187 -2.43399 2.03653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.001765 0.000373 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.928956e-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 8 9 10 10 12 12 13 14 15 16 17 18 19 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 13 15 18 16 20 17 18 19 26 21 22 24 25 28 27 28 1.4207 1.3954 1.4098 1.4869 1.0432 1.0289 1.475 1.5137 0.9777 1.8478 0.9653 0.9659 0.9932 0.9845 0.9829 1.7727 1.7109 1.8035 0.979 1.8448 0.989 1.7451 0.9658 0.9695 0.9711 0.9654 1.8385 0.9695 0.9791 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 9 9 9 13 13 17 15 15 21 8 8 8 24 24 25 19 19 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 14 17 17 13 17 19 17 19 19 21 22 22 24 25 28 25 28 28 27 28 28 109.2479 109.6282 109.0522 110.0127 109.9169 108.9659 117.7987 116.7552 108.7592 110.6942 105.2499 106.0324 104.789 103.9364 105.4787 98.6442 103.9834 104.501 119.7614 120.8415 106.3121 110.2678 97.7629 95.5924 112.874 93.3899 104.9683 107.4587 126.2648 90.0845 106.1896 99.5049 123.7344 102.7822 101.3718 103.31 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 12 10 12 16 18 23 5 5 16 12 10 12 16 18 6 7 8 13 14 15 17 19 28 6 7 8 13 14 15 17 19 12 10 23 18 16 20 18 26 26 12 10 23 18 16 20 18 26 2 4 5 1 2 1 1 1 1 2 4 5 1 2 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 182.1304 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.3346 167.3413 168.6448 172.5773 166.8705 169.0794 168.8162 167.9543 180.5865 178.1703 177.3995 180.9469 182.9482 181.5786 185.1496 184.4177 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 6 6 13 13 8 8 8 14 14 14 14 14 14 17 17 17 9 9 13 13 17 17 8 8 24 24 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 18 18 18 18 18 18 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 8 17 8 17 9 17 19 9 17 19 21 22 21 22 9 13 19 9 13 19 24 25 28 24 25 28 27 28 27 28 27 28 19 27 19 27 19 6.8373 -125.4566 -112.9035 114.8026 126.4718 -5.8221 -161.7427 84.5944 62.517 -51.1459 -86.9855 23.7866 48.8881 159.6602 -66.2297 39.8274 176.4222 -77.5207 179.1332 -31.8748 65.6556 72.2316 -138.7763 -41.2459 92.1184 -13.7554 -160.7081 93.4181 -112.6146 97.7384 -1.179 146.9375 -2.7096 -101.6269 8.8768 -117.4178 108.1468 -96.3705 137.335 2.8996 -133.5186 121.1428 -8.4983 -113.8369 101.884 -3.4546 -2.8076 -106.6993 104.5582 0.6665 -139.4218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0294718608 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:.3132,-1.6619,.385;-.2617,-1.2506,-.8184;-.162,-2.9241,.7153;1.705,-1.6812,.2603;-.0385,-.7149,1.4872;-.9314,-.1639,1.3804;.7067,-.0672,1.8159;2.0587,2.0919,-.3788;-1.5042,3.2199,-.7084;1.7085,.885,2.2897;1.3562,1.3111,3.0793;-2.1097,.6188,1.2136;-1.8195,1.3079,.5711;1.7247,1.5958,1.5909;-2.7077,.0152,.7173;1.6872,2.6534,.3252;.7367,2.6944,.1072;-1.0138,2.4252,-.474;-.7695,1.9974,-1.3314;-3.5369,-1.2751,-.1383;-3.4926,-2.0002,.4946;-2.8636,-1.4981,-.79;2.3834,.747,-1.6471;2.3478,-.0673,-1.132;3.206,.698,-2.1447;-.1535,1.2453,-2.7411;-.5837,.385,-2.759;.7595,1.0506,-2.4566; 0.000000 1.395557 0.000000 1.388534 2.272087 0.000000 1.397515 2.284023 2.288558 0.000000 1.495123 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3.893429 3.344867 4.500034 3.758955 3.814512 3.310908 2.720445 1.745071 3.934274 4.873779 3.551983 2.799968 3.058267 3.479239 0.000000 2.988527 1.959084 4.177065 3.258762 3.434323 3.187542 3.862903 3.675117 3.689554 4.818155 5.534753 3.437812 3.122137 4.474463 3.191460 4.157914 3.681961 3.043101 2.175742 3.213953 4.107752 2.690866 3.068124 3.014946 3.804035 0.969510 0.000000 3.675105 3.093116 4.983848 3.354581 4.038184 3.968514 4.094687 2.608551 3.639891 4.597881 5.393070 4.343469 3.793836 4.032422 4.369835 3.300112 3.032424 3.031021 2.162782 4.700383 5.608293 4.199855 1.838503 2.216482 2.506649 0.979075 1.528265 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1028,-1.4347,-.1063;-1.5439,-.3873,-.9587;-2.1524,-2.3298,.1037;-.012,-2.1013,-.7008;-.6654,-.8536,1.1905;-.8323,.164,1.3486;.2866,-1.0855,1.5045;2.9246,.0449,-.3225;1.468,3.468,.3363;1.6963,-1.3703,1.9764;1.7807,-1.1982,2.9231;-1.0355,1.5997,1.6183;-.2405,2.0413,1.241;2.2652,-.6941,1.5229;-1.7796,1.8488,1.0264;3.1022,.4406,.5538;2.5382,1.2407,.5707;1.2342,2.5329,.3889;.9582,2.2639,-.5219;-3.0557,1.9446,-.2444;-3.9467,1.8258,.1086;-2.8209,1.085,-.6263;2.1967,-.7166,-1.8406;1.5331,-1.3643,-1.5523;2.6857,-1.1345,-2.5605;.4408,1.4598,-1.9817;-.3532,.9835,-1.6943;1.1124,.7518,-2.0605; 0.5921588 0.5022176 0.4105992 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.50D-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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 1.18529078e+00 1.68524204e+00 -2.38453824e-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 -0.001504188 0.006217903 0.004890060 -0.005491995 0.003985679 -0.006950019 -0.003670312 -0.009964612 0.002731935 0.009734785 0.001446773 -0.001265726 0.000555569 0.000542114 0.001365592 0.003418523 -0.002218365 -0.000580251 -0.002696132 -0.003450009 -0.002327435 0.001024521 -0.001757538 -0.002603333 -0.001465726 0.002272107 -0.000385150 0.002525021 0.000717811 0.000909420 -0.000189222 0.000664657 0.002644409 -0.002433597 0.001748152 0.001318552 0.000250763 0.000900973 -0.000656325 0.000430924 0.000318597 -0.000021397 -0.000602428 0.000116768 -0.000294938 0.001392592 0.002054260 0.000736520 -0.003329108 0.000346358 -0.000806225 0.001227477 -0.000213425 0.001846672 0.000139642 0.000340703 -0.000675669 -0.002122135 0.001551614 0.000167907 -0.000803759 -0.002555269 0.002294067 0.003098924 -0.000399647 -0.003240685 -0.002128080 0.003433201 0.000168283 -0.001010462 -0.004808044 0.003160476 0.002661707 0.000235489 -0.002056157 -0.000336194 0.002687903 -0.001372174 -0.001963690 -0.003744402 -0.000150869 0.003286579 -0.000469751 0.001152458 0.009964612 0.002745723 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558469909945 -936.558471126715 -0.000001216771 -936.558471127726 -0.000000001011 -936.558471141201 -0.000000013475 -936.558471141470 -0.000000000269 -936.558471141494 -0.000000000024 -936.558471141 6 9.335191841003e+02 -4.128696874523e+03 1.304241093123e+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) PT25217S Fri May 5 10:43:45 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 1.046183 -0.439811 -0.408719 -0.469643 -1.022227 0.576789 0.605738 0.364971 0.341789 -0.776542 0.332195 -0.834004 0.429271 0.449683 0.431306 -0.692229 0.348349 -0.755090 0.422480 -0.580545 0.300868 0.304350 -0.672222 0.321671 0.350185 -0.652375 0.299018 0.378563 -0.00000 -24.66083 -24.65705 -24.64785 -19.16085 -19.14053 -19.13528 -19.13489 -19.13140 -19.12850 -19.12397 -19.11805 -6.87501 -1.21289 -1.17169 -1.16446 -1.06218 -1.03240 -1.02846 -1.02293 -1.02208 -1.01101 -1.00584 -0.99931 -0.59959 -0.58144 -0.55439 -0.55199 -0.54481 -0.54133 -0.53626 -0.53159 -0.52559 -0.52520 -0.51321 -0.50501 -0.44658 -0.44052 -0.43018 -0.42740 -0.41981 -0.41383 -0.40870 -0.40399 -0.40231 -0.39794 -0.39028 -0.37983 -0.37678 -0.36629 -0.33805 -0.33601 -0.33465 -0.32950 -0.32839 -0.32430 -0.32003 -0.00461 0.01928 0.02641 0.02989 0.05633 0.07108 0.07527 0.08435 0.09142 0.11176 0.11449 0.12087 0.12699 0.13182 0.13825 0.14839 0.15276 0.15573 0.15735 0.17077 0.17446 0.18332 0.19127 0.19463 0.19759 0.20209 0.20698 0.21206 0.22341 0.22460 0.22713 0.22947 0.23776 0.24164 0.24775 0.25616 0.25895 0.26277 0.26950 0.27017 0.27901 0.28450 0.28742 0.29104 0.29393 0.29939 0.30818 0.31164 0.31767 0.32618 0.32940 0.34449 0.35056 0.35937 0.37110 0.38384 0.39962 0.39971 0.41136 0.42059 0.45132 0.45488 0.46325 0.47245 0.49507 0.50135 0.51254 0.51816 0.52393 0.53215 0.53758 0.54781 0.55669 0.56702 0.57119 0.57723 0.58783 0.59485 0.60547 0.61415 0.62253 0.65041 0.66508 0.66986 0.67108 0.70285 0.73790 0.77829 0.92589 0.93339 0.94828 0.96365 0.97903 0.98264 0.99366 1.00377 1.01617 1.02078 1.03558 1.04754 1.05080 1.06481 1.06951 1.07460 1.07798 1.08377 1.09579 1.10189 1.10779 1.12863 1.13205 1.13646 1.15598 1.17598 1.24160 1.25408 1.26612 1.27320 1.28384 1.29107 1.29984 1.30859 1.32182 1.32542 1.33194 1.34692 1.34934 1.36351 1.36795 1.37412 1.38957 1.39299 1.40390 1.42140 1.42526 1.42885 1.43508 1.45680 1.45960 1.46464 1.49480 1.50219 1.50951 1.52093 1.52670 1.55015 1.56865 1.59138 1.59747 1.60159 1.61927 1.63349 1.66788 1.67935 1.70529 1.71599 1.72833 1.73245 1.75054 1.76328 1.78584 1.82274 1.83243 1.86863 1.87554 1.98910 2.01422 2.02049 