Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF61 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7825,1.2893,1.3967;1.6094,.8172,.9518;.5569,2.1114,.8121;2.4847,.1602,-.6436;.7325,1.7899,-2.3917;.3554,.9438,-2.1189;-1.1543,-.3689,.9873;.0062,.6475,1.2857;1.684,1.6433,-2.37;-1.8695,-.202,1.6126;2.7069,.1555,.2951;2.6805,-.8048,.5669;-.0046,-2.8792,1.5814;-.4246,-2.0108,1.441;-.3162,-3.4106,.8414;.2433,3.2192,-.1434;-.7114,3.3493,-.1064;.4051,2.7755,-1.0115;2.6079,-2.3642,1.0654;1.6617,-2.5665,1.252;3.035,-2.3837,1.928;-1.6231,-.4089,-.4038;-2.5913,-1.4,-.5821;-2.1552,.8255,-.7997;-.5013,-.7046,-1.2041; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071840/Gau-3840.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071840/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF61 #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 7H2O-BF3/ CONF61 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 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 (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 1 1 1 2 3 4 5 5 5 7 7 7 7 11 12 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 14 22 12 19 14 15 20 17 18 20 21 23 24 25 1.051 1.0336 1.0133 1.44 1.4962 0.9646 0.9657 0.963 1.7272 1.5713 0.9646 1.8532 1.4685 0.9984 1.6388 0.9747 0.9629 1.7271 0.9643 0.9882 0.9854 0.9627 1.3969 1.4013 1.4093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 8 10 10 14 2 2 4 14 14 15 3 3 17 12 12 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 14 22 14 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 106.8332 105.7726 105.939 104.2442 101.553 104.8431 108.2192 103.6387 115.6805 106.6487 112.4654 109.4763 105.4237 107.3217 105.2803 103.9791 103.1133 105.3994 106.4331 101.1956 104.8571 107.1855 105.7897 104.6083 111.1928 111.3926 106.8286 109.0093 109.292 109.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 11 7 5 13 1 1 1 11 7 5 13 2 3 8 12 14 18 20 2 3 8 12 14 18 20 11 16 7 19 13 16 19 11 16 7 19 13 16 19 5 4 5 7 4 2 1 5 4 5 7 4 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.0585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.4965 175.5294 178.7208 175.6317 171.8549 178.5841 181.4542 177.1184 177.8791 181.7668 184.5096 182.2935 179.9603 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 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 10 10 22 22 8 8 8 10 10 10 14 14 14 2 2 4 4 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 14 22 10 14 22 4 12 4 12 17 18 17 18 3 17 3 17 15 20 15 20 15 20 23 24 25 23 24 25 23 24 25 20 21 20 21 12 21 12 21 159.4418 45.7576 -73.1381 -88.6871 157.6287 38.733 -43.4445 -154.8814 68.4576 -42.9793 147.6869 39.0326 36.6501 -72.0043 39.0203 -70.0278 -68.2032 -177.2513 -136.8921 -28.5148 108.2386 -143.3841 -13.85 94.5273 176.1771 -62.0139 57.0023 -58.7762 63.0328 -177.951 59.5888 -178.6022 -59.586 29.1638 -81.6507 -82.7158 166.4697 -4.2593 107.439 104.4002 -143.9015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 801.7949137306 25 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= 326 RedAO= T EigKep= 1.40D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 38 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00222 0.00336 0.00393 0.00497 0.00623 0.00817 0.01045 0.01324 0.01622 0.01781 0.01892 0.02179 0.02463 0.02718 0.03121 0.03309 0.03705 0.04145 0.04312 0.04492 0.04626 0.04881 0.05583 0.05958 0.06180 0.06602 0.06676 0.07078 0.07399 0.07725 0.07991 0.08310 0.08552 0.08862 0.09122 0.09525 0.10267 0.10663 0.10818 0.10999 0.11778 0.12005 0.13479 0.15515 0.18580 0.19807 0.25158 0.25778 0.29765 0.37695 0.41164 0.41705 0.44457 0.45810 0.46102 0.46592 0.49870 0.50706 0.52889 0.53684 0.54450 0.54656 0.54852 0.54914 0.56190 0.62627 1.05189 1.35214 -2.76888158e-08 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 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 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 1.95239 1.93463 1.92318 2.85710 2.93194 1.82676 1.84008 1.82513 3.31715 2.95649 1.82536 3.41526 2.76238 1.87573 3.22260 1.85373 1.82407 3.30806 1.82607 1.86686 1.86433 1.82403 2.66714 2.67244 2.69836 1.85721 1.86542 1.86415 1.83398 1.75901 1.92704 1.93921 1.76266 1.96868 1.88090 1.95669 1.94493 1.87747 1.88634 1.84318 1.83314 1.88557 1.92144 1.91257 1.73637 1.84058 1.83616 1.92438 1.83870 1.94662 1.94962 1.86419 1.90287 1.90213 1.89703 3.12302 3.02003 3.06765 3.09691 3.09952 2.96869 3.09069 3.13893 3.11309 3.09915 3.16383 3.09484 3.18878 3.17412 2.80445 0.80298 -1.26032 -1.51966 2.76205 0.69875 -0.72939 -2.71069 1.25295 -0.72835 2.64614 0.73430 0.68888 -1.22296 0.57250 -1.37623 -1.33105 3.00342 -2.67057 -0.61610 1.58488 -2.64384 -0.58250 1.47197 3.01702 -1.13173 0.94040 -1.06131 1.07313 -3.13793 1.04859 -3.10016 -1.02804 0.33419 -1.63177 -1.66297 2.65425 0.17876 2.20835 2.16250 -2.09109 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00066 -0.00000 0.00041 0.00238 0.00003 -0.00005 -0.00013 -0.00002 -0.00080 -0.00193 0.00002 0.00089 -0.00025 0.00001 -0.00082 -0.00010 -0.00003 0.00054 -0.00003 0.00001 -0.00009 -0.00004 0.00000 -0.00005 0.00003 0.00026 0.00007 0.00042 -0.00013 0.00048 -0.00126 -0.00056 0.00309 0.00025 -0.00203 0.00029 -0.00094 0.00041 -0.00069 0.00011 -0.00006 -0.00112 -0.00102 -0.00067 -0.00033 0.00006 0.00193 0.00126 0.00006 0.00007 0.00007 -0.00003 -0.00004 -0.00007 0.00000 0.00034 0.00001 0.00032 0.00027 -0.00075 -0.00061 -0.00009 0.00014 -0.00013 -0.00075 0.00021 0.00016 -0.00060 0.00036 -0.00229 -0.00128 -0.00187 -0.00174 -0.00074 -0.00133 -0.00024 -0.00024 0.00047 0.00046 0.00068 0.00095 0.00035 0.00062 0.00036 0.00121 0.00072 0.00157 0.00550 0.00345 0.00543 0.00338 0.00701 0.00496 0.00172 0.00177 0.00179 0.00140 0.00145 0.00147 -0.00167 -0.00163 -0.00160 0.00178 0.00018 0.00147 -0.00013 -0.00404 -0.00166 -0.00533 -0.00294 0.00069 -0.00005 -0.00044 -0.00249 0.00019 0.00006 0.00015 0.00003 0.00096 0.00206 -0.00003 -0.00075 0.00027 0.00001 0.00079 0.00009 0.00004 -0.00042 0.00003 -0.00001 0.00010 0.00005 0.00002 0.00005 0.00002 -0.00026 -0.00003 -0.00044 0.00018 -0.00056 0.00144 0.00055 -0.00351 -0.00026 0.00242 -0.00031 0.00101 -0.00040 0.00072 -0.00007 0.00006 0.00139 0.00092 0.00093 0.00031 -0.00005 -0.00232 -0.00141 -0.00005 -0.00006 -0.00007 0.00000 0.00006 0.00006 0.00001 -0.00025 0.00004 -0.00032 -0.00013 0.00076 0.00054 0.00015 -0.00031 0.00003 0.00084 -0.00019 0.00013 0.00054 -0.00049 0.00248 0.00126 0.00199 0.00195 0.00073 0.00146 0.00042 