2.03375 2.03631 2.06523 2.12051 2.13240 2.15716 2.19415 2.21497 2.24539 2.25836 2.28501 2.29603 2.32143 2.32546 2.34053 2.35812 2.38124 2.42968 2.46038 2.46441 2.54470 2.57349 2.60170 2.60615 2.66645 2.68487 2.70015 2.71227 2.72979 2.73879 2.79053 2.80545 2.82459 2.84201 2.86590 2.91270 3.07091 3.08477 3.08575 3.09248 3.10774 3.11811 3.12772 3.14322 3.14843 3.16608 3.16871 3.17369 3.18287 3.19717 3.23730 3.26332 3.30061 3.30227 3.31958 3.32183 3.33524 3.35889 3.37121 3.48264 3.62409 3.67025 3.68021 3.70183 3.71257 3.72070 3.75060 3.77597 3.79508 3.80143 3.80239 3.81963 3.82995 3.84366 3.88267 3.89593 3.90499 3.91985 3.92280 3.93192 3.93696 3.94949 3.95486 3.95794 3.97050 4.09057 4.22663 4.23843 4.36789 4.64897 4.65072 4.99569 5.00356 5.00532 5.01402 5.02871 5.05624 5.06985 5.08774 5.36295 5.37947 5.40894 5.41388 5.43950 5.45731 5.50000 5.58557 5.62191 5.63594 5.66482 5.66820 5.67870 5.70492 5.73670 5.80659 6.32900 6.33377 6.34768 6.40558 6.43094 6.44574 6.50279 6.63174 6.64311 14.54980 49.86130 49.87390 49.90864 49.91157 49.92916 49.94413 49.95454 49.97437 66.82348 66.84048 66.85082 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 1.156832 -0.511917 -0.386150 -0.485608 -1.016454 0.594286 0.595600 0.369510 0.350622 -0.761849 0.337330 -0.788552 0.409109 0.425581 0.408073 -0.714456 0.363755 -0.748101 0.399734 -0.641664 0.322275 0.319052 -0.691522 0.323149 0.360987 -0.675832 0.309896 0.376314 -0.00000 9.01779509e-01 1.52976011e+00 7.09623273e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2921 3.8883 0.1804 4.5172 -72.7966 -82.2648 -70.1002 -7.6448 -6.9005 6.2600 2.2573 -7.2109 4.9537 -7.6448 -6.9005 6.2600 -83.0820 58.3093 11.2774 44.4410 19.3604 -22.4629 42.0599 -40.5305 1.7466 7.2817 -1459.0111 -1122.5207 -659.5922 -156.3952 -131.7649 76.9481 57.2875 13.9740 20.0148 -473.9657 -312.9987 -354.2291 53.4201 -27.1241 -35.0730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5584711 5.386E-9 2.063E-5 6.0865343,-6.7134846,0.6269503,2.339263,-7.2028686,2.0588843 C01 [X(B1F3H16O8)] -0.5117906 1.647931 -0.4252078 -0.000093785 -0.000004668 -0.000012290 0.000033521 -0.000001171 0.000057981 0.000000030 0.000012471 0.000011049 0.000031953 0.000001356 -0.000004423 0.000026964 -0.000007474 0.000006925 -0.000019401 0.000038055 -0.000007725 -0.000007015 0.000010749 0.000009246 -0.000001996 -0.000016670 -0.000013447 -0.000007467 -0.000005017 -0.000000314 0.000007505 -0.000010034 -0.000003320 -0.000005594 0.000007444 -0.000004346 0.000001622 -0.000019430 -0.000004444 0.000015392 0.000012866 -0.000009862 -0.000008306 0.000030613 -0.000029688 -0.000010159 0.000022101 0.000001050 0.000008887 -0.000014634 0.000000817 0.000006319 -0.000010865 0.000007109 0.000021160 -0.000019734 -0.000039309 -0.000009858 0.000013353 0.000009771 -0.000010927 -0.000002794 0.000005543 -0.000008403 0.000011220 0.000003950 0.000003657 0.000013017 0.000015757 0.000028131 -0.000007389 0.000060537 -0.000004904 0.000003940 -0.000017738 -0.000021302 -0.000031691 -0.000023564 0.000010030 0.000006505 -0.000022604 -0.000009465 -0.000005796 0.000022292 0.000023409 -0.000026323 -0.000018952 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:.3515,-1.72,.3988;-.5396,-1.5859,-.6995;.2552,-3.0132,.9141;1.6711,-1.4679,-.0285;-.0152,-.7292,1.4452;-.8888,-.1762,1.3067;.7301,-.096,1.765;2.0189,2.1487,-.4428;-1.5421,3.3744,-.7424;1.7902,.8801,2.2282;1.547,1.2705,3.0776;-2.1086,.6389,1.1542;-1.825,1.419,.6248;1.7678,1.6224,1.5687;-2.6756,.1063,.5535;1.6901,2.7326,.2692;.7337,2.8215,.0796;-1.0349,2.6249,-.4067;-.8567,2.0397,-1.1839;-3.3621,-1.0748,-.624;-3.9378,-1.7287,-.2073;-2.5152,-1.53,-.7488;2.3622,.7777,-1.6331;2.3314,-.0553,-1.1349;3.1237,.7107,-2.2227;-.3529,.8116,-2.3166;-.594,-.0106,-1.8629;.6207,.846,-2.2183; Gaussian 16 GINC-CIBELES2-217 LAMSABHI Optimization 8h2O-BF3/ CONF34 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:.3515,-1.72,.3988;-.5396,-1.5859,-.6995;.2552,-3.0131,.9141;1.6711,-1.4679,-.0285;-.0152,-.7292,1.4452;-.8888,-.1762,1.3067;.7301,-.096,1.765;2.0189,2.1487,-.4428;-1.5421,3.3744,-.7424;1.7902,.8801,2.2282;1.547,1.2705,3.0776;-2.1086,.6389,1.1542;-1.825,1.419,.6248;1.7678,1.6224,1.5687;-2.6756,.1063,.5535;1.6901,2.7326,.2692;.7338,2.8215,.0796;-1.0349,2.6249,-.4067;-.8567,2.0397,-1.1839;-3.3621,-1.0748,-.624;-3.9378,-1.7287,-.2073;-2.5152,-1.53,-.7488;2.3622,.7777,-1.6331;2.3314,-.0553,-1.1349;3.1237,.7107,-2.2227;-.3529,.8116,-2.3166;-.594,-.0106,-1.8629;.6207,.846,-2.2183; Optimization 8h2O-BF3/ CONF34 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/CONF34/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 8 9 10 10 12 12 13 14 15 16 17 18 19 20 20 23 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 13 15 18 16 20 17 18 19 26 21 22 24 25 28 27 28 1.4207 1.3954 1.4098 1.4869 1.0432 1.0289 1.475 1.5137 0.9777 1.8478 0.9653 0.9659 0.9932 0.9845 0.9829 1.7727 1.7109 1.8035 0.979 1.8448 0.989 1.7451 0.9658 0.9695 0.9711 0.9654 1.8385 0.9695 0.9791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 9 9 9 13 13 17 15 15 21 8 8 8 24 24 25 19 19 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 14 17 17 13 17 19 17 19 19 21 22 22 24 25 28 25 28 28 27 28 28 109.2479 109.6282 109.0522 110.0127 109.9169 108.9659 117.7987 116.7552 108.7592 110.6942 105.2499 106.0324 104.789 103.9364 105.4787 98.6442 103.9834 104.501 119.7614 120.8415 106.3121 110.2678 97.7629 95.5924 112.874 93.3899 104.9683 107.4587 126.2648 90.0845 106.1896 99.5049 123.7344 102.7822 101.3718 103.31 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 12 10 12 16 18 23 5 5 16 12 10 12 16 18 23 6 7 8 13 14 15 17 19 28 6 7 8 13 14 15 17 19 28 12 10 23 18 16 20 18 26 26 12 10 23 18 16 20 18 26 26 2 4 5 1 2 1 1 1 1 2 4 5 1 2 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.1304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.3346 167.3413 168.6448 172.5773 166.8705 169.0794 168.8162 167.9543 180.5865 178.1703 177.3995 180.9469 182.9482 181.5786 185.1496 184.4177 173.9574 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 6 6 13 13 8 8 8 14 14 14 14 14 14 17 17 17 9 9 13 13 17 17 8 8 24 24 25 25 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 23 23 23 23 23 23 5 5 5 5 5 5 10 10 10 10 12 12 12 12 16 16 16 16 18 18 18 18 18 18 20 20 20 20 18 18 18 18 18 18 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 8 17 8 17 9 17 19 9 17 19 21 22 21 22 9 13 19 9 13 19 24 25 28 24 25 28 27 28 27 28 27 28 19 27 19 27 19 27 6.8373 -125.4566 -112.9035 114.8026 126.4718 -5.8221 -161.7427 84.5944 62.517 -51.1459 -86.9855 23.7866 48.8881 159.6602 -66.2297 39.8274 176.4222 -77.5207 179.1332 -31.8748 65.6556 72.2316 -138.7763 -41.2459 92.1184 -13.7554 -160.7081 93.4181 -112.6146 97.7384 -1.179 146.9375 -2.7096 -101.6269 8.8768 -117.4178 108.1468 -96.3705 137.335 2.8996 -133.5186 121.1428 -8.4983 -113.8369 101.884 -3.4546 -2.8076 -106.6993 104.5582 0.6665 -139.4218 116.6864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00120 0.00131 0.00142 0.00197 0.00217 0.00291 0.00360 0.00435 0.00486 0.00516 0.00543 0.00627 0.00720 0.00750 0.00863 0.00907 0.00965 0.00998 0.01030 0.01060 0.01106 0.01157 0.01222 0.01251 0.01442 0.01483 0.01528 0.01560 0.01664 0.01869 0.01941 0.02009 0.02170 0.02268 0.02421 0.02614 0.03227 0.03357 0.03478 0.04171 0.04463 0.04698 0.05174 0.05651 0.05981 0.06130 0.06671 0.06853 0.07576 0.08404 0.09843 0.10055 0.14550 0.18366 0.19144 0.25126 0.27173 0.28024 0.33163 0.33814 0.38574 0.39968 0.42294 0.42808 0.44101 0.44600 0.47155 0.47181 0.47397 0.49649 0.50316 0.50654 0.52408 0.52479 0.52635 0.52658 0.72038 Angle between quadratic step and forces= 63.03 degrees. 1 2 3 0.00170656 0.00001292 0.00000000 0.00001323 0.00000628 0.00000628 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.68466 2.63684 2.66411 2.80986 1.97129 1.94434 2.78727 2.86048 1.84765 3.49187 1.82413 1.82535 1.87689 1.86039 1.85736 3.35001 3.23321 3.40803 1.85012 3.48618 1.86892 3.29771 1.82504 1.83213 1.83513 1.82427 3.47427 1.83211 1.85018 1.90674 1.91337 1.90332 1.92008 1.91841 1.90181 2.05598 2.03776 1.89821 1.93198 1.83696 1.85061 1.82891 1.81403 1.84095 1.72167 1.81485 1.82389 2.09023 2.10908 1.85550 1.92454 1.70629 1.66840 1.97002 1.62996 1.83204 1.87551 2.20374 1.57227 1.85336 1.73669 2.15957 1.79389 1.76927 1.80310 3.17878 3.16489 2.92066 2.94341 3.01204 2.91244 2.95099 2.94640 2.93136 3.15183 3.10966 3.09620 3.15812 3.19305 3.16914 3.23147 3.21870 3.03613 0.11933 -2.18963 -1.97054 2.00368 2.20735 -0.10161 -2.82294 1.47645 1.09113 -0.89266 -1.51818 0.41515 0.85326 2.78660 -1.15593 0.69512 3.07915 -1.35299 3.12646 -0.55632 1.14591 1.26068 -2.42210 -0.71988 1.60777 -0.24008 -2.80488 1.63045 -1.96549 1.70586 -0.02058 2.56454 -0.04729 -1.77372 0.15493 -2.04933 1.88752 -1.68198 2.39695 0.05061 -2.33034 2.11434 -0.14832 -1.98683 1.77821 -0.06029 -0.04900 -1.86225 1.82488 0.01163 -2.43337 2.03656 -0.00006 -0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00000 0.00029 -0.00014 0.00035 0.00006 -0.00101 -0.00033 -0.00008 0.00000 -0.00001 0.00000 0.00018 0.00015 -0.00004 -0.00163 -0.00168 0.00040 -0.00001 -0.00028 -0.00009 0.00068 -0.00001 0.00001 -0.00003 -0.00001 -0.00112 0.00001 0.00018 0.00010 -0.00004 0.00001 -0.00017 0.00008 0.00003 -0.00036 0.00001 -0.00002 -0.00049 -0.00014 -0.00001 -0.00051 0.00085 -0.00006 0.00053 0.00013 -0.00018 -0.00232 0.00193 0.00022 -0.00078 0.00133 0.00050 0.00091 -0.00098 0.00007 0.00186 0.00849 -0.00016 0.00004 -0.00116 -0.01035 -0.00174 0.00021 -0.00009 -0.00015 -0.00003 -0.00108 0.00102 0.00030 -0.00068 0.00038 -0.00138 0.00166 -0.00002 -0.00008 0.00054 -0.00020 0.00015 0.00065 0.00055 0.00049 0.00031 -0.00002 0.00043 -0.00020 0.00025 -0.00005 0.00040 -0.00042 -0.00011 0.00017 0.00049 0.00056 0.00060 0.00016 0.00020 -0.00077 -0.00050 -0.00021 0.00007 0.00100 -0.00041 0.00056 0.00005 -0.00136 -0.00038 -0.00019 0.00018 -0.00066 -0.00030 -0.00172 0.00099 -0.00052 -0.00231 0.00039 -0.00112 0.00144 -0.00872 0.00023 0.00165 -0.00851 0.00044 0.00357 0.00413 0.00178 0.00233 0.00102 0.00157 -0.00066 0.00093 0.00121 0.00280 -0.00471 -0.00312 -0.00027 0.00000 0.00029 -0.00014 0.00035 0.00006 -0.00101 -0.00033 -0.00009 0.00000 -0.00001 0.00000 0.00018 0.00015 -0.00004 -0.00163 -0.00168 0.00040 -0.00000 -0.00028 -0.00009 0.00068 -0.00001 0.00001 -0.00003 -0.00001 -0.00112 0.00001 0.00018 0.00010 -0.00004 0.00001 -0.00017 0.00008 0.00003 -0.00036 0.00001 -0.00002 -0.00049 -0.00014 -0.00001 -0.00051 0.00085 -0.00006 0.00053 0.00012 -0.00018 -0.00232 0.00193 0.00022 -0.00079 0.00133 0.00050 0.00091 -0.00098 0.00007 0.00185 0.00848 -0.00015 -0.00001 -0.00117 -0.01033 -0.00174 0.00021 -0.00009 -0.00015 -0.00003 -0.00108 0.00102 0.00030 -0.00068 0.00038 -0.00138 0.00166 -0.00002 -0.00008 0.00055 -0.00020 0.00015 0.00065 0.00056 0.00049 0.00030 -0.00002 0.00043 -0.00020 0.00025 -0.00005 0.00039 -0.00042 -0.00011 0.00017 0.00049 0.00056 0.00060 0.00016 0.00020 -0.00077 -0.00050 -0.00020 0.00007 0.00099 -0.00041 0.00057 0.00005 -0.00136 -0.00038 -0.00019 0.00018 -0.00067 -0.00030 -0.00172 0.00099 -0.00052 -0.00231 0.00040 -0.00112 0.00145 -0.00874 0.00024 0.00166 -0.00853 0.00044 0.00357 0.00413 0.00178 0.00233 0.00101 0.00157 -0.00066 0.00093 0.00120 0.00279 -0.00471 -0.00311 2.68439 2.63684 2.66440 2.80972 1.97164 1.94440 2.78626 2.86015 1.84756 3.49187 1.82412 1.82535 1.87707 1.86053 1.85732 3.34838 3.23153 3.40844 1.85012 3.48591 1.86883 3.29838 1.82503 1.83213 1.83509 1.82426 3.47315 1.83211 1.85037 1.90684 1.91333 1.90333 1.91991 1.91849 1.90184 2.05562 2.03777 1.89818 1.93149 1.83682 1.85060 1.82840 1.81488 1.84089 1.72220 1.81498 1.82371 2.08791 2.11101 1.85571 1.92375 1.70761 1.66891 1.97093 1.62899 1.83211 1.87736 2.21221 1.57212 1.85335 1.73552 2.14924 1.79214 1.76948 1.80301 3.17862 3.16486 2.91957 2.94443 3.01234 2.91176 2.95137 2.94501 2.93302 3.15181 3.10958 3.09675 3.15792 3.19320 3.16979 3.23203 3.21919 3.03643 0.11931 -2.18921 -1.97074 2.00393 2.20730 -0.10122 -2.82337 1.47634 1.09130 -0.89217 -1.51762 0.41576 0.85342 2.78680 -1.15670 0.69462 3.07894 -1.35292 3.12746 -0.55673 1.14647 1.26073 -2.42346 -0.72026 1.60758 -0.23990 -2.80555 1.63016 -1.96721 1.70685 -0.02110 2.56223 -0.04690 -1.77484 0.15638 -2.05806 1.88775 -1.68032 2.38842 0.05105 -2.32677 2.11847 -0.14655 -1.98450 1.77922 -0.05873 -0.04966 -1.86132 1.82608 0.01442 -2.43808 2.03345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.010913 0.001708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.036901e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 954.3973439991 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) -0.0304148959 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.420661 0.000000 1.395354 2.296141 0.000000 1.409788 2.313297 2.298031 0.000000 1.486913 2.368182 2.360400 2.358174 0.000000 2.178497 2.476652 3.084023 3.162968 1.043161 0.000000 2.155686 3.147268 3.075570 2.446286 1.028899 1.684384 0.000000 4.295964 4.534193 5.621071 3.656863 3.998045 4.113439 3.402110 0.000000 5.553510 5.060801 6.839270 5.855177 4.894601 4.151224 4.847091 3.777965 0.000000 3.489547 4.481096 4.386413 3.258850 2.542149 3.023553 1.513700 2.965769 5.113765 0.000000 4.189035 5.174843 4.969825 4.142719 3.017313 3.340978 2.063417 3.658843 5.344351 0.965932 0.000000 3.490978 3.293541 4.356890 4.485928 2.517670 1.474960 2.995182 4.676111 3.376588 4.051187 4.178732 0.000000 3.826410 3.526362 4.904557 4.580825 2.926288 1.971294 3.181777 4.055607 2.402761 3.991353 4.172382 0.984474 0.000000 3.813970 4.556543 4.919879 3.480046 2.953763 3.218894 2.017085 2.094307 4.400757 0.993206 1.565056 4.020666 3.720328 0.000000 3.538731 2.999307 4.295414 4.659485 2.927625 1.959554 3.620404 5.215575 3.693894 4.831855 5.055402 0.982874 1.565791 4.803482 0.000000 4.651288 4.955751 5.957248 4.211130 4.034283 4.023478 3.340740 0.977732 3.447135 2.698057 3.169471 4.426874 3.769403 1.710939 5.102743 0.000000 4.568731 4.653325 5.913437 4.391998 3.877314 3.622801 3.369407 1.541785 2.482130 3.082495 3.472094 3.741338 2.968456 2.173639 4.384138 0.979042 0.000000 4.631307 4.249891 5.932651 4.921051 3.964775 3.286823 3.903216 3.090916 0.965286 4.238913 4.543292 2.744728 1.772747 3.572493 3.155493 2.809689 1.844809 0.000000 4.254425 3.671541 5.582938 4.475308 3.909867 3.333794 3.971808 2.971560 1.564016 4.471356 4.952765 2.999361 2.143448 3.826103 3.172515 3.012956 2.176470 0.988990 0.000000 3.905511 2.869373 4.382637 5.083508 3.949962 3.263727 4.838445 6.275206 4.808484 6.205000 6.580331 2.769409 3.184440 6.196643 1.803453 6.388935 5.696624 4.376084 4.036119 0.000000 4.331903 3.436602 4.526394 5.617793 4.372221 3.741511 5.323948 7.111386 5.662843 6.748878 7.061789 3.287135 3.881267 6.851162 2.353549 7.197499 6.527643 5.236439 4.964658 0.965772 0.000000 3.093771 1.977046 3.555320 4.248323 3.421269 2.950138 4.348289 5.846778 5.000046 5.762643 6.243894 2.913930 3.325626 5.801159 2.097423 6.073828 5.493430 4.423956 3.960155 0.969519 1.535045 0.000000 3.796069 3.857287 5.029726 2.845216 4.171170 4.485674 3.869701 1.847816 4.772859 3.904793 4.806068 5.270333 4.800250 3.364305 5.532760 2.809309 3.124470 4.056660 3.486536 6.100594 6.928550 5.467797 0.000000 3.007225 3.282507 4.154237 1.911963 3.552072 4.042933 3.312886 2.331136 5.188550 3.532428 4.485291 5.043319 4.748226 3.231354 5.286446 3.186694 3.507595 4.364103 3.815150 5.806525 6.554627 5.080701 0.971107 0.000000 4.523855 4.584074 5.651026 3.416235 5.037751 5.416900 4.720379 2.540996 5.572838 4.649453 5.558111 6.227766 5.753224 4.128499 6.457848 3.514682 3.932920 4.925009 4.323067 6.914350 7.737968 6.244185 0.965362 1.548463 0.000000 3.778664 2.897875 5.043335 3.811543 4.079066 3.793540 4.319243 3.305186 3.234298 5.025172 5.737369 3.893429 3.344867 4.500034 3.758955 3.814512 3.310908 2.720445 1.745071 3.934274 4.873779 3.551983 2.799968 3.058267 3.479239 0.000000 2.988527 1.959084 4.177065 3.258762 3.434323 3.187542 3.862903 3.675117 3.689554 4.818155 5.534753 3.437812 3.122137 4.474463 3.191460 4.157914 3.681961 3.043101 2.175742 3.213953 4.107752 2.690866 3.068124 3.014946 3.804035 0.969510 0.000000 3.675105 3.093116 4.983848 3.354581 4.038184 3.968514 4.094687 2.608551 3.639891 4.597881 5.393070 4.343469 3.793836 4.032422 4.369835 3.300112 3.032424 3.031021 2.162782 4.700383 5.608293 4.199855 1.838503 2.216482 2.506649 0.979075 1.528265 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1028,-1.4347,-.1063;-1.5439,-.3873,-.9587;-2.1524,-2.3298,.1037;-.012,-2.1013,-.7008;-.6654,-.8536,1.1905;-.8323,.164,1.3486;.2866,-1.0855,1.5045;2.9246,.0449,-.3225;1.468,3.468,.3363;1.6963,-1.3703,1.9764;1.7807,-1.1982,2.9231;-1.0355,1.5997,1.6183;-.2405,2.0413,1.241;2.2652,-.6941,1.5229;-1.7796,1.8488,1.0264;3.1022,.4406,.5538;2.5382,1.2407,.5707;1.2342,2.5329,.3889;.9582,2.2639,-.5219;-3.0557,1.9446,-.2444;-3.9467,1.8258,.1086;-2.8209,1.085,-.6263;2.1967,-.7166,-1.8406;1.5331,-1.3643,-1.5523;2.6857,-1.1345,-2.5605;.4408,1.4598,-1.9817;-.3532,.9835,-1.6943;1.1124,.7518,-2.0605; 0.5921588 0.5022176 0.4105992 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558471141472 -936.558471141 1 9.335191905661e+02 -4.128696901226e+03 1.304241113361e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 880000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.96D+01 1.14D+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= 1.86D+00 1.17D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.53D-02 1.87D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.19D-04 9.08D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.35D-07 3.97D-05. 