0.00032 -0.00024 -0.00034 -0.00074 -0.00107 -0.00045 -0.00078 -0.00018 -0.00129 -0.00060 -0.00171 -0.00552 -0.00353 -0.00543 -0.00343 -0.00726 -0.00527 -0.00207 -0.00209 -0.00211 -0.00178 -0.00181 -0.00183 0.00182 0.00180 0.00178 -0.00198 -0.00017 -0.00175 0.00006 0.00406 0.00133 0.00547 0.00275 0.00003 -0.00005 -0.00002 -0.00011 0.00022 0.00000 0.00002 0.00000 0.00016 0.00013 -0.00000 0.00014 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00013 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00005 -0.00000 0.00005 -0.00001 0.00005 -0.00008 0.00018 -0.00001 -0.00042 -0.00002 0.00038 -0.00002 0.00007 0.00001 0.00003 0.00004 0.00000 0.00027 -0.00010 0.00025 -0.00002 0.00001 -0.00038 -0.00014 0.00002 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00009 0.00004 -0.00001 0.00014 0.00001 -0.00007 0.00006 -0.00017 -0.00010 0.00008 0.00002 0.00029 -0.00007 -0.00013 0.00019 -0.00002 0.00012 0.00021 -0.00000 0.00014 0.00018 0.00007 0.00023 0.00012 -0.00006 -0.00012 -0.00010 -0.00016 0.00019 -0.00008 0.00012 -0.00014 -0.00002 -0.00008 0.00000 -0.00005 -0.00025 -0.00030 -0.00034 -0.00032 -0.00031 -0.00038 -0.00036 -0.00035 0.00015 0.00017 0.00018 -0.00021 0.00002 -0.00029 -0.00007 0.00002 -0.00032 0.00014 -0.00020 1.95242 1.93458 1.92315 2.85699 2.93216 1.82676 1.84010 1.82513 3.31731 2.95662 1.82536 3.41540 2.76240 1.87575 3.22257 1.85372 1.82407 3.30819 1.82607 1.86686 1.86433 1.82404 2.66716 2.67244 2.69841 1.85721 1.86547 1.86414 1.83403 1.75893 1.92721 1.93920 1.76224 1.96866 1.88128 1.95667 1.94501 1.87748 1.88637 1.84322 1.83314 1.88584 1.92133 1.91282 1.73636 1.84059 1.83578 1.92423 1.83872 1.94663 1.94962 1.86416 1.90288 1.90212 1.89705 3.12311 3.02008 3.06765 3.09704 3.09953 2.96863 3.09076 3.13876 3.11299 3.09924 3.16384 3.09513 3.18871 3.17398 2.80464 0.80296 -1.26020 -1.51946 2.76205 0.69889 -0.72921 -2.71062 1.25318 -0.72823 2.64608 0.73418 0.68878 -1.22312 0.57268 -1.37631 -1.33092 3.00327 -2.67059 -0.61618 1.58489 -2.64389 -0.58275 1.47166 3.01668 -1.13205 0.94008 -1.06169 1.07277 -3.13829 1.04873 -3.09999 -1.02786 0.33399 -1.63176 -1.66326 2.65418 0.17877 2.20803 2.16264 -2.09129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.000735 0.000250 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.373657e-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 1 1 1 2 3 4 5 5 5 7 7 7 7 11 12 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 14 22 12 19 14 15 20 17 18 20 21 23 24 25 1.0332 1.0238 1.0177 1.5119 1.5515 0.9667 0.9737 0.9658 1.7554 1.5645 0.9659 1.8073 1.4618 0.9926 1.7053 0.981 0.9653 1.7506 0.9663 0.9879 0.9866 0.9652 1.4114 1.4142 1.4279 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 8 10 10 14 2 2 4 14 14 15 3 3 17 12 12 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 14 22 14 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 106.4103 106.8805 106.808 105.0791 100.7838 110.4111 111.1088 100.9931 112.797 107.7674 112.1102 111.4364 107.5713 108.0794 105.6065 105.0312 108.035 110.0902 109.5823 99.4869 105.4577 105.2043 110.2586 105.3496 111.5331 111.7048 106.8104 109.0263 108.984 108.6921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 1 11 7 5 13 1 1 1 11 7 5 2 3 8 12 14 18 20 2 3 8 12 14 18 11 16 7 19 13 16 19 11 16 7 19 13 16 5 4 5 7 4 2 1 5 4 5 7 4 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 178.9359 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.0352 175.7637 177.4396 177.5893 170.0937 177.0837 179.8473 178.3671 177.5683 181.2739 177.3214 182.7036 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 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 10 10 22 22 8 8 8 10 10 10 14 14 14 2 2 4 4 14 14 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 10 14 22 10 14 22 4 12 4 12 17 18 17 18 3 17 3 17 15 20 15 20 15 20 23 24 25 23 24 25 23 24 25 20 21 20 21 12 21 12 160.6833 46.0075 -72.2109 -87.0703 158.2539 40.0355 -41.7908 -155.3111 71.7887 -41.7316 151.6127 42.0721 39.4701 -70.0705 32.8017 -78.8519 -76.2633 172.0831 -153.0121 -35.3 90.8072 -151.4807 -33.3745 84.3376 172.8627 -64.8432 53.8809 -60.8085 61.4856 -179.7903 60.0796 -177.6263 -58.9022 19.1478 -93.4936 -95.2813 152.0772 10.2419 126.5291 123.9022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0256575762 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7825,1.2893,1.3967;1.6094,.8172,.9518;.5569,2.1114,.8121;2.4847,.1602,-.6436;.7325,1.7899,-2.3917;.3554,.9438,-2.1189;-1.1543,-.3689,.9873;.0062,.6475,1.2857;1.684,1.6433,-2.37;-1.8695,-.202,1.6126;2.7069,.1555,.2951;2.6805,-.8048,.5669;-.0047,-2.8792,1.5814;-.4246,-2.0108,1.441;-.3162,-3.4106,.8414;.2433,3.2192,-.1434;-.7114,3.3493,-.1064;.4051,2.7755,-1.0115;2.6079,-2.3642,1.0654;1.6617,-2.5665,1.252;3.035,-2.3837,1.928;-1.6231,-.4089,-.4038;-2.5913,-1.4,-.5821;-2.1552,.8255,-.7997;-.5013,-.7046,-1.2041; 0.000000 1.051027 0.000000 1.033634 1.673995 0.000000 2.887043 1.934659 3.105219 0.000000 3.821592 3.590811 3.224606 2.963456 0.000000 3.558283 3.319342 3.161444 2.706404 0.965667 0.000000 2.582287 3.007629 3.018334 4.022602 4.431404 3.694683 0.000000 1.013306 1.646339 1.634148 3.178399 3.918624 3.435315 1.571263 0.000000 3.889166 3.423751 3.408065 2.412685 0.963028 1.522360 4.834835 4.143729 0.000000 3.050248 3.684908 3.446783 4.917385 5.174232 4.493084 0.964631 2.084982 5.647477 0.000000 2.490462 1.439977 2.952166 0.964635 3.713283 3.461018 3.957574 2.918362 3.219076 4.775686 0.000000 2.945603 1.981496 3.615820 1.560402 4.390986 3.959513 3.882309 3.126939 3.951133 4.707428 0.998362 0.000000 4.246184 4.082221 5.080619 4.514945 6.174860 5.332646 2.824219 3.539071 6.238374 3.262791 4.267999 3.541490 0.000000 3.514219 3.517626 4.283805 4.185908 5.520232 4.691548 1.853164 2.697459 5.685182 2.321432 3.976357 3.443799 0.974742 0.000000 4.858505 4.646996 5.590675 4.775017 6.212741 5.308072 3.158455 4.095103 6.313145 3.647261 4.706864 3.980708 0.962868 1.526658 0.000000 2.527271 2.972466 1.496211 3.825126 2.708641 3.015432 4.013239 2.951669 3.084919 4.387812 3.955770 4.757897 6.342466 5.505393 6.725908 0.000000 2.955432 3.594141 1.996184 4.546901 3.120753 3.312876 3.900936 3.122961 3.711144 4.112004 4.695406 5.405159 6.491726 5.586377 6.837516 0.964267 0.000000 2.854871 3.023207 1.946655 3.361512 1.727233 2.141013 4.038988 3.156646 2.182424 4.574429 3.724231 4.526309 6.234242 5.441596 6.497781 0.988249 1.547621 0.000000 4.097626 3.336369 4.929707 3.050986 5.720639 5.114400 