55 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 3.07D-10 1.33D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.69D-13 3.32D-08. 1 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.59D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 482 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.712 -1.415 105.916 0.707 0.842 100.698 101.225 -0.848 99.886 -0.412 1.124 94.469 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7849.100S Fri May 5 11:00:07 2023 -24.66083 -24.65705 -24.64785 -19.16085 -19.14053 -19.13528 -19.13489 -19.13140 -19.12850 -19.12397 -19.11805 -6.87501 -1.21289 -1.17169 -1.16446 -1.06218 -1.03240 -1.02846 -1.02293 -1.02208 -1.01101 -1.00584 -0.99931 -0.59959 -0.58144 -0.55439 -0.55199 -0.54481 -0.54133 -0.53626 -0.53159 -0.52559 -0.52520 -0.51321 -0.50501 -0.44658 -0.44052 -0.43018 -0.42740 -0.41981 -0.41383 -0.40870 -0.40399 -0.40231 -0.39794 -0.39028 -0.37983 -0.37678 -0.36629 -0.33805 -0.33601 -0.33465 -0.32950 -0.32839 -0.32430 -0.32003 -0.00461 0.01928 0.02641 0.02989 0.05633 0.07108 0.07527 0.08435 0.09142 0.11176 0.11449 0.12087 0.12699 0.13182 0.13825 0.14839 0.15276 0.15573 0.15735 0.17077 0.17446 0.18332 0.19127 0.19463 0.19759 0.20209 0.20698 0.21206 0.22341 0.22460 0.22713 0.22947 0.23776 0.24164 0.24775 0.25616 0.25895 0.26277 0.26950 0.27017 0.27901 0.28450 0.28742 0.29104 0.29393 0.29939 0.30818 0.31164 0.31767 0.32618 0.32940 0.34449 0.35056 0.35937 0.37110 0.38384 0.39962 0.39971 0.41136 0.42059 0.45132 0.45488 0.46325 0.47245 0.49507 0.50135 0.51254 0.51816 0.52393 0.53215 0.53758 0.54781 0.55669 0.56702 0.57119 0.57723 0.58783 0.59485 0.60547 0.61415 0.62253 0.65041 0.66508 0.66986 0.67108 0.70285 0.73790 0.77829 0.92589 0.93339 0.94828 0.96365 0.97903 0.98264 0.99366 1.00377 1.01617 1.02078 1.03558 1.04754 1.05080 1.06481 1.06951 1.07460 1.07798 1.08377 1.09579 1.10189 1.10779 1.12863 1.13205 1.13646 1.15598 1.17598 1.24160 1.25408 1.26612 1.27320 1.28384 1.29107 1.29984 1.30859 1.32182 1.32542 1.33194 1.34692 1.34934 1.36351 1.36795 1.37412 1.38957 1.39299 1.40390 1.42140 1.42526 1.42885 1.43508 1.45680 1.45960 1.46464 1.49480 1.50219 1.50951 1.52093 1.52670 1.55015 1.56865 1.59138 1.59747 1.60159 1.61927 1.63349 1.66788 1.67935 1.70529 1.71599 1.72833 1.73245 1.75054 1.76328 1.78584 1.82274 1.83243 1.86863 1.87554 1.98910 2.01422 2.02049 2.03375 2.03631 2.06523 2.12051 2.13240 2.15716 2.19415 2.21497 2.24539 2.25836 2.28501 2.29603 2.32143 2.32546 2.34053 2.35812 2.38124 2.42968 2.46038 2.46441 2.54470 2.57349 2.60170 2.60615 2.66645 2.68487 2.70015 2.71227 2.72979 2.73879 2.79053 2.80545 2.82459 2.84201 2.86590 2.91270 3.07091 3.08477 3.08575 3.09248 3.10774 3.11811 3.12772 3.14322 3.14843 3.16608 3.16871 3.17369 3.18287 3.19717 3.23730 3.26332 3.30061 3.30227 3.31958 3.32183 3.33524 3.35889 3.37121 3.48264 3.62409 3.67025 3.68021 3.70183 3.71257 3.72070 3.75060 3.77597 3.79508 3.80143 3.80239 3.81963 3.82995 3.84366 3.88267 3.89593 3.90499 3.91985 3.92280 3.93192 3.93696 3.94949 3.95486 3.95794 3.97050 4.09057 4.22663 4.23843 4.36789 4.64897 4.65072 4.99569 5.00356 5.00532 5.01402 5.02871 5.05624 5.06985 5.08774 5.36295 5.37947 5.40894 5.41388 5.43950 5.45731 5.50000 5.58557 5.62191 5.63594 5.66482 5.66820 5.67870 5.70491 5.73670 5.80659 6.32900 6.33377 6.34768 6.40558 6.43094 6.44574 6.50279 6.63174 6.64311 14.54980 49.86130 49.87390 49.90864 49.91157 49.92916 49.94413 49.95454 49.97437 66.82348 66.84048 66.85082 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 1.156833 -0.511917 -0.386150 -0.485608 -1.016454 0.594286 0.595600 0.369510 0.350622 -0.761849 0.337330 -0.788552 0.409109 0.425581 0.408073 -0.714456 0.363755 -0.748101 0.399733 -0.641663 0.322275 0.319052 -0.691522 0.323149 0.360987 -0.675833 0.309896 0.376314 -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 1.156833 -0.511917 -0.386150 -0.485608 0.173432 0.001062 0.028629 0.018809 0.002255 -0.000337 -0.007386 0.010378 -0.00000 9.01779754e-01 1.52976017e+00 7.09622562e-02 1.07712212e+02 -1.41531950e+00 1.05915635e+02 7.06510294e-01 8.42009132e-01 1.00698016e+02 -15.6302 -0.0007 0.0008 0.0010 10.5909 12.9149 34.7921 41.7878 47.9597 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 34.5177 41.6022 47.6132 58.2943 59.0331 76.0975 80.9131 94.1547 108.8857 119.4447 124.8184 136.0428 167.5382 179.3727 184.8846 200.6760 211.7165 222.5993 225.6676 230.7744 242.8465 250.7654 261.1815 271.1464 289.4066 329.9538 344.6838 360.0992 381.1604 397.8395 426.6337 453.9268 477.9361 489.0660 499.3633 510.7002 528.5143 542.8111 571.1715 615.5345 653.9015 664.0332 740.8194 742.7176 761.4202 821.3636 852.7411 887.0485 947.2077 968.5923 1025.9967 1065.0797 1143.9549 1302.5812 1580.1537 1595.9726 1602.2286 1625.7920 1645.8691 1650.1864 1659.8754 1729.4989 2274.1457 2579.7573 3224.7223 3298.4946 3413.1716 3448.4272 3520.9843 3532.0073 3565.9044 3701.4603 3726.7034 3749.5508 3818.3699 3828.3810 3834.2048 3838.7320 6.2904 8.1168 6.7290 6.3211 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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 -936.5584711 1.532E-9 2.063E-5 0.2092985 0.2330643 -936.3254068 -936.3244626 -936.4015491 6.086536,-6.7134844,0.6269484,2.3392628,-7.202868,2.0588859 C01 [X(B1F3H16O8)] -0.5117904 1.6479312 -0.4252079 2.2842885 -0.0402404 -0.0392413 -0.0470026 2.489435 0.0570415 0.0076942 0.0605147 2.3193983 -0.9893893 0.0554875 -0.3684804 0.0533073 -0.6975296 0.101263 -0.365201 0.0889756 -1.0774399 -0.5868741 -0.0381293 0.0241093 -0.022575 -1.2748082 0.224381 0.014848 0.2365671 -0.6865424 -1.241684 -0.1276605 0.2760157 -0.1557283 -0.7061771 0.080045 0.2584648 0.0785778 -0.7145442 -1.588506 0.1241432 -0.1431495 0.1448031 -1.4680374 -0.3793922 -0.135185 -0.4018562 -1.0848847 1.4324951 -0.6624078 0.1151568 -0.6716448 0.7580647 -0.115943 0.1330827 -0.1293738 0.4073742 0.9940544 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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/ CONF34 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 56 954.3973439991 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) -0.0304148959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420661 0.000000 1.395354 2.296141 0.000000 1.409788 2.313297 2.298031 0.000000 1.486913 2.368182 2.360400 2.358174 0.000000 2.178497 2.476652 3.084023 3.162968 1.043161 0.000000 2.155686 3.147268 3.075570 2.446286 1.028899 1.684384 0.000000 4.295964 4.534193 5.621071 3.656863 3.998045 4.113439 3.402110 0.000000 5.553510 5.060801 6.839270 5.855177 4.894601 4.151224 4.847091 3.777965 0.000000 3.489547 4.481096 4.386413 3.258850 2.542149 3.023553 1.513700 2.965769 5.113765 0.000000 4.189035 5.174843 4.969825 4.142719 3.017313 3.340978 2.063417 3.658843 5.344351 0.965932 0.000000 3.490978 3.293541 4.356890 4.485928 2.517670 1.474960 2.995182 4.676111 3.376588 4.051187 4.178732 0.000000 3.826410 3.526362 4.904557 4.580825 2.926288 1.971294 3.181777 4.055607 2.402761 3.991353 4.172382 0.984474 0.000000 3.813970 4.556543 4.919879 3.480046 2.953763 3.218894 2.017085 2.094307 4.400757 0.993206 1.565056 4.020666 3.720328 0.000000 3.538731 2.999307 4.295414 4.659485 2.927625 1.959554 3.620404 5.215575 3.693894 4.831855 5.055402 0.982874 1.565791 4.803482 0.000000 4.651288 4.955751 5.957248 4.211130 4.034283 4.023478 3.340740 0.977732 3.447135 2.698057 3.169471 4.426874 3.769403 1.710939 5.102743 0.000000 4.568731 4.653325 5.913437 4.391998 3.877314 3.622801 3.369407 1.541785 2.482130 3.082495 3.472094 3.741338 2.968456 2.173639 4.384138 0.979042 0.000000 4.631307 4.249891 5.932651 4.921051 3.964775 3.286823 3.903216 3.090916 0.965286 4.238913 4.543292 2.744728 1.772747 3.572493 3.155493 2.809689 1.844809 0.000000 4.254425 3.671541 5.582938 4.475308 3.909867 3.333794 3.971808 2.971560 1.564016 4.471356 4.952765 2.999361 2.143448 3.826103 3.172515 3.012956 2.176470 0.988990 0.000000 3.905511 2.869373 4.382637 5.083508 3.949962 3.263727 4.838445 6.275206 4.808484 6.205000 6.580331 2.769409 3.184440 6.196643 1.803453 6.388935 5.696624 4.376084 4.036119 0.000000 4.331903 3.436602 4.526394 5.617793 4.372221 3.741511 5.323948 7.111386 5.662843 6.748878 7.061789 3.287135 3.881267 6.851162 2.353549 7.197499 6.527643 5.236439 4.964658 0.965772 0.000000 3.093771 1.977046 3.555320 4.248323 3.421269 2.950138 4.348289 5.846778 5.000046 5.762643 6.243894 2.913930 3.325626 5.801159 2.097423 6.073828 5.493430 4.423956 3.960155 0.969519 1.535045 0.000000 3.796069 3.857287 5.029726 2.845216 4.171170 4.485674 3.869701 1.847816 4.772859 3.904793 4.806068 5.270333 4.800250 3.364305 5.532760 2.809309 3.124470 4.056660 3.486536 6.100594 6.928550 5.467797 0.000000 3.007225 3.282507 4.154237 1.911963 3.552072 4.042933 3.312886 2.331136 5.188550 3.532428 4.485291 5.043319 4.748226 3.231354 5.286446 3.186694 3.507595 4.364103 3.815150 5.806525 6.554627 5.080701 0.971107 0.000000 4.523855 4.584074 5.651026 3.416235 5.037751 5.416900 4.720379 2.540996 5.572838 4.649453 5.558111 6.227766 5.753224 4.128499 6.457848 3.514682 3.932920 4.925009 4.323067 6.914350 7.737968 6.244185 0.965362 1.548463 0.000000 3.778664 2.897875 5.043335 3.811543 4.079066 3.793540 4.319243 3.305186 3.234298 5.025172 5.737369 3.893429 3.344867 4.500034 3.758955 3.814512 3.310908 2.720445 1.745071 3.934274 4.873779 3.551983 2.799968 3.058267 3.479239 0.000000 2.988527 1.959084 4.177065 3.258762 3.434323 3.187542 3.862903 3.675117 3.689554 4.818155 5.534753 3.437812 3.122137 4.474463 3.191460 4.157914 3.681961 3.043101 2.175742 3.213953 4.107752 2.690866 3.068124 3.014946 3.804035 0.969510 0.000000 3.675105 3.093116 4.983848 3.354581 4.038184 3.968514 4.094687 2.608551 3.639891 4.597881 5.393070 4.343469 3.793836 4.032422 4.369835 3.300112 3.032424 3.031021 2.162782 4.700383 5.608293 4.199855 1.838503 2.216482 2.506649 0.979075 1.528265 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1028,-1.4347,-.1063;-1.5439,-.3873,-.9587;-2.1524,-2.3298,.1037;-.012,-2.1013,-.7008;-.6654,-.8536,1.1905;-.8323,.164,1.3486;.2866,-1.0855,1.5045;2.9246,.0449,-.3225;1.468,3.468,.3363;1.6963,-1.3703,1.9764;1.7807,-1.1982,2.9231;-1.0355,1.5997,1.6183;-.2405,2.0413,1.241;2.2652,-.6941,1.5229;-1.7796,1.8488,1.0264;3.1022,.4406,.5538;2.5382,1.2407,.5707;1.2342,2.5329,.3889;.9582,2.2639,-.5219;-3.0557,1.9446,-.2444;-3.9467,1.8258,.1086;-2.8209,1.085,-.6263;2.1967,-.7166,-1.8406;1.5331,-1.3643,-1.5523;2.6857,-1.1345,-2.5605;.4408,1.4598,-1.9817;-.3532,.9835,-1.6943;1.1124,.7518,-2.0605; 0.5921588 0.5022176 0.4105992 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558471141532 -936.558471142 1 9.335191817314e+02 -4.128696897879e+03 1.304241118848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT109.900S Fri May 5 11:00:21 2023 -24.66083 -24.65705 -24.64785 -19.16085 -19.14053 -19.13528 -19.13489 -19.13140 -19.12850 -19.12397 -19.11805 -6.87501 -1.21289 -1.17169 -1.16446 -1.06218 -1.03240 -1.02846 -1.02293 -1.02208 -1.01101 -1.00584 -0.99931 -0.59959 -0.58144 -0.55439 -0.55199 -0.54481 -0.54133 -0.53626 -0.53159 -0.52559 -0.52520 -0.51321 -0.50501 -0.44658 -0.44052 -0.43018 -0.42740 -0.41981 -0.41383 -0.40870 -0.40399 -0.40231 -0.39794 -0.39028 -0.37983 -0.37678 -0.36629 -0.33805 -0.33601 -0.33465 -0.32950 -0.32839 -0.32430 -0.32003 -0.00461 0.01928 0.02641 0.02989 0.05633 0.07108 0.07527 0.08435 0.09142 0.11176 0.11449 0.12087 0.12699 0.13182 0.13825 0.14839 0.15276 0.15573 0.15735 0.17077 0.17446 0.18332 0.19127 0.19463 0.19759 0.20209 0.20698 0.21206 0.22341 0.22460 0.22713 0.22947 0.23776 0.24164 0.24775 0.25616 0.25895 0.26277 0.26950 0.27017 0.27901 0.28450 0.28742 0.29104 0.29393 0.29939 0.30818 0.31164 0.31767 0.32618 0.32940 0.34449 0.35056 0.35937 0.37110 0.38384 0.39962 0.39971 0.41136 0.42059 0.45132 0.45488 0.46325 0.47245 0.49507 0.50135 0.51254 0.51816 0.52393 0.53215 0.53758 0.54781 0.55669 0.56702 0.57119 0.57723 0.58783 0.59485 0.60547 0.61415 0.62253 0.65041 0.66508 0.66986 0.67108 0.70285 0.73790 0.77829 0.92589 0.93339 0.94828 0.96365 0.97903 0.98264 0.99366 1.00377 1.01617 1.02078 1.03558 1.04754 1.05080 1.06481 1.06951 1.07460 1.07798 1.08377 1.09579 1.10189 1.10779 1.12863 1.13205 1.13646 1.15598 1.17598 1.24160 1.25408 1.26612 1.27320 1.28384 1.29107 1.29984 1.30859 1.32182 1.32542 1.33194 1.34692 1.34934 1.36351 1.36795 1.37412 1.38957 1.39299 1.40390 1.42140 1.42526 1.42885 1.43508 1.45680 1.45960 1.46464 1.49480 1.50219 1.50951 1.52093 1.52670 1.55015 1.56865 1.59138 1.59747 1.60159 1.61927 1.63349 1.66788 1.67935 1.70529 1.71599 1.72833 1.73245 1.75054 1.76328 1.78584 1.82274 1.83243 1.86863 1.87554 1.98910 2.01422 2.02049 2.03375 2.03631 2.06523 2.12051 2.13240 2.15716 2.19415 2.21497 2.24539 2.25836 2.28501 2.29603 2.32143 2.32546 2.34053 2.35812 2.38124 2.42968 2.46038 2.46441 2.54470 2.57349 2.60170 2.60615 2.66645 2.68487 2.70015 2.71227 2.72979 2.73879 2.79053 2.80545 2.82459 2.84201 2.86590 2.91270 3.07091 3.08477 3.08575 3.09248 3.10774 3.11811 3.12772 3.14322 3.14843 3.16608 3.16871 3.17369 3.18287 3.19717 3.23730 3.26332 3.30061 3.30227 3.31958 3.32183 3.33524 3.35889 3.37121 3.48264 3.62409 3.67025 3.68021 3.70183 3.71257 3.72070 3.75060 3.77597 3.79508 3.80143 3.80239 3.81963 3.82995 3.84366 3.88267 3.89593 3.90499 3.91985 3.92280 3.93192 3.93696 3.94949 3.95486 3.95794 3.97050 4.09057 4.22663 4.23843 4.36789 4.64897 4.65072 4.99569 5.00356 5.00532 5.01402 5.02871 5.05624 5.06985 5.08774 5.36295 5.37947 5.40894 5.41389 5.43950 5.45731 5.50000 5.58557 5.62191 5.63594 5.66482 5.66820 5.67870 5.70492 5.73670 5.80659 6.32900 6.33377 6.34768 6.40558 6.43094 6.44574 6.50279 6.63174 6.64311 14.54980 49.86130 49.87390 49.90864 49.91157 49.92916 49.94414 49.95454 49.97437 66.82348 66.84048 66.85082 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 1.156832 -0.511917 -0.386150 -0.485608 -1.016454 0.594286 0.595600 0.369510 0.350622 -0.761849 0.337330 -0.788552 0.409109 0.425581 0.408073 -0.714456 0.363755 -0.748101 0.399734 -0.641664 0.322275 0.319052 -0.691522 0.323149 0.360987 -0.675832 0.309896 0.376314 -0.00000 2.2921 3.8883 0.1804 4.5172 -72.7966 -82.2648 -70.1002 -7.6448 -6.9005 6.2600 2.2573 -7.2109 4.9537 -7.6448 -6.9005 6.2600 -83.0820 58.3093 11.2774 44.4410 19.3604 -22.4629 42.0599 -40.5305 1.7466 7.2817 -1459.0111 -1122.5207 -659.5923 -156.3952 -131.7649 76.9481 57.2875 13.9740 20.0148 -473.9658 -312.9987 -354.2291 53.4201 -27.1241 -35.0730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-217 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5584711 RMSD=2.265e-09 Dipole=-0.5117906,1.647931,-0.4252077 Quadrupole=6.0865334,-6.7134846,0.6269512,2.3392634,-7.2028696,2.0588833 PG=C01 [X(B1F3H16O8)] 0 0.3515115248 -1.7199876876 0.3988231701 0 -0.539588095 -1.5858797238 -0.6994638902 0 0.2552070712 -3.0131501303 0.9140611205 0 1.6711195306 -1.467923127 -0.0284945011 0 -0.0151887979 -0.7292272946 1.445166352 0 -0.8887795062 -0.1761915944 1.3066889364 0 0.7300669017 -0.0960424006 1.7650150805 0 2.0188927719 2.1487144622 -0.4427772255 0 -1.542123314 3.3744410659 -0.7424108093 0 1.790197995 0.8801079738 2.2282005702 0 1.5470198585 1.2704715717 3.0776147152 0 -2.1085809399 0.6388803229 1.1542122245 0 -1.8250140066 1.418971927 0.6248391961 0 1.7678316502 1.6224294289 1.5687180685 0 -2.6755972222 0.1062960715 0.5534729672 0 1.6901286669 2.7326281339 0.2692047046 0 0.7337498245 2.8215180237 0.0795678622 0 -1.0349121697 2.6248844412 -0.40673542 0 -0.8567074512 2.0397244938 -1.1838666488 0 -3.362059949 -1.0747516938 -0.6239551549 0 -3.9377664375 -1.7287303773 -0.2073150948 0 -2.5152272327 -1.5299942232 -0.7488399711 0 2.3622088071 0.7777067996 -1.633111138 0 2.3313894674 -0.0552713328 -1.1348669779 0 3.1236578542 0.7106596866 -2.222707932 0 -0.3528507977 0.8115681541 -2.3165769433 0 -0.5940020145 -0.0105909635 -1.8628708247 0 0.6206716104 0.8460406543 -2.2183216232 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:.3515,-1.72,.3988;-.5396,-1.5859,-.6995;.2552,-3.0131,.9141;1.6711,-1.4679,-.0285;-.0152,-.7292,1.4452;-.8888,-.1762,1.3067;.7301,-.096,1.765;2.0189,2.1487,-.4428;-1.5421,3.3744,-.7424;1.7902,.8801,2.2282;1.547,1.2705,3.0776;-2.1086,.6389,1.1542;-1.825,1.419,.6248;1.7678,1.6224,1.5687;-2.6756,.1063,.5535;1.6901,2.7326,.2692;.7338,2.8215,.0796;-1.0349,2.6249,-.4067;-.8567,2.0397,-1.1839;-3.3621,-1.0748,-.624;-3.9378,-1.7287,-.2073;-2.5152,-1.53,-.7488;2.3622,.7777,-1.6331;2.3314,-.0553,-1.1349;3.1237,.7107,-2.2227;-.3529,.8116,-2.3166;-.594,-.0106,-1.8629;.6207,.846,-2.2183; 