4.259290 3.985960 5.358694 5.002204 2.636678 1.638766 2.712341 3.075996 3.113790 6.182858 6.710897 5.965113 0.000000 3.957470 3.397389 4.826676 3.421284 5.754827 5.039022 3.581812 3.615480 5.553488 4.265027 3.068735 2.147288 1.727128 2.167254 2.189358 6.118315 6.517228 5.936253 0.985405 0.000000 4.341313 3.637393 5.252770 3.658804 6.432701 5.884704 4.742789 4.332876 6.042653 5.377096 3.036625 2.114446 3.099174 3.513481 3.669581 6.593676 7.144340 6.494113 0.962686 1.541524 0.000000 3.451472 3.713486 3.547206 4.153880 3.786145 2.947139 1.468543 2.573980 4.360500 2.042001 4.422149 4.429431 3.558436 2.721321 3.502643 4.088369 3.878701 3.824003 4.887022 4.264559 5.570833 0.000000 4.746612 4.991436 4.917768 5.310646 4.949468 4.066678 2.364580 3.798447 5.544002 2.602492 5.590999 5.428277 3.682303 3.026630 3.353324 5.437326 5.129956 5.157220 5.538547 4.776225 6.238807 1.396925 0.000000 3.697157 4.152089 3.406852 4.689900 3.435575 2.838560 2.370957 3.008698 4.227783 2.637525 5.028625 5.282937 4.900876 4.007464 4.900946 3.451596 2.989160 3.225261 6.028251 5.503030 6.684034 1.401284 2.278199 0.000000 3.519626 3.379145 3.621380 3.158781 3.025762 2.070773 2.311087 2.878350 3.412836 3.171516 3.644111 3.642838 3.568493 2.950944 3.397158 4.132302 4.205198 3.601322 4.191894 3.765271 5.013383 1.409309 2.288755 2.289125 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3331,-1.3277,-1.5534;.1193,-1.8747,-.7783;-1.3529,-1.362,-1.3882;.2473,-2.283,1.1085;-2.4094,-1.085,1.6458;-1.6795,-.4532,1.6221;.3407,1.1129,-1.0457;-.0596,-.3632,-1.406;-1.9972,-1.9134,1.9126;.2593,1.6504,-1.8425;.7211,-2.581,.3228;1.6505,-2.2316,.4278;3.0754,.9109,-.3698;2.151,.9948,-.6674;3.1189,1.4683,.4141;-2.8023,-1.3825,-1.0176;-3.176,-.551,-1.3318;-2.7508,-1.2822,-.0359;3.1755,-1.6424,.5397;3.1526,-.7118,.2164;3.6889,-2.1168,-.1223;-.3621,1.7007,.102;.1245,2.9776,.3921;-1.7419,1.7797,-.1293;-.1276,.852,1.2024; 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0.6837447 0.5931179 0.4095608 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.46D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 5.08014261e-01 -2.07157154e+00 -9.15985276e-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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000751926 0.000445298 0.000682205 -0.002323905 0.001837255 0.001324756 0.001406489 -0.002170919 0.001792125 0.000327303 0.000717681 -0.002829693 -0.000668335 0.002603092 -0.000905053 -0.003175896 -0.005042197 0.001954115 0.001102217 -0.001462228 0.002183558 -0.001162900 -0.000814017 -0.000605979 0.003617621 -0.000509249 -0.000659934 -0.001521207 -0.000084689 -0.000212668 0.002311678 -0.000316826 -0.000345914 0.000185183 0.000130464 -0.000131870 0.001723697 -0.001638705 0.002044086 -0.002373236 0.005031313 -0.001154007 -0.001117909 -0.002531339 -0.001920945 0.000538863 0.002298348 -0.000569762 -0.002427467 0.001446800 0.000189891 0.000122703 -0.000127074 -0.000880991 0.001419988 -0.000570901 -0.001498658 -0.002050974 -0.000673704 0.000370293 0.002262726 -0.000750638 0.002434224 0.004036396 0.000899468 0.007915324 -0.007475347 -0.007873932 -0.000977348 -0.003663349 0.008810104 -0.002615506 0.008153735 0.000346595 -0.005582249 0.008810104 0.002812736 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.073197015164 -860.073203103523 -0.000006088358 -860.073203064747 0.000000038775 -860.073203195977 -0.000000131230 -860.073203196976 -0.000000000999 -860.073203197075 -0.000000000099 -860.073203197111 -0.000000000037 -860.073203197 7 8.572641425284e+02 -3.638913737842e+03 1.121724201317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT17387.600S Tue Apr 25 04:53:34 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.724116 0.496543 0.512237 0.299044 -0.590620 0.298948 -0.806383 0.492937 0.303298 0.321274 -0.692497 0.462234 -0.709879 0.401206 0.307991 -0.706116 0.315714 0.414526 -0.765974 0.447896 0.319650 0.913232 -0.431711 -0.444372 -0.435064 -0.00000 -24.64650 -24.63754 -24.63715 -19.17466 -19.13634 -19.13574 -19.13357 -19.13203 -19.12648 -19.12549 -6.85481 -1.19583 -1.15412 -1.14840 -1.07997 -1.02943 -1.02655 -1.02202 -1.01500 -1.01033 -1.00340 -0.57808 -0.57557 -0.56981 -0.54321 -0.54196 -0.53923 -0.53568 -0.53326 -0.52522 -0.49807 -0.49590 -0.44452 -0.43402 -0.42490 -0.41713 -0.41392 -0.41141 -0.40792 -0.39568 -0.39021 -0.38524 -0.38085 -0.36736 -0.36235 -0.34008 -0.33604 -0.32983 -0.32970 -0.32621 -0.32524 -0.00778 0.01708 0.02207 0.03122 0.06089 0.06302 0.07921 0.08726 0.09921 0.10823 0.12528 0.13100 0.13250 0.14398 0.14606 0.14864 0.15399 0.16351 0.16561 0.17373 0.18083 0.18534 0.19639 0.19885 0.20719 0.20957 0.22218 0.22602 0.22889 0.23241 0.24566 0.24668 0.25374 0.26014 0.26851 0.27236 0.27367 0.27827 0.28643 0.28746 0.29108 0.29591 0.30096 0.30256 0.31120 0.31951 0.33122 0.34025 0.35091 0.35147 0.35879 0.37336 0.37803 0.39251 0.40105 0.41891 0.44618 0.45517 0.47631 0.49554 0.50503 0.50717 0.51539 0.53189 0.53805 0.54775 0.55545 0.56800 0.57500 0.58033 0.59013 0.60316 0.62036 0.62838 0.64923 0.65872 0.67344 0.68436 0.69733 0.76032 0.92577 0.94003 0.95864 0.96125 0.96509 0.97385 0.98552 0.99420 1.00134 1.01414 1.03237 1.04165 1.04290 1.05057 1.07327 1.07705 1.09873 1.10444 1.11869 1.12838 1.13331 1.16756 1.19178 1.20526 1.22443 1.22816 1.26398 1.28350 1.29158 1.29985 1.30957 1.32238 1.33074 1.34940 1.35222 1.35535 1.37552 1.37814 1.38769 1.40171 1.40381 1.41966 1.43545 1.43951 1.44697 1.45837 1.46324 1.48027 1.50065 1.51779 1.53866 1.55693 1.56148 1.57875 1.59385 1.60906 1.62199 1.63554 1.65105 1.66286 1.67390 1.70200 1.73854 1.74867 1.76412 1.78904 1.80198 1.85892 1.88849 1.96941 2.00197 2.01314 2.02228 2.02748 2.04236 2.04842 2.07425 2.10719 2.16008 2.21184 2.26247 2.27673 2.29625 2.30128 2.34894 2.37019 2.40059 2.43119 2.46798 2.49997 2.58532 2.60457 2.61666 2.64166 2.64782 2.70221 2.72279 2.72943 2.74895 2.77767 2.79117 2.81738 2.87015 2.90113 3.08334 3.08832 3.09718 3.09970 3.11173 3.11405 3.12662 3.14792 3.15627 3.17397 3.18183 3.20270 3.21293 3.27661 3.29458 3.30097 3.30698 3.31571 3.33260 3.33890 3.50314 3.50743 3.65911 3.68328 3.70860 3.73257 3.74304 3.78448 3.80628 3.81062 3.83004 3.84082 3.84384 3.86234 3.87836 3.88903 3.89685 3.90523 3.90952 3.92490 3.92764 3.93005 3.96767 3.97535 4.09978 4.22596 4.24773 4.36981 4.65048 4.65716 4.96343 4.98676 4.99261 5.00924 5.03152 5.10813 5.18677 5.32137 5.36130 5.38426 5.39535 5.40850 5.41359 5.55274 5.63330 5.64450 