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/ CONF34 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 56 954.3973439991 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) -0.0304148959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420661 0.000000 1.395354 2.296141 0.000000 1.409788 2.313297 2.298031 0.000000 1.486913 2.368182 2.360400 2.358174 0.000000 2.178497 2.476652 3.084023 3.162968 1.043161 0.000000 2.155686 3.147268 3.075570 2.446286 1.028899 1.684384 0.000000 4.295964 4.534193 5.621071 3.656863 3.998045 4.113439 3.402110 0.000000 5.553510 5.060801 6.839270 5.855177 4.894601 4.151224 4.847091 3.777965 0.000000 3.489547 4.481096 4.386413 3.258850 2.542149 3.023553 1.513700 2.965769 5.113765 0.000000 4.189035 5.174843 4.969825 4.142719 3.017313 3.340978 2.063417 3.658843 5.344351 0.965932 0.000000 3.490978 3.293541 4.356890 4.485928 2.517670 1.474960 2.995182 4.676111 3.376588 4.051187 4.178732 0.000000 3.826410 3.526362 4.904557 4.580825 2.926288 1.971294 3.181777 4.055607 2.402761 3.991353 4.172382 0.984474 0.000000 3.813970 4.556543 4.919879 3.480046 2.953763 3.218894 2.017085 2.094307 4.400757 0.993206 1.565056 4.020666 3.720328 0.000000 3.538731 2.999307 4.295414 4.659485 2.927625 1.959554 3.620404 5.215575 3.693894 4.831855 5.055402 0.982874 1.565791 4.803482 0.000000 4.651288 4.955751 5.957248 4.211130 4.034283 4.023478 3.340740 0.977732 3.447135 2.698057 3.169471 4.426874 3.769403 1.710939 5.102743 0.000000 4.568731 4.653325 5.913437 4.391998 3.877314 3.622801 3.369407 1.541785 2.482130 3.082495 3.472094 3.741338 2.968456 2.173639 4.384138 0.979042 0.000000 4.631307 4.249891 5.932651 4.921051 3.964775 3.286823 3.903216 3.090916 0.965286 4.238913 4.543292 2.744728 1.772747 3.572493 3.155493 2.809689 1.844809 0.000000 4.254425 3.671541 5.582938 4.475308 3.909867 3.333794 3.971808 2.971560 1.564016 4.471356 4.952765 2.999361 2.143448 3.826103 3.172515 3.012956 2.176470 0.988990 0.000000 3.905511 2.869373 4.382637 5.083508 3.949962 3.263727 4.838445 6.275206 4.808484 6.205000 6.580331 2.769409 3.184440 6.196643 1.803453 6.388935 5.696624 4.376084 4.036119 0.000000 4.331903 3.436602 4.526394 5.617793 4.372221 3.741511 5.323948 7.111386 5.662843 6.748878 7.061789 3.287135 3.881267 6.851162 2.353549 7.197499 6.527643 5.236439 4.964658 0.965772 0.000000 3.093771 1.977046 3.555320 4.248323 3.421269 2.950138 4.348289 5.846778 5.000046 5.762643 6.243894 2.913930 3.325626 5.801159 2.097423 6.073828 5.493430 4.423956 3.960155 0.969519 1.535045 0.000000 3.796069 3.857287 5.029726 2.845216 4.171170 4.485674 3.869701 1.847816 4.772859 3.904793 4.806068 5.270333 4.800250 3.364305 5.532760 2.809309 3.124470 4.056660 3.486536 6.100594 6.928550 5.467797 0.000000 3.007225 3.282507 4.154237 1.911963 3.552072 4.042933 3.312886 2.331136 5.188550 3.532428 4.485291 5.043319 4.748226 3.231354 5.286446 3.186694 3.507595 4.364103 3.815150 5.806525 6.554627 5.080701 0.971107 0.000000 4.523855 4.584074 5.651026 3.416235 5.037751 5.416900 4.720379 2.540996 5.572838 4.649453 5.558111 6.227766 5.753224 4.128499 6.457848 3.514682 3.932920 4.925009 4.323067 6.914350 7.737968 6.244185 0.965362 1.548463 0.000000 3.778664 2.897875 5.043335 3.811543 4.079066 3.793540 4.319243 3.305186 3.234298 5.025172 5.737369 3.893429 3.344867 4.500034 3.758955 3.814512 3.310908 2.720445 1.745071 3.934274 4.873779 3.551983 2.799968 3.058267 3.479239 0.000000 2.988527 1.959084 4.177065 3.258762 3.434323 3.187542 3.862903 3.675117 3.689554 4.818155 5.534753 3.437812 3.122137 4.474463 3.191460 4.157914 3.681961 3.043101 2.175742 3.213953 4.107752 2.690866 3.068124 3.014946 3.804035 0.969510 0.000000 3.675105 3.093116 4.983848 3.354581 4.038184 3.968514 4.094687 2.608551 3.639891 4.597881 5.393070 4.343469 3.793836 4.032422 4.369835 3.300112 3.032424 3.031021 2.162782 4.700383 5.608293 4.199855 1.838503 2.216482 2.506649 0.979075 1.528265 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1028,-1.4347,-.1063;-1.5439,-.3873,-.9587;-2.1524,-2.3298,.1037;-.012,-2.1013,-.7008;-.6654,-.8536,1.1905;-.8323,.164,1.3486;.2866,-1.0855,1.5045;2.9246,.0449,-.3225;1.468,3.468,.3363;1.6963,-1.3703,1.9764;1.7807,-1.1982,2.9231;-1.0355,1.5997,1.6183;-.2405,2.0413,1.241;2.2652,-.6941,1.5229;-1.7796,1.8488,1.0264;3.1022,.4406,.5538;2.5382,1.2407,.5707;1.2342,2.5329,.3889;.9582,2.2639,-.5219;-3.0557,1.9446,-.2444;-3.9467,1.8258,.1086;-2.8209,1.085,-.6263;2.1967,-.7166,-1.8406;1.5331,-1.3643,-1.5523;2.6857,-1.1345,-2.5605;.4408,1.4598,-1.9817;-.3532,.9835,-1.6943;1.1124,.7518,-2.0605; 0.5921588 0.5022176 0.4105992 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558471141532 -936.558471142 1 9.335191817314e+02 -4.128696897879e+03 1.304241118848e+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 7.8096 158.76 0.0272 0.000 56 57 0.66572 56 58 0.16450 -936.271472928 2 Singlet-A 7.8505 157.93 0.0312 0.000 55 57 0.67434 3 Singlet-A 7.9819 155.33 0.0600 0.000 52 57 -0.15870 52 58 0.11258 53 57 0.61139 53 58 -0.22013 54 57 0.11624 4 Singlet-A 8.0185 154.62 0.0412 0.000 53 57 -0.10650 54 57 0.66027 54 59 0.14253 5 Singlet-A 8.1286 152.53 0.0324 0.000 51 57 0.49894 51 58 0.19127 51 60 -0.10523 52 57 0.40666 53 57 0.12273 6 Singlet-A 8.1593 151.95 0.1266 0.000 51 57 -0.41505 52 57 0.48733 52 58 -0.10327 53 57 0.17879 7 Singlet-A 8.2687 149.94 0.0611 0.000 50 57 0.65968 50 60 0.12383 52 58 -0.11235 8 Singlet-A 8.6319 143.63 0.0156 0.000 56 57 -0.18753 56 58 0.66506 9 Singlet-A 8.6947 142.60 0.0013 0.000 55 58 0.69052 10 Singlet-A 8.7565 141.59 0.0102 0.000 52 57 -0.16018 52 58 -0.11305 53 57 0.22512 53 58 0.61852 11 Singlet-A 8.8149 140.65 0.0046 0.000 56 59 0.51268 56 60 0.40838 56 61 0.12309 12 Singlet-A 8.8513 140.07 0.0120 0.000 49 57 -0.10372 54 58 0.27139 54 59 0.12267 56 59 -0.35623 56 60 0.43449 13 Singlet-A 8.8687 139.80 0.0100 0.000 54 58 0.55104 54 59 0.14462 55 59 0.16600 56 59 0.20207 56 60 -0.25654 14 Singlet-A 8.9115 139.13 0.0114 0.000 49 57 0.18353 52 58 -0.38214 55 59 0.46602 56 59 -0.10874 56 60 0.12147 15 Singlet-A 8.9212 138.98 0.0121 0.000 49 57 -0.14152 52 58 0.42165 53 58 0.10459 54 58 -0.16091 55 59 0.45812 16 Singlet-A 8.9479 138.56 0.0379 0.000 49 57 0.11577 51 58 0.21981 52 58 -0.11406 54 57 -0.12650 54 58 -0.17545 54 59 0.50139 54 61 0.22899 56 59 0.11257 56 60 0.10720 17 Singlet-A 8.9516 138.51 0.0148 0.000 51 57 -0.18989 51 58 0.52716 51 60 -0.15083 54 58 0.14024 54 59 -0.21804 55 60 0.13513 18 Singlet-A 8.9861 137.97 0.0101 0.000 49 57 0.42309 50 58 0.32409 50 60 0.11004 51 58 -0.10628 52 58 0.18057 53 58 0.11262 53 59 0.18887 54 58 0.13818 55 60 0.19361 19 Singlet-A 9.0003 137.76 0.0084 0.000 49 57 -0.11944 50 58 -0.12281 51 58 -0.13049 52 58 -0.11126 55 60 0.63055 20 Singlet-A 9.0431 137.10 0.0166 0.000 49 57 0.21616 50 57 0.10280 50 58 -0.31565 50 60 -0.19484 52 59 0.10060 52 60 0.17528 53 59 0.38574 53 60 0.10789 54 60 0.20706 PT5663.300S Fri May 5 11:12:10 2023 -24.66083 -24.65705 -24.64785 -19.16085 -19.14053 -19.13528 -19.13489 -19.13140 -19.12850 -19.12397 -19.11805 -6.87501 -1.21289 -1.17169 -1.16446 -1.06218 -1.03240 -1.02846 -1.02293 -1.02208 -1.01101 -1.00584 -0.99931 -0.59959 -0.58144 -0.55439 -0.55199 -0.54481 -0.54133 -0.53626 -0.53159 -0.52559 -0.52520 -0.51321 -0.50501 -0.44658 -0.44052 -0.43018 -0.42740 -0.41981 -0.41383 -0.40870 -0.40399 -0.40231 -0.39794 -0.39028 -0.37983 -0.37678 -0.36629 -0.33805 -0.33601 -0.33465 -0.32950 -0.32839 -0.32430 -0.32003 -0.00461 0.01928 0.02641 0.02989 0.05633 0.07108 0.07527 0.08435 0.09142 0.11176 0.11449 0.12087 0.12699 0.13182 0.13825 0.14839 0.15276 0.15573 0.15735 0.17077 0.17446 0.18332 0.19127 0.19463 0.19759 0.20209 0.20698 0.21206 0.22341 0.22460 0.22713 0.22947 0.23776 0.24164 0.24775 0.25616 0.25895 0.26277 0.26950 0.27017 0.27901 0.28450 0.28742 0.29104 0.29393 0.29939 0.30818 0.31164 0.31767 0.32618 0.32940 0.34449 0.35056 0.35937 0.37110 0.38384 0.39962 0.39971 0.41136 0.42059 0.45132 0.45488 0.46325 0.47245 0.49507 0.50135 0.51254 0.51816 0.52393 0.53215 0.53758 0.54781 0.55669 0.56702 0.57119 0.57723 0.58783 0.59485 0.60547 0.61415 0.62253 0.65041 0.66508 0.66986 0.67108 0.70285 0.73790 0.77829 0.92589 0.93339 0.94828 0.96365 0.97903 0.98264 0.99366 1.00377 1.01617 1.02078 1.03558 1.04754 1.05080 1.06481 1.06951 1.07460 1.07798 1.08377 1.09579 1.10189 1.10779 1.12863 1.13205 1.13646 1.15598 1.17598 1.24160 1.25408 1.26612 1.27320 1.28384 1.29107 1.29984 1.30859 1.32182 1.32542 1.33194 1.34692 1.34934 1.36351 1.36795 1.37412 1.38957 1.39299 1.40390 1.42140 1.42526 1.42885 1.43508 1.45680 1.45960 1.46464 1.49480 1.50219 1.50951 1.52093 1.52670 1.55015 1.56865 1.59138 1.59747 1.60159 1.61927 1.63349 1.66788 1.67935 1.70529 1.71599 1.72833 1.73245 1.75054 1.76328 1.78584 1.82274 1.83243 1.86863 1.87554 1.98910 2.01422 2.02049 2.03375 2.03631 2.06523 2.12051 2.13240 2.15716 2.19415 2.21497 2.24539 2.25836 2.28501 2.29603 2.32143 2.32546 2.34053 2.35812 2.38124 2.42968 2.46038 2.46441 2.54470 2.57349 2.60170 2.60615 2.66645 2.68487 2.70015 2.71227 2.72979 2.73879 2.79053 2.80545 2.82459 2.84201 2.86590 2.91270 3.07091 3.08477 3.08575 3.09248 3.10774 3.11811 3.12772 3.14322 3.14843 3.16608 3.16871 3.17369 3.18287 3.19717 3.23730 3.26332 3.30061 3.30227 3.31958 3.32183 3.33524 3.35889 3.37121 3.48264 3.62409 3.67025 3.68021 3.70183 3.71257 3.72070 3.75060 3.77597 3.79508 3.80143 3.80239 3.81963 3.82995 3.84366 3.88267 3.89593 3.90499 3.91985 3.92280 3.93192 3.93696 3.94949 3.95486 3.95794 3.97050 4.09057 4.22663 4.23843 4.36789 4.64897 4.65072 4.99569 5.00356 5.00532 5.01402 5.02871 5.05624 5.06985 5.08774 5.36295 5.37947 5.40894 5.41389 5.43950 5.45731 5.50000 5.58557 5.62191 5.63594 5.66482 5.66820 5.67870 5.70492 5.73670 5.80659 6.32900 6.33377 6.34768 6.40558 6.43094 6.44574 6.50279 6.63174 6.64311 14.54980 49.86130 49.87390 49.90864 49.91157 49.92916 49.94414 49.95454 49.97437 66.82348 66.84048 66.85082 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 1.156832 -0.511917 -0.386150 -0.485608 -1.016454 0.594286 0.595600 0.369510 0.350622 -0.761849 0.337330 -0.788552 0.409109 0.425581 0.408073 -0.714456 0.363755 -0.748101 0.399734 -0.641664 0.322275 0.319052 -0.691522 0.323149 0.360987 -0.675832 0.309896 0.376314 -0.00000 2.2921 3.8883 0.1804 4.5172 -72.7966 -82.2648 -70.1002 -7.6448 -6.9005 6.2600 2.2573 -7.2109 4.9537 -7.6448 -6.9005 6.2600 -83.0820 58.3093 11.2774 44.4410 19.3604 -22.4629 42.0599 -40.5305 1.7466 7.2817 -1459.0111 -1122.5207 -659.5923 -156.3952 -131.7649 76.9481 57.2875 13.9740 20.0148 -473.9658 -312.9987 -354.2291 53.4201 -27.1241 -35.0730 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-217 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF34 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5584711 RMSD=2.265e-09 PG=C01 [X(B1F3H16O8)] 0 0.3515115248 -1.7199876876 0.3988231701 0 -0.539588095 -1.5858797238 -0.6994638902 0 0.2552070712 -3.0131501303 0.9140611205 0 1.6711195306 -1.467923127 -0.0284945011 0 -0.0151887979 -0.7292272946 1.445166352 0 -0.8887795062 -0.1761915944 1.3066889364 0 0.7300669017 -0.0960424006 1.7650150805 0 2.0188927719 2.1487144622 -0.4427772255 0 -1.542123314 3.3744410659 -0.7424108093 0 1.790197995 0.8801079738 2.2282005702 0 1.5470198585 1.2704715717 3.0776147152 0 -2.1085809399 0.6388803229 1.1542122245 0 -1.8250140066 1.418971927 0.6248391961 0 1.7678316502 1.6224294289 1.5687180685 0 -2.6755972222 0.1062960715 0.5534729672 0 1.6901286669 2.7326281339 0.2692047046 0 0.7337498245 2.8215180237 0.0795678622 0 -1.0349121697 2.6248844412 -0.40673542 0 -0.8567074512 2.0397244938 -1.1838666488 0 -3.362059949 -1.0747516938 -0.6239551549 0 -3.9377664375 -1.7287303773 -0.2073150948 0 -2.5152272327 -1.5299942232 -0.7488399711 0 2.3622088071 0.7777067996 -1.633111138 0 2.3313894674 -0.0552713328 -1.1348669779 0 3.1236578542 0.7106596866 -2.222707932 0 -0.3528507977 0.8115681541 -2.3165769433 0 -0.5940020145 -0.0105909635 -1.8628708247 0 0.6206716104 0.8460406543 -2.2183216232 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:.3515,-1.72,.3988;-.5396,-1.5859,-.6995;.2552,-3.0131,.9141;1.6711,-1.4679,-.0285;-.0152,-.7292,1.4452;-.8888,-.1762,1.3067;.7301,-.096,1.765;2.0189,2.1487,-.4428;-1.5421,3.3744,-.7424;1.7902,.8801,2.2282;1.547,1.2705,3.0776;-2.1086,.6389,1.1542;-1.825,1.419,.6248;1.7678,1.6224,1.5687;-2.6756,.1063,.5535;1.6901,2.7326,.2692;.7338,2.8215,.0796;-1.0349,2.6249,-.4067;-.8567,2.0397,-1.1839;-3.3621,-1.0748,-.624;-3.9378,-1.7287,-.2073;-2.5152,-1.53,-.7488;2.3622,.7777,-1.6331;2.3314,-.0553,-1.1349;3.1237,.7107,-2.2227;-.3529,.8116,-2.3166;-.594,-.0106,-1.8629;.6207,.846,-2.2183; 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/ CONF34 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 56 954.3973439991 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) -0.0304148959 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420661 0.000000 1.395354 2.296141 0.000000 1.409788 2.313297 2.298031 0.000000 1.486913 2.368182 2.360400 2.358174 0.000000 2.178497 2.476652 3.084023 3.162968 1.043161 0.000000 2.155686 3.147268 3.075570 2.446286 1.028899 1.684384 0.000000 4.295964 4.534193 5.621071 3.656863 3.998045 4.113439 3.402110 0.000000 5.553510 5.060801 6.839270 5.855177 4.894601 4.151224 4.847091 3.777965 0.000000 3.489547 4.481096 4.386413 3.258850 2.542149 3.023553 1.513700 2.965769 5.113765 0.000000 4.189035 5.174843 4.969825 4.142719 3.017313 3.340978 2.063417 3.658843 5.344351 0.965932 0.000000 3.490978 3.293541 4.356890 4.485928 2.517670 1.474960 2.995182 4.676111 3.376588 4.051187 4.178732 0.000000 3.826410 3.526362 4.904557 4.580825 2.926288 1.971294 3.181777 4.055607 2.402761 3.991353 4.172382 0.984474 0.000000 3.813970 4.556543 4.919879 3.480046 2.953763 3.218894 2.017085 2.094307 4.400757 0.993206 1.565056 4.020666 3.720328 0.000000 3.538731 2.999307 4.295414 4.659485 2.927625 1.959554 3.620404 5.215575 3.693894 4.831855 5.055402 0.982874 1.565791 4.803482 0.000000 4.651288 4.955751 5.957248 4.211130 4.034283 4.023478 3.340740 0.977732 3.447135 2.698057 3.169471 4.426874 3.769403 1.710939 5.102743 0.000000 4.568731 4.653325 5.913437 4.391998 3.877314 3.622801 3.369407 1.541785 2.482130 3.082495 3.472094 3.741338 2.968456 2.173639 4.384138 0.979042 0.000000 4.631307 4.249891 5.932651 4.921051 3.964775 3.286823 3.903216 3.090916 0.965286 4.238913 4.543292 2.744728 1.772747 3.572493 3.155493 2.809689 1.844809 0.000000 4.254425 3.671541 5.582938 4.475308 3.909867 3.333794 3.971808 2.971560 1.564016 4.471356 4.952765 2.999361 2.143448 3.826103 3.172515 3.012956 2.176470 0.988990 0.000000 3.905511 2.869373 4.382637 5.083508 3.949962 3.263727 4.838445 6.275206 4.808484 6.205000 6.580331 2.769409 3.184440 6.196643 1.803453 6.388935 5.696624 4.376084 4.036119 0.000000 4.331903 3.436602 4.526394 5.617793 4.372221 3.741511 5.323948 7.111386 5.662843 6.748878 7.061789 3.287135 3.881267 6.851162 2.353549 7.197499 6.527643 5.236439 4.964658 0.965772 0.000000 3.093771 1.977046 3.555320 4.248323 3.421269 2.950138 4.348289 5.846778 5.000046 5.762643 6.243894 2.913930 3.325626 5.801159 2.097423 6.073828 5.493430 4.423956 3.960155 0.969519 1.535045 0.000000 3.796069 3.857287 5.029726 2.845216 4.171170 4.485674 3.869701 1.847816 4.772859 3.904793 4.806068 5.270333 4.800250 3.364305 5.532760 2.809309 3.124470 4.056660 3.486536 6.100594 6.928550 5.467797 0.000000 3.007225 3.282507 4.154237 1.911963 3.552072 4.042933 3.312886 2.331136 5.188550 3.532428 4.485291 5.043319 4.748226 3.231354 5.286446 3.186694 3.507595 4.364103 3.815150 5.806525 6.554627 5.080701 0.971107 0.000000 4.523855 4.584074 5.651026 3.416235 5.037751 5.416900 4.720379 2.540996 5.572838 4.649453 5.558111 6.227766 5.753224 4.128499 6.457848 3.514682 3.932920 4.925009 4.323067 6.914350 7.737968 6.244185 0.965362 1.548463 0.000000 3.778664 2.897875 5.043335 3.811543 4.079066 3.793540 4.319243 3.305186 3.234298 5.025172 5.737369 3.893429 3.344867 4.500034 3.758955 3.814512 3.310908 2.720445 1.745071 3.934274 4.873779 3.551983 2.799968 3.058267 3.479239 0.000000 2.988527 1.959084 4.177065 3.258762 3.434323 3.187542 3.862903 3.675117 3.689554 4.818155 5.534753 3.437812 3.122137 4.474463 3.191460 4.157914 3.681961 3.043101 2.175742 3.213953 4.107752 2.690866 3.068124 3.014946 3.804035 0.969510 0.000000 3.675105 3.093116 4.983848 3.354581 4.038184 3.968514 4.094687 2.608551 3.639891 4.597881 5.393070 4.343469 3.793836 4.032422 4.369835 3.300112 3.032424 3.031021 2.162782 4.700383 5.608293 4.199855 1.838503 2.216482 2.506649 0.979075 1.528265 