5.65781 5.66455 5.68981 5.72867 5.75357 6.31799 6.32528 6.35189 6.40639 6.42343 6.45299 6.49934 6.57623 6.65449 14.54859 49.86558 49.88000 49.89934 49.91395 49.92882 49.94131 49.97654 66.82910 66.84630 66.85945 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.716615 0.504200 0.508388 0.298030 -0.622801 0.299397 -0.790234 0.513140 0.309210 0.331049 -0.692108 0.442500 -0.735996 0.412040 0.316058 -0.707320 0.317142 0.408382 -0.761347 0.438106 0.322852 0.908549 -0.430537 -0.444245 -0.427842 -0.00000 8.84073123e-01 -1.78941302e+00 -1.11403170e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2471 -4.5482 -2.8316 5.8098 -69.0427 -78.8486 -66.6051 3.2736 3.3069 -11.8978 2.4561 -7.3498 4.8937 3.2736 3.3069 -11.8978 35.4201 -16.4835 -4.8935 27.2947 -5.2295 -20.6182 -11.3801 2.6730 6.1710 21.7232 -1403.5994 -1393.3786 -435.0033 -99.4116 49.5086 22.8785 -90.1854 16.8437 -48.9390 -440.8147 -382.2292 -248.5479 48.7012 -32.8771 1.3582 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0732032 2.363E-9 6.91E-6 -1.4183812,1.1787608,0.2396204,-4.321058,-9.4150005,-2.0946514 C01 [X(B1F3H14O7)] 1.6723808 0.4377115 1.4953936 -0.000002521 0.000002163 -0.000009090 -0.000013116 0.000004165 0.000004800 -0.000002660 -0.000016201 0.000008061 0.000000202 0.000010153 0.000001524 0.000005513 -0.000002902 0.000000945 -0.000002250 0.000000681 -0.000002344 0.000005409 -0.000009853 0.000003975 0.000005989 0.000007635 0.000002730 -0.000005256 -0.000001503 -0.000000611 -0.000006399 0.000007156 -0.000005120 0.000009161 0.000001790 -0.000012968 -0.000003458 -0.000002462 0.000008706 -0.000006835 0.000012877 -0.000001916 0.000010144 -0.000009330 0.000009249 0.000014509 0.000002068 0.000002201 -0.000008151 0.000011587 -0.000001085 -0.000003528 -0.000002339 -0.000004906 -0.000008884 -0.000007067 -0.000007375 -0.000002617 -0.000000002 0.000012690 0.000016561 0.000002193 -0.000007778 0.000006090 0.000010692 -0.000003171 -0.000001741 0.000000198 -0.000003321 -0.000001106 -0.000006606 -0.000000899 -0.000001580 -0.000010926 0.000000870 -0.000003476 -0.000004169 0.000004832 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6987,1.2649,1.4074;1.524,.8206,.9728;.4932,2.0996,.8514;2.5913,.2298,-.6442;.741,1.7059,-2.3254;.3784,.8752,-1.9697;-1.2332,-.3863,.9624;-.083,.626,1.2788;1.6898,1.5484,-2.414;-1.9859,-.2531,1.5529;2.7248,.1824,.3121;2.721,-.785,.5346;.0242,-2.7683,1.6782;-.4489,-1.9509,1.413;-.38,-3.4722,1.1557;.2702,3.2744,-.1372;-.6645,3.5192,-.1437;.4243,2.8007,-.9903;2.6436,-2.4339,.9624;1.7091,-2.5857,1.2397;3.1744,-2.5998,1.7513;-1.6285,-.3726,-.4448;-2.5489,-1.4027,-.7344;-2.194,.869,-.8172;-.441,-.5823,-1.2095; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 7H2O-BF3/ CONF61 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6987,1.2649,1.4074;1.524,.8206,.9728;.4932,2.0996,.8514;2.5913,.2298,-.6442;.741,1.7059,-2.3254;.3784,.8752,-1.9697;-1.2332,-.3863,.9624;-.083,.626,1.2788;1.6898,1.5484,-2.414;-1.9859,-.2531,1.5529;2.7248,.1824,.3121;2.721,-.785,.5346;.0242,-2.7683,1.6782;-.4489,-1.9509,1.413;-.38,-3.4722,1.1557;.2702,3.2744,-.1372;-.6645,3.5192,-.1437;.4243,2.8007,-.9903;2.6436,-2.4339,.9624;1.7091,-2.5857,1.2397;3.1744,-2.5998,1.7513;-1.6285,-.3726,-.4448;-2.5489,-1.4027,-.7344;-2.194,.869,-.8172;-.441,-.5823,-1.2095; Optimization 7H2O-BF3/ CONF61 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF61/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 1 1 1 2 3 4 5 5 5 7 7 7 7 11 12 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 14 22 12 19 14 15 20 17 18 20 21 23 24 25 1.0332 1.0238 1.0177 1.5119 1.5515 0.9667 0.9737 0.9658 1.7554 1.5645 0.9659 1.8073 1.4618 0.9926 1.7053 0.981 0.9653 1.7506 0.9663 0.9879 0.9866 0.9652 1.4114 1.4142 1.4279 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 8 10 10 14 2 2 4 14 14 15 3 3 17 12 12 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 14 22 14 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 106.4103 106.8805 106.808 105.0791 100.7838 110.4111 111.1088 100.9931 112.797 107.7674 112.1102 111.4364 107.5713 108.0794 105.6065 105.0312 108.035 110.0902 109.5823 99.4869 105.4577 105.2043 110.2586 105.3496 111.5331 111.7048 106.8104 109.0263 108.984 108.6921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 1 11 7 5 13 1 1 1 11 7 5 13 2 3 8 12 14 18 20 2 3 8 12 14 18 20 11 16 7 19 13 16 19 11 16 7 19 13 16 19 5 4 5 7 4 2 1 5 4 5 7 4 2 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.9359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.0352 175.7637 177.4396 177.5893 170.0937 177.0837 179.8473 178.3671 177.5683 181.2739 177.3214 182.7036 181.8635 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 2 2 2 3 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 10 10 22 22 8 8 8 10 10 10 14 14 14 2 2 4 4 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 14 22 10 14 22 4 12 4 12 17 18 17 18 3 17 3 17 15 20 15 20 15 20 23 24 25 23 24 25 23 24 25 20 21 20 21 12 21 12 21 160.6833 46.0075 -72.2109 -87.0703 158.2539 40.0355 -41.7908 -155.3111 71.7887 -41.7316 151.6127 42.0721 39.4701 -70.0705 32.8017 -78.8519 -76.2633 172.0831 -153.0121 -35.3 90.8072 -151.4807 -33.3745 84.3376 172.8627 -64.8432 53.8809 -60.8085 61.4856 -179.7903 60.0796 -177.6263 -58.9022 19.1478 -93.4936 -95.2813 152.0772 10.2419 126.5291 123.9022 -119.8106 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00087 0.00123 0.00197 0.00242 0.00332 0.00367 0.00473 0.00492 0.00630 0.00787 0.00913 0.00965 0.01088 0.01201 0.01220 0.01294 0.01337 0.01360 0.01482 0.01556 0.01658 0.01748 0.01899 0.02079 0.02175 0.02401 0.02466 0.02618 0.02824 0.03030 0.03258 0.03575 0.03724 0.04617 0.05105 0.05652 0.06097 0.06561 0.06614 0.06883 0.07106 0.07551 0.07836 0.08290 0.10201 0.15933 0.17738 0.19164 0.25967 0.26459 0.33124 0.34614 0.34812 0.36155 0.38484 0.42078 0.44468 0.44900 0.46405 0.48026 0.48451 0.52302 0.52390 0.52399 0.52630 0.52693 0.55849 1.23158 Angle between quadratic step and forces= 68.80 degrees. 1 2 0.00075634 0.00000031 0.00000021 0.00000011 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 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 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 1.95239 1.93463 1.92318 2.85710 2.93194 1.82676 1.84008 1.82513 3.31715 2.95649 1.82536 3.41526 2.76238 1.87573 3.22260 1.85373 1.82407 3.30806 1.82607 1.86686 1.86433 1.82403 2.66714 2.67244 2.69836 1.85721 1.86542 1.86415 1.83398 1.75901 1.92704 1.93921 1.76266 1.96868 1.88090 1.95669 1.94493 1.87747 1.88634 1.84318 1.83314 1.88557 1.92144 1.91257 1.73637 1.84058 1.83616 1.92438 1.83870 1.94662 1.94962 1.86419 1.90287 1.90213 1.89703 3.12302 3.02003 3.06765 3.09691 3.09952 2.96869 3.09069 3.13893 3.11309 3.09915 3.16383 3.09484 3.18878 3.17412 2.80445 0.80298 -1.26032 -1.51966 2.76205 0.69875 -0.72939 -2.71069 1.25295 -0.72835 2.64614 0.73430 0.68888 -1.22296 0.57250 -1.37623 -1.33105 3.00342 -2.67057 -0.61610 1.58488 -2.64384 -0.58250 1.47197 3.01702 -1.13173 0.94040 -1.06131 1.07313 -3.13793 1.04859 -3.10016 -1.02804 0.33419 -1.63177 -1.66297 2.65425 0.17876 2.20835 2.16250 -2.09109 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00006 -0.00011 -0.00001 0.00024 0.00046 -0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00026 0.00002 0.00002 -0.00019 -0.00004 -0.00001 0.00017 -0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00016 -0.00008 0.00005 0.00007 0.00031 -0.00020 -0.00125 0.00005 0.00146 -0.00012 0.00005 0.00004 0.00002 0.00006 -0.00002 0.00103 -0.00098 0.00007 -0.00016 -0.00002 -0.00080 -0.00037 0.00005 0.00001 -0.00001 0.00001 -0.00003 -0.00000 0.00003 -0.00002 -0.00011 0.00001 0.00005 0.00000 0.00006 0.00002 -0.00040 -0.00008 0.00026 0.00007 0.00061 -0.00020 0.00007 0.00087 -0.00006 0.00050 0.00090 -0.00003 0.00053 -0.00009 -0.00027 -0.00008 -0.00026 -0.00003 0.00006 -0.00014 -0.00005 0.00000 -0.00005 -0.00018 -0.00023 0.00086 0.00008 0.00105 0.00026 0.00022 -0.00056 -0.00036 -0.00040 -0.00037 -0.00070 -0.00074 -0.00070 0.00113 0.00109 0.00112 -0.00021 0.00031 -0.00031 0.00020 -0.00026 -0.00101 -0.00022 -0.00098 -0.00006 -0.00011 -0.00001 0.00024 0.00046 -0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00001 0.00026 0.00002 0.00002 -0.00019 -0.00004 -0.00001 0.00017 -0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00001 -0.00003 -0.00002 0.00016 -0.00008 0.00005 0.00007 0.00031 -0.00020 -0.00125 0.00005 0.00146 -0.00012 0.00005 0.00004 0.00002 0.00006 -0.00002 0.00103 -0.00098 0.00007 -0.00016 -0.00002 -0.00080 -0.00037 0.00005 0.00001 -0.00001 0.00001 -0.00003 -0.00000 0.00003 -0.00002 -0.00011 0.00001 0.00005 0.00000 0.00006 0.00002 -0.00040 -0.00008 0.00026 0.00007 0.00061 -0.00020 0.00007 0.00087 -0.00006 0.00050 0.00090 -0.00003 0.00053 -0.00009 -0.00027 -0.00008 -0.00026 -0.00003 0.00006 -0.00014 -0.00005 0.00000 -0.00005 -0.00018 -0.00023 0.00086 0.00008 0.00105 0.00027 0.00022 -0.00056 -0.00036 -0.00040 -0.00037 -0.00070 -0.00074 -0.00070 0.00113 0.00109 0.00112 -0.00021 0.00031 -0.00031 0.00020 -0.00026 -0.00101 -0.00022 -0.00098 1.95233 1.93452 1.92316 2.85734 2.93240 1.82675 1.84007 1.82512 3.31716 2.95653 1.82537 3.41552 2.76240 1.87575 3.22242 1.85369 1.82406 3.30823 1.82606 1.86686 1.86429 1.82402 2.66717 2.67242 2.69833 1.85719 1.86558 1.86407 1.83402 1.75908 1.92734 1.93901 1.76141 1.96873 1.88235 1.95657 1.94498 1.87751 1.88636 1.84324 1.83312 1.88660 1.92046 1.91264 1.73622 1.84057 1.83536 1.92400 1.83875 1.94663 1.94960 1.86420 1.90284 1.90213 1.89707 3.12300 3.01993 3.06767 3.09695 3.09952 2.96875 3.09072 3.13853 3.11301 3.09941 3.16390 3.09546 3.18858 3.17419 2.80532 0.80292 -1.25982 -1.51876 2.76202 0.69928 -0.72948 -2.71096 1.25287 -0.72861 2.64611 0.73436 0.68874 -1.22301 0.57250 -1.37627 -1.33122 3.00319 -2.66970 -0.61602 1.58593 -2.64357 -0.58227 1.47141 3.01666 -1.13213 0.94003 -1.06200 1.07239 -3.13864 1.04972 -3.09908 -1.02692 0.33398 -1.63147 -1.66329 2.65445 0.17850 2.20734 2.16228 -2.09206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.002344 0.000756 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.966219e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 799.8663223107 25 25 25 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) -0.0254647056 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.033159 0.000000 1.023763 1.647162 0.000000 2.976972 2.025535 3.183549 0.000000 3.759012 3.503592 3.210731 2.903301 0.000000 3.414593 3.158144 3.077584 2.659054 0.973727 0.000000 2.579987 3.009731 3.028616 4.193717 4.368572 3.575731 0.000000 1.017701 1.647350 1.639011 3.317588 3.851693 3.290573 1.564508 0.000000 3.958025 3.468124 3.521202 2.384092 0.965817 1.539566 4.866904 4.198852 0.000000 3.087494 3.716029 3.489079 5.100136 5.129810 4.389958 0.965940 2.114054 5.700203 0.000000 2.544961 1.511910 2.991113 0.966679 3.634982 3.345482 4.051157 3.002477 3.220101 4.890852 0.000000 3.008876 2.050015 3.658418 1.560766 4.278346 3.809869 3.997132 3.225905 3.898996 4.845073 0.992593 0.000000 4.098168 3.953111 4.959883 4.579526 6.046597 5.167943 2.787012 3.419368 6.176904 3.222233 4.226823 3.537511 0.000000 3.414452 3.430362 4.196438 4.269721 5.363231 4.484883 1.807278 2.606202 5.609396 2.294497 3.979386 3.489866 0.980954 0.000000 4.864829 4.699601 5.648021 5.076691 6.339371 5.407679 3.207510 4.110722 6.498689 3.619308 4.868990 4.150019 0.965255 1.544384 0.000000 2.570495 2.970722 1.551515 3.861848 2.733125 3.020951 4.107288 3.023904 3.190314 4.515505 3.973339 4.789118 6.314305 5.497664 6.900042 0.000000 3.057157 3.649492 2.084692 4.655222 3.165969 3.378319 4.098736 3.276074 3.818533 4.342203 4.778065 5.517922 6.582295 5.691424 7.116809 0.966314 0.000000 2.860620 2.997356 1.971903 3.380133 1.755361 2.160799 4.088678 3.183680 2.279609 4.647885 3.720802 4.522943 6.188304 5.395986 6.678439 0.987898 1.555175 0.000000 4.202650 3.441752 5.018944 3.111150 5.618532 4.967751 4.384336 4.110636 5.307433 5.151475 2.697139 1.705327 2.735965 3.162292 3.202708 6.279100 6.899804 6.011657 0.000000 3.984522 3.421776 4.856111 3.500665 5.662663 4.903996 3.683944 3.678038 5.517362 4.380942 3.091055 2.182636 1.750550 2.256099 2.270899 6.189295 6.694653 5.969733 0.986560 0.000000 4.602571 3.876747 5.484836 3.752994 6.409400 5.808545 4.994904 4.608632 6.063142 5.672399 3.164493 2.231529 3.155582 3.696502 3.708025 6.819612 7.468010 6.651723 0.965233 1.552133 0.000000 3.395283 3.656728 3.506302 4.267266 3.670354 2.812470 1.461789 2.521264 4.310323 2.032926 4.453353 4.477402 3.602503 2.708156 3.705125 4.123168 4.020724 3.818588 4.947762 4.344567 5.731637 0.000000 4.716981 4.944268 4.902628 5.393967 4.797745 3.909456 2.375578 3.774806 5.431047 2.621057 5.605303 5.455553 3.782337 3.053144 3.543924 5.493572 5.303300 5.155009 5.559173 4.840144 6.353577 1.411391 0.000000 3.670561 4.126711 3.394119 4.830892 3.404315 2.818788 2.380296 2.984739 4.253813 2.630479 5.093255 5.359048 