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1028,-1.4347,-.1063;-1.5439,-.3873,-.9587;-2.1524,-2.3298,.1037;-.012,-2.1013,-.7008;-.6654,-.8536,1.1905;-.8323,.164,1.3486;.2866,-1.0855,1.5045;2.9246,.0449,-.3225;1.468,3.468,.3363;1.6963,-1.3703,1.9764;1.7807,-1.1982,2.9231;-1.0355,1.5997,1.6183;-.2405,2.0413,1.241;2.2652,-.6941,1.5229;-1.7796,1.8488,1.0264;3.1022,.4406,.5538;2.5382,1.2407,.5707;1.2342,2.5329,.3889;.9582,2.2639,-.5219;-3.0557,1.9446,-.2444;-3.9467,1.8258,.1086;-2.8209,1.085,-.6263;2.1967,-.7166,-1.8406;1.5331,-1.3643,-1.5523;2.6857,-1.1345,-2.5605;.4408,1.4598,-1.9817;-.3532,.9835,-1.6943;1.1124,.7518,-2.0605; 0.5921588 0.5022176 0.4105992 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= 3.98D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 674 674 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564639262512 -936.601996263347 -0.037357000834 -936.602164884524 -0.000168621178 -936.602316386403 -0.000151501879 -936.602325901619 -0.000009515216 -936.602326779139 -0.000000877520 -936.602326810178 -0.000000031039 -936.602326820713 -0.000000010535 -936.602326820779 -0.000000000066 -936.602326820866 -0.000000000088 -936.602326821 10 9.333966857645e+02 -4.128998253231e+03 1.304621114488e+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. PT2532.300S Fri May 5 11:17:28 2023 -24.65875 -24.65501 -24.64598 -19.15892 -19.14022 -19.13500 -19.13443 -19.13096 -19.12809 -19.12383 -19.11799 -6.86449 -1.20901 -1.16856 -1.16128 -1.05999 -1.03138 -1.02730 -1.02181 -1.02088 -1.00981 -1.00462 -0.99824 -0.59608 -0.57914 -0.55222 -0.55065 -0.54347 -0.54005 -0.53473 -0.53025 -0.52448 -0.52337 -0.51026 -0.50235 -0.44572 -0.44028 -0.42903 -0.42636 -0.41919 -0.41367 -0.40846 -0.40354 -0.40154 -0.39770 -0.38999 -0.37908 -0.37679 -0.36578 -0.33795 -0.33624 -0.33460 -0.32965 -0.32846 -0.32449 -0.32026 -0.00522 0.01845 0.02576 0.02850 0.05402 0.06944 0.07388 0.08226 0.08952 0.11007 0.11238 0.11946 0.12471 0.12952 0.13654 0.14605 0.15158 0.15246 0.15507 0.16850 0.17234 0.17875 0.18794 0.19104 0.19196 0.19656 0.20332 0.20777 0.21672 0.21861 0.22265 0.22362 0.23297 0.23592 0.24439 0.25137 0.25427 0.25549 0.26132 0.26766 0.27088 0.27668 0.28097 0.28216 0.28798 0.29130 0.29580 0.30353 0.31058 0.31556 0.32139 0.33039 0.33949 0.34810 0.35899 0.37278 0.38325 0.38961 0.39395 0.40594 0.41250 0.42749 0.43379 0.44277 0.44673 0.45657 0.46427 0.47236 0.47782 0.49055 0.49953 0.50607 0.51477 0.52014 0.52626 0.53116 0.54969 0.55160 0.55840 0.56450 0.56897 0.58047 0.58603 0.59540 0.60521 0.61482 0.62233 0.63611 0.64702 0.65194 0.66293 0.67802 0.68012 0.69204 0.69254 0.70822 0.72513 0.73208 0.73264 0.74178 0.74986 0.77262 0.77897 0.80132 0.80478 0.81186 0.82501 0.83779 0.84010 0.85277 0.86230 0.87179 0.87359 0.88866 0.89235 0.90657 0.91759 0.92027 0.92550 0.93035 0.93887 0.95380 0.96377 0.96492 0.97328 0.97654 0.99482 0.99985 1.01097 1.01507 1.01982 1.02548 1.03073 1.03681 1.03881 1.05156 1.05724 1.06144 1.06908 1.07681 1.08173 1.09486 1.10441 1.11164 1.11667 1.12173 1.13310 1.14055 1.14330 1.15201 1.15708 1.17460 1.18010 1.19369 1.19678 1.20410 1.20694 1.21286 1.22879 1.23511 1.23767 1.25408 1.27153 1.27983 1.28888 1.29269 1.29944 1.30727 1.31607 1.31887 1.32158 1.33882 1.35090 1.35186 1.35994 1.37157 1.37546 1.38434 1.39264 1.39955 1.40699 1.43156 1.43808 1.44222 1.45376 1.45732 1.47464 1.47823 1.49288 1.51421 1.52014 1.52418 1.53012 1.53867 1.54802 1.55598 1.56094 1.57373 1.58549 1.59935 1.60875 1.62319 1.63894 1.64578 1.65139 1.66930 1.69428 1.69648 1.72098 1.72473 1.73883 1.75040 1.76031 1.77087 1.78061 1.82257 1.84246 1.84635 1.88148 1.89022 1.90245 1.91759 1.94979 1.96094 2.00189 2.01253 2.03372 2.04659 2.05643 2.08865 2.12409 2.15553 2.18143 2.19661 2.24037 2.25569 2.26498 2.28150 2.29937 2.30932 2.33331 2.34748 2.35304 2.37588 2.44605 2.51656 2.55641 2.58198 2.63204 2.69573 2.72217 2.73208 2.74047 2.75793 2.76112 2.77542 2.78906 2.81341 2.82411 2.83571 2.85780 2.86603 2.88728 2.91233 2.96957 2.99300 3.01081 3.05505 3.14315 3.15985 3.16214 3.16874 3.19288 3.21424 3.22081 3.23962 3.25245 3.27630 3.30279 3.30680 3.30957 3.31749 3.33292 3.36289 3.37450 3.38268 3.39294 3.40540 3.42136 3.42991 3.43919 3.44801 3.45399 3.46763 3.47944 3.49182 3.49931 3.50643 3.51616 3.52283 3.53039 3.54404 3.55040 3.57104 3.57246 3.60533 3.61953 3.64279 3.68700 3.70544 3.74877 3.79321 3.81620 3.84275 3.86269 3.89637 3.95141 3.97179 4.02304 4.03122 4.03836 4.06935 4.08119 4.09689 4.10497 4.12334 4.14784 4.16854 4.17691 4.18564 4.21110 4.22100 4.27244 4.28680 4.29871 4.32546 4.33285 4.33651 4.35330 4.37410 4.37686 4.38472 4.40389 4.60029 4.61722 4.63661 4.64781 4.65507 4.66886 4.68003 4.68534 4.69736 4.71263 4.71602 4.73782 4.73965 4.74624 4.76722 4.77771 4.80412 4.82078 4.82749 4.84753 4.85797 4.87364 4.88639 4.90548 4.91277 4.92318 4.93380 4.95799 4.97823 5.02313 5.03625 5.03839 5.05781 5.06366 5.08976 5.11259 5.13159 5.14290 5.15315 5.16489 5.18681 5.18838 5.20062 5.21820 5.21923 5.24330 5.25329 5.26907 5.26989 5.28440 5.29130 5.29633 5.30066 5.31325 5.33113 5.34231 5.35499 5.37445 5.38809 5.38916 5.39968 5.41139 5.42066 5.42538 5.43461 5.44208 5.45242 5.45949 5.47982 5.48731 5.49569 5.54057 5.55536 5.56229 5.57778 5.58569 5.59562 5.59742 5.60802 5.61587 5.62161 5.64990 5.66301 5.66775 5.67930 5.71827 5.72645 5.73812 5.74723 5.76828 5.78149 5.79529 5.80610 5.82895 5.86735 5.90327 5.90974 5.94597 5.96754 6.11717 6.45256 6.46766 6.50771 6.52048 6.55471 6.57905 6.63893 6.64494 6.64730 6.64889 6.66090 6.70643 6.72571 6.74804 6.75364 6.79608 6.85996 6.87384 6.91479 6.92978 6.94203 6.95364 6.95859 6.97486 6.99331 7.00497 7.01455 7.02929 7.03698 7.05089 7.06624 7.08624 7.09995 7.12098 7.14105 7.16313 7.17253 7.22514 7.35808 7.37121 7.38256 7.43404 7.45531 7.67636 8.04895 8.05650 14.35178 14.36399 14.37500 14.37920 14.38352 14.39400 14.39957 14.40791 14.41948 14.42049 14.42836 14.44315 14.44709 14.45093 14.45962 14.46681 14.47257 14.48122 14.49048 14.49585 14.50024 14.51172 14.52785 14.58590 14.66781 14.67260 14.67935 14.68495 14.69738 14.70211 14.71270 14.76643 14.91491 15.04131 15.04713 15.05398 15.07570 15.07920 15.08334 15.09551 15.99037 19.32469 19.33951 19.36003 19.36700 19.37151 19.38969 19.40300 19.41660 19.43845 19.49104 19.51113 19.57532 19.60195 19.63412 19.64971 49.99201 50.02437 50.03211 50.04056 50.05573 50.07344 50.08927 50.15403 66.98537 67.06692 67.07408 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 1.277939 -0.445456 -0.587790 -0.436852 -1.140209 0.717150 0.692639 0.395125 0.304437 -0.869572 0.310532 -0.933088 0.462403 0.527291 0.452060 -0.811325 0.397402 -0.763780 0.462813 -0.686589 0.292898 0.380091 -0.672359 0.363751 0.324765 -0.756085 0.345374 0.396435 -0.00000 2.3886 3.9426 0.2766 4.6180 -72.1056 -81.1917 -69.4000 -7.7385 -6.7276 5.9878 2.1268 -6.9593 4.8324 -7.7385 -6.7276 5.9878 -78.8345 58.3829 11.4742 43.2024 19.6869 -21.4742 41.5673 -39.0406 1.8386 7.1847 -1448.6385 -1113.7646 -655.1626 -154.9588 -128.9212 73.2554 54.7062 12.0479 18.5730 -469.4141 -311.0690 -349.9844 53.3233 -25.2027 -34.5074 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-217 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF34water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6023268 RMSD=2.322e-09 Dipole=-0.5088212,1.6983328,-0.3972047 Quadrupole=6.118279,-6.7775566,0.6592777,2.2778116,-6.9216593,2.0071733 PG=C01 [X(B1F3H16O8)] 0 0.3515115248 -1.7199876876 0.3988231701 0 -0.539588095 -1.5858797238 -0.6994638902 0 0.2552070712 -3.0131501303 0.9140611205 0 1.6711195306 -1.467923127 -0.0284945011 0 -0.0151887979 -0.7292272946 1.445166352 0 -0.8887795062 -0.1761915944 1.3066889364 0 0.7300669017 -0.0960424006 1.7650150805 0 2.0188927719 2.1487144622 -0.4427772255 0 -1.542123314 3.3744410659 -0.7424108093 0 1.790197995 0.8801079738 2.2282005702 0 1.5470198585 1.2704715717 3.0776147152 0 -2.1085809399 0.6388803229 1.1542122245 0 -1.8250140066 1.418971927 0.6248391961 0 1.7678316502 1.6224294289 1.5687180685 0 -2.6755972222 0.1062960715 0.5534729672 0 1.6901286669 2.7326281339 0.2692047046 0 0.7337498245 2.8215180237 0.0795678622 0 -1.0349121697 2.6248844412 -0.40673542 0 -0.8567074512 2.0397244938 -1.1838666488 0 -3.362059949 -1.0747516938 -0.6239551549 0 -3.9377664375 -1.7287303773 -0.2073150948 0 -2.5152272327 -1.5299942232 -0.7488399711 0 2.3622088071 0.7777067996 -1.633111138 0 2.3313894674 -0.0552713328 -1.1348669779 0 3.1236578542 0.7106596866 -2.222707932 0 -0.3528507977 0.8115681541 -2.3165769433 0 -0.5940020145 -0.0105909635 -1.8628708247 0 0.6206716104 0.8460406543 -2.2183216232