4.937316 3.996364 5.101826 3.510101 3.133143 3.258378 6.121963 5.603565 6.888359 1.414193 2.300728 0.000000 3.399828 3.254440 3.508966 3.189626 2.806839 1.836729 2.320148 2.789173 3.245109 3.182105 3.594701 3.616682 3.651503 2.958132 3.734863 4.065665 4.243613 3.498784 4.202372 3.825565 5.089928 1.427913 2.311311 2.309373 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2419,-1.2504,-1.5814;.2418,-1.7757,-.8348;-1.2448,-1.3883,-1.429;.4314,-2.3813,1.0888;-2.1814,-1.2413,1.6385;-1.4742,-.5805,1.5318;.2317,1.2271,-1.0389;-.0525,-.2638,-1.4188;-1.7429,-2.0228,1.9986;.0985,1.8107,-1.7969;.9267,-2.5418,.2743;1.821,-2.1373,.4214;2.9674,1.0713,-.53;2.0052,1.1635,-.6968;3.1804,1.7706,.1002;-2.7199,-1.629,-1.0128;-3.2662,-.8915,-1.3152;-2.6349,-1.5104,-.0358;3.3405,-1.3869,.6117;3.2437,-.4974,.1963;4.0074,-1.844,.0844;-.5231,1.6666,.1333;-.1289,2.9563,.5495;-1.9159,1.6667,-.1114;-.2422,.7351,1.1784; 0.6837447 0.5931179 0.4095608 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= 326 RedAO= T EigKep= 1.46D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073203197086 -860.073203197 1 8.572641472075e+02 -3.638913733893e+03 1.121724192690e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.54D+01 9.53D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.71D+00 1.49D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.71D-02 1.61D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.89D-05 8.90D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.66D-07 3.79D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.07D-10 1.10D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.21D-13 3.57D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.03D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 433 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.364 1.157 94.092 2.443 -2.821 89.766 90.356 0.452 88.902 2.357 -2.582 84.876 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4414.300S Tue Apr 25 05:02:47 2023 -24.64650 -24.63754 -24.63715 -19.17466 -19.13634 -19.13574 -19.13357 -19.13203 -19.12648 -19.12549 -6.85481 -1.19583 -1.15412 -1.14840 -1.07997 -1.02943 -1.02655 -1.02202 -1.01500 -1.01033 -1.00340 -0.57808 -0.57557 -0.56981 -0.54321 -0.54196 -0.53923 -0.53568 -0.53326 -0.52522 -0.49807 -0.49590 -0.44452 -0.43402 -0.42490 -0.41713 -0.41392 -0.41141 -0.40792 -0.39568 -0.39021 -0.38524 -0.38085 -0.36736 -0.36235 -0.34008 -0.33604 -0.32983 -0.32970 -0.32621 -0.32524 -0.00778 0.01708 0.02207 0.03122 0.06089 0.06302 0.07921 0.08726 0.09921 0.10823 0.12528 0.13100 0.13250 0.14398 0.14606 0.14864 0.15399 0.16351 0.16561 0.17373 0.18083 0.18534 0.19639 0.19885 0.20719 0.20957 0.22218 0.22602 0.22889 0.23241 0.24566 0.24668 0.25374 0.26014 0.26851 0.27236 0.27367 0.27827 0.28643 0.28746 0.29108 0.29591 0.30096 0.30256 0.31120 0.31951 0.33122 0.34025 0.35091 0.35147 0.35879 0.37336 0.37803 0.39251 0.40105 0.41891 0.44618 0.45517 0.47631 0.49554 0.50503 0.50717 0.51539 0.53189 0.53805 0.54775 0.55545 0.56800 0.57500 0.58033 0.59013 0.60316 0.62036 0.62838 0.64923 0.65872 0.67344 0.68436 0.69733 0.76032 0.92577 0.94003 0.95864 0.96125 0.96509 0.97385 0.98552 0.99420 1.00134 1.01414 1.03237 1.04165 1.04290 1.05057 1.07327 1.07705 1.09873 1.10444 1.11869 1.12838 1.13331 1.16756 1.19178 1.20526 1.22443 1.22816 1.26398 1.28350 1.29158 1.29985 1.30957 1.32238 1.33074 1.34940 1.35222 1.35535 1.37552 1.37814 1.38769 1.40171 1.40381 1.41966 1.43545 1.43951 1.44697 1.45837 1.46324 1.48027 1.50065 1.51779 1.53866 1.55693 1.56148 1.57875 1.59385 1.60906 1.62199 1.63554 1.65105 1.66286 1.67390 1.70200 1.73854 1.74867 1.76412 1.78904 1.80198 1.85892 1.88849 1.96941 2.00197 2.01314 2.02228 2.02748 2.04236 2.04842 2.07425 2.10719 2.16008 2.21184 2.26247 2.27673 2.29625 2.30128 2.34894 2.37019 2.40059 2.43119 2.46798 2.49997 2.58532 2.60457 2.61666 2.64166 2.64782 2.70221 2.72279 2.72943 2.74895 2.77767 2.79117 2.81738 2.87015 2.90113 3.08334 3.08832 3.09718 3.09970 3.11173 3.11405 3.12662 3.14792 3.15627 3.17397 3.18183 3.20270 3.21293 3.27660 3.29458 3.30097 3.30698 3.31571 3.33260 3.33890 3.50314 3.50743 3.65911 3.68328 3.70860 3.73257 3.74304 3.78448 3.80628 3.81062 3.83004 3.84082 3.84384 3.86234 3.87836 3.88903 3.89685 3.90523 3.90952 3.92490 3.92764 3.93005 3.96767 3.97535 4.09978 4.22596 4.24773 4.36981 4.65048 4.65716 4.96343 4.98676 4.99261 5.00924 5.03152 5.10813 5.18677 5.32137 5.36130 5.38426 5.39535 5.40850 5.41359 5.55274 5.63330 5.64450 5.65781 5.66455 5.68981 5.72867 5.75357 6.31799 6.32528 6.35189 6.40639 6.42343 6.45299 6.49934 6.57623 6.65449 14.54859 49.86558 49.88000 49.89934 49.91395 49.92882 49.94131 49.97654 66.82910 66.84630 66.85945 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.716616 0.504200 0.508388 0.298030 -0.622801 0.299397 -0.790233 0.513141 0.309210 0.331049 -0.692108 0.442500 -0.735996 0.412040 0.316058 -0.707320 0.317142 0.408382 -0.761347 0.438106 0.322852 0.908549 -0.430537 -0.444245 -0.427842 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.809113 -0.014194 -0.459184 0.048422 -0.007898 0.018204 -0.000388 0.908549 -0.430537 -0.444245 -0.427842 -0.00000 8.84073092e-01 -1.78941290e+00 -1.11403152e+00 9.63636663e+01 1.15718937e+00 9.40916252e+01 2.44333775e+00 -2.82090922e+00 8.97655216e+01 -21.5429 -12.0981 -0.0005 0.0010 0.0011 12.2410 23.8418 38.8117 48.2706 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5152 38.1469 46.9777 52.0993 57.4410 60.6593 75.4973 89.1521 93.3486 112.4665 156.3898 169.5862 208.1995 224.3297 235.2303 249.7422 252.2443 272.8913 292.3506 320.7750 329.3872 331.4711 350.0883 365.3028 396.8755 416.3956 423.5133 437.4050 461.1442 488.0370 505.9107 513.7654 519.7216 548.2766 593.2865 669.1003 741.5757 756.5122 778.8092 836.3119 883.7316 918.5888 949.3225 984.5153 995.3512 1041.1570 1122.2001 1371.5692 1605.1147 1612.5577 1624.6692 1629.0625 1642.7033 1727.0703 1767.0697 2459.8051 2655.6474 2848.4319 3235.3972 3346.9347 3364.7881 3488.1578 3650.4906 3814.3388 3815.6529 3817.1191 3826.8003 3830.2471 3830.7658 6.3246 6.2083 5.5700 6.2978 6.6537 7.5984 5.6995 6.2306 6.8083 5.9669 7.4167 6.5934 5.8668 5.8648 5.6364 5.1025 1.0857 1.1802 4.0120 2.2478 2.1361 2.1133 1.4368 3.0725 1.1405 1.1058 1.1031 1.6825 1.1002 4.5940 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0732032 1.368E-9 6.899E-6 0.1853225 0.2061964 -859.8670068 -859.8660627 -859.938492 -1.4183798,1.1787615,0.2396183,-4.3210586,-9.4150014,-2.0946523 C01 [X(B1F3H14O7)] 1.6723807 0.4377114 1.4953934 -1.4047944 0.0631263 0.0729475 0.0536778 -1.369562 0.1424382 0.1272341 0.1159104 -0.8483979 1.2592498 -0.5031605 -0.3866253 -0.4925474 0.6189006 0.2282824 -0.4213027 0.252404 0.5822374 0.388412 -0.19747 0.1430104 -0.1890186 1.2072401 -0.5443349 0.1356052 -0.5427275 0.781669 0.4357437 0.0041915 -0.0210863 -0.0033299 0.3669853 -0.0699251 -0.0116735 -0.0194599 0.3431168 -0.7461244 -0.0948872 0.0976613 -0.1219425 -0.8662788 -0.1451632 0.0864645 -0.1202658 -1.0466514 0.4847338 0.1920375 -0.0875175 0.1941251 0.5451241 -0.1030192 -0.0809903 -0.0922035 0.4939459 -1.0563637 -0.1446068 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6987,1.2649,1.4074;1.524,.8206,.9728;.4932,2.0996,.8514;2.5913,.2298,-.6442;.741,1.7059,-2.3254;.3784,.8752,-1.9697;-1.2332,-.3863,.9624;-.083,.626,1.2788;1.6898,1.5484,-2.414;-1.9859,-.2531,1.5529;2.7248,.1824,.3121;2.721,-.785,.5346;.0242,-2.7683,1.6782;-.4489,-1.9509,1.413;-.38,-3.4722,1.1557;.2702,3.2744,-.1372;-.6645,3.5192,-.1437;.4243,2.8007,-.9903;2.6436,-2.4339,.9624;1.7091,-2.5857,1.2397;3.1744,-2.5998,1.7513;-1.6285,-.3726,-.4448;-2.5489,-1.4027,-.7344;-2.194,.869,-.8172;-.441,-.5823,-1.2095; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6987,1.2649,1.4074;1.524,.8206,.9728;.4932,2.0996,.8514;2.5913,.2298,-.6442;.741,1.7059,-2.3254;.3784,.8752,-1.9697;-1.2332,-.3863,.9624;-.083,.626,1.2788;1.6898,1.5484,-2.414;-1.9859,-.2531,1.5529;2.7248,.1824,.3121;2.721,-.785,.5346;.0242,-2.7683,1.6782;-.4489,-1.9509,1.413;-.38,-3.4722,1.1557;.2702,3.2744,-.1372;-.6645,3.5192,-.1437;.4243,2.8007,-.9903;2.6436,-2.4339,.9624;1.7091,-2.5857,1.2397;3.1744,-2.5998,1.7513;-1.6285,-.3726,-.4448;-2.5489,-1.4027,-.7344;-2.194,.869,-.8172;-.441,-.5823,-1.2095; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF61 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 799.8663223107 25 25 25 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) -0.0254647056 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.033159 0.000000 1.023763 1.647162 0.000000 2.976972 2.025535 3.183549 0.000000 3.759012 3.503592 3.210731 2.903301 0.000000 3.414593 3.158144 3.077584 2.659054 0.973727 0.000000 2.579987 3.009731 3.028616 4.193717 4.368572 3.575731 0.000000 1.017701 1.647350 1.639011 3.317588 3.851693 3.290573 1.564508 0.000000 3.958025 3.468124 3.521202 2.384092 0.965817 1.539566 4.866904 4.198852 0.000000 3.087494 3.716029 3.489079 5.100136 5.129810 4.389958 0.965940 2.114054 5.700203 0.000000 2.544961 1.511910 2.991113 0.966679 3.634982 3.345482 4.051157 3.002477 3.220101 4.890852 0.000000 3.008876 2.050015 3.658418 1.560766 4.278346 3.809869 3.997132 3.225905 3.898996 4.845073 0.992593 0.000000 4.098168 3.953111 4.959883 4.579526 6.046597 5.167943 2.787012 3.419368 6.176904 3.222233 4.226823 3.537511 0.000000 3.414452 3.430362 4.196438 4.269721 5.363231 4.484883 1.807278 2.606202 5.609396 2.294497 3.979386 3.489866 0.980954 0.000000 4.864829 4.699601 5.648021 5.076691 6.339371 5.407679 3.207510 4.110722 6.498689 3.619308 4.868990 4.150019 0.965255 1.544384 0.000000 2.570495 2.970722 1.551515 3.861848 2.733125 3.020951 4.107288 3.023904 3.190314 4.515505 3.973339 4.789118 6.314305 5.497664 6.900042 0.000000 3.057157 3.649492 2.084692 4.655222 3.165969 3.378319 4.098736 3.276074 3.818533 4.342203 4.778065 5.517922 6.582295 5.691424 7.116809 0.966314 0.000000 2.860620 2.997356 1.971903 3.380133 1.755361 2.160799 4.088678 3.183680 2.279609 4.647885 3.720802 4.522943 6.188304 5.395986 6.678439 0.987898 1.555175 0.000000 4.202650 3.441752 5.018944 3.111150 5.618532 4.967751 4.384336 4.110636 5.307433 5.151475 2.697139 1.705327 2.735965 3.162292 3.202708 6.279100 6.899804 6.011657 0.000000 3.984522 3.421776 4.856111 3.500665 5.662663 4.903996 3.683944 3.678038 5.517362 4.380942 3.091055 2.182636 1.750550 2.256099 2.270899 6.189295 6.694653 5.969733 0.986560 0.000000 4.602571 3.876747 5.484836 3.752994 6.409400 5.808545 4.994904 4.608632 6.063142 5.672399 3.164493 2.231529 3.155582 3.696502 3.708025 6.819612 7.468010 6.651723 0.965233 1.552133 0.000000 3.395283 3.656728 3.506302 4.267266 3.670354 2.812470 1.461789 2.521264 4.310323 2.032926 4.453353 4.477402 3.602503 2.708156 3.705125 4.123168 4.020724 3.818588 4.947762 4.344567 5.731637 0.000000 4.716981 4.944268 4.902628 5.393967 4.797745 3.909456 2.375578 3.774806 5.431047 2.621057 5.605303 5.455553 3.782337 3.053144 3.543924 5.493572 5.303300 5.155009 5.559173 4.840144 6.353577 1.411391 0.000000 3.670561 4.126711 3.394119 4.830892 3.404315 2.818788 2.380296 2.984739 4.253813 2.630479 5.093255 5.359048 4.937316 3.996364 5.101826 3.510101 3.133143 3.258378 6.121963 5.603565 6.888359 1.414193 2.300728 0.000000 3.399828 3.254440 3.508966 3.189626 2.806839 1.836729 2.320148 2.789173 3.245109 3.182105 3.594701 3.616682 3.651503 2.958132 3.734863 4.065665 4.243613 3.498784 4.202372 3.825565 5.089928 1.427913 2.311311 2.309373 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2419,-1.2504,-1.5814;.2418,-1.7757,-.8348;-1.2448,-1.3883,-1.429;.4314,-2.3813,1.0888;-2.1814,-1.2413,1.6385;-1.4742,-.5805,1.5318;.2317,1.2271,-1.0389;-.0525,-.2638,-1.4188;-1.7429,-2.0228,1.9986;.0985,1.8107,-1.7969;.9267,-2.5418,.2743;1.821,-2.1373,.4214;2.9674,1.0713,-.53;2.0052,1.1635,-.6968;3.1804,1.7706,.1002;-2.7199,-1.629,-1.0128;-3.2662,-.8915,-1.3152;-2.6349,-1.5104,-.0358;3.3405,-1.3869,.6117;3.2437,-.4974,.1963;4.0074,-1.844,.0844;-.5231,1.6666,.1333;-.1289,2.9563,.5495;-1.9159,1.6667,-.1114;-.2422,.7351,1.1784; 0.6837447 0.5931179 0.4095608 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= 326 RedAO= T EigKep= 1.46D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073203197094 -860.073203197 1 8.572641408806e+02 -3.638913732080e+03 1.121724197203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT73.600S Tue Apr 25 05:02:57 2023 -24.64650 -24.63754 -24.63715 -19.17466 -19.13634 -19.13574 -19.13357 -19.13203 -19.12648 -19.12549 -6.85481 -1.19583 -1.15412 -1.14840 -1.07997 -1.02943 -1.02655 -1.02202 -1.01500 -1.01033 -1.00340 -0.57808 -0.57557 -0.56981 -0.54321 -0.54196 -0.53923 -0.53568 -0.53326 -0.52522 -0.49807 -0.49590 -0.44452 -0.43402 -0.42490 -0.41713 -0.41392 -0.41141 -0.40792 -0.39568 -0.39021 -0.38524 -0.38085 -0.36736 -0.36235 -0.34008 -0.33604 -0.32983 -0.32970 -0.32621 -0.32524 -0.00778 0.01708 0.02207 0.03122 0.06089 0.06302 0.07921 0.08726 0.09921 0.10823 0.12528 0.13100 0.13250 0.14398 0.14606 0.14864 0.15399 0.16351 0.16561 0.17373 0.18083 0.18534 0.19639 0.19885 0.20719 0.20957 0.22218 0.22602 0.22889 0.23241 0.24566 0.24668 0.25374 0.26014 0.26851 0.27236 0.27367 0.27827 0.28643 0.28746 0.29108 0.29591 0.30096 0.30256 0.31120 0.31951 0.33122 0.34025 0.35091 0.35147 0.35879 0.37336 0.37803 0.39251 0.40105 0.41891 0.44618 0.45517 0.47631 0.49554 0.50503 0.50717 0.51539 0.53189 0.53805 0.54775 0.55545 0.56800 0.57500 0.58033 0.59013 0.60316 0.62036 0.62838 0.64923 0.65872 0.67344 0.68436 0.69733 0.76032 0.92577 0.94003 0.95864 0.96125 0.96509 0.97385 0.98552 0.99420 1.00134 1.01414 1.03237 1.04165 1.04290 1.05057 1.07327 1.07705 1.09873 1.10444 1.11869 1.12838 1.13331 1.16756 1.19178 1.20526 1.22443 1.22816 1.26398 1.28350 1.29158 1.29985 1.30957 1.32238 1.33074 1.34940 1.35222 1.35535 1.37552 1.37814 1.38769 1.40171 1.40381 1.41966 1.43545 1.43951 1.44697 1.45837 1.46324 1.48027 1.50065 1.51779 1.53866 1.55693 1.56148 1.57875 1.59385 1.60906 1.62199 1.63554 1.65105 1.66286 1.67390 1.70200 1.73854 1.74867 1.76412 1.78904 1.80198 1.85892 1.88849 1.96941 2.00197 2.01314 2.02228 2.02748 2.04236 2.04842 2.07425 2.10719 2.16008 2.21184 2.26247 2.27673 2.29625 2.30128 2.34894 2.37019 2.40059 2.43119 2.46798 2.49997 2.58532 2.60457 2.61666 2.64166 2.64782 2.70221 2.72279 2.72943 2.74895 2.77767 2.79117 2.81738 2.87015 2.90113 3.08334 3.08832 3.09718 3.09970 3.11173 3.11405 3.12662 3.14792 3.15627 3.17397 3.18183 3.20270 3.21293 3.27661 3.29458 3.30097 3.30698 3.31571 3.33260 3.33890 3.50314 3.50743 3.65911 3.68328 3.70860 3.73257 3.74304 3.78448 3.80628 3.81062 3.83004 3.84082 3.84384 3.86234 3.87836 3.88903 3.89685 3.90523 3.90952 3.92490 3.92764 3.93005 3.96767 3.97535 4.09978 4.22596 4.24773 4.36981 4.65048 4.65716 4.96343 4.98676 4.99261 5.00924 5.03152 5.10813 5.18677 5.32137 5.36130 5.38426 5.39535 5.40850 5.41359 5.55274 5.63330 5.64450 5.65781 5.66455 5.68981 5.72867 5.75357 6.31799 6.32528 6.35189 6.40639 6.42343 6.45299 6.49934 6.57623 6.65449 14.54859 49.86558 49.88000 49.89934 49.91395 49.92882 49.94131 49.97654 66.82910 66.84630 66.85945 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.716615 0.504200 0.508387 0.298030 -0.622801 0.299397 -0.790234 0.513140 0.309210 0.331049 -0.692108 0.442500 -0.735996 0.412040 0.316058 -0.707320 0.317142 0.408382 -0.761347 0.438106 0.322852 0.908549 -0.430537 -0.444245 -0.427842 -0.00000 2.2471 -4.5482 -2.8316 5.8098 -69.0427 -78.8486 -66.6051 3.2736 3.3069 -11.8978 2.4561 -7.3498 4.8937 3.2736 3.3069 -11.8978 35.4201 -16.4835 -4.8935 27.2947 -5.2295 -20.6182 -11.3801 2.6730 6.1710 21.7232 -1403.5994 -1393.3786 -435.0034 -99.4116 49.5086 22.8785 -90.1855 16.8437 -48.9390 -440.8147 -382.2292 -248.5479 48.7011 -32.8771 1.3582 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0732032 RMSD=1.894e-09 Dipole=1.672381,0.4377115,1.4953936 Quadrupole=-1.4183812,1.1787605,0.2396207,-4.3210581,-9.415,-2.094651 PG=C01 [X(B1F3H14O7)] 0 0.6986760891 1.2648922337 1.4074023817 0 1.5239885224 0.8205860162 0.9728130206 0 0.493240725 2.0996375328 0.8514458908 0 2.5913126577 0.2298131697 -0.644158543 0 0.7409996251 1.7059226665 -2.3254079469 0 0.3784037966 0.8751647398 -1.9697245425 0 -1.2331607425 -0.386269549 0.9624246105 0 -0.082950732 0.6259588902 1.2788015389 0 1.689751191 1.548382967 -2.4140323328 0 -1.9859450859 -0.2530894554 1.5528635928 0 2.7248154197 0.1823690953 0.3120813808 0 2.7209586088 -0.7849582676 0.534578003 0 0.0242111748 -2.7683138366 1.6781858361 0 -0.4489035883 -1.9509297899 1.4130150673 0 -0.3799591544 -3.4721721454 1.1557418811 0 0.2702355725 3.2743922227 -0.137198985 0 -0.6645288791 3.5192107223 -0.1437030132 0 0.4243013968 2.8007124836 -0.9903306818 0 2.6436193396 -2.4339452705 0.9623625674 0 1.7090988314 -2.5857372672 1.23972781 0 3.1744438406 -2.5998175354 1.7512774637 0 -1.628510583 -0.372612662 -0.444820562 0 -2.5488829737 -1.4027116205 -0.7343633354 0 -2.193983727 0.8689698828 -0.8171831094 0 -0.4409505526 -0.5823055231 -1.2094545076 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6987,1.2649,1.4074;1.524,.8206,.9728;.4932,2.0996,.8514;2.5913,.2298,-.6442;.741,1.7059,-2.3254;.3784,.8752,-1.9697;-1.2332,-.3863,.9624;-.083,.626,1.2788;1.6898,1.5484,-2.414;-1.9859,-.2531,1.5529;2.7248,.1824,.3121;2.721,-.785,.5346;.0242,-2.7683,1.6782;-.4489,-1.9509,1.413;-.38,-3.4722,1.1557;.2702,3.2744,-.1372;-.6645,3.5192,-.1437;.4243,2.8007,-.9903;2.6436,-2.4339,.9624;1.7091,-2.5857,1.2397;3.1744,-2.5998,1.7513;-1.6285,-.3726,-.4448;-2.5489,-1.4027,-.7344;-2.194,.869,-.8172;-.441,-.5823,-1.2095; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF61 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 799.8663223107 25 25 25 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) -0.0254647056 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.033159 0.000000 1.023763 1.647162 0.000000 2.976972 2.025535 3.183549 0.000000 3.759012 3.503592 3.210731 2.903301 0.000000 3.414593 3.158144 3.077584 2.659054 0.973727 0.000000 2.579987 3.009731 3.028616 4.193717 4.368572 3.575731 0.000000 1.017701 1.647350 1.639011 3.317588 3.851693 3.290573 1.564508 0.000000 3.958025 3.468124 3.521202 2.384092 0.965817 1.539566 4.866904 4.198852 0.000000 3.087494 3.716029 3.489079 5.100136 5.129810 4.389958 0.965940 2.114054 5.700203 0.000000 2.544961 1.511910 2.991113 0.966679 3.634982 3.345482 4.051157 3.002477 3.220101 4.890852 0.000000 3.008876 2.050015 3.658418 1.560766 4.278346 3.809869 3.997132 3.225905 3.898996 4.845073 0.992593 0.000000 4.098168 3.953111 4.959883 4.579526 6.046597 5.167943 2.787012 3.419368 6.176904 3.222233 4.226823 3.537511 0.000000 3.414452 3.430362 4.196438 4.269721 5.363231 4.484883 1.807278 2.606202 5.609396 2.294497 3.979386 3.489866 0.980954 0.000000 4.864829 4.699601 5.648021 5.076691 6.339371 5.407679 3.207510 4.110722 6.498689 3.619308 4.868990 4.150019 0.965255 1.544384 0.000000 2.570495 2.970722 1.551515 3.861848 2.733125 3.020951 4.107288 3.023904 3.190314 4.515505 3.973339 4.789118 6.314305 5.497664 6.900042 0.000000 3.057157 3.649492 2.084692 4.655222 3.165969 3.378319 4.098736 3.276074 3.818533 4.342203 4.778065 5.517922 6.582295 5.691424 7.116809 0.966314 0.000000 2.860620 2.997356 1.971903 3.380133 1.755361 2.160799 4.088678 3.183680 2.279609 4.647885 3.720802 4.522943 6.188304 5.395986 6.678439 0.987898 1.555175 0.000000 4.202650 3.441752 5.018944 3.111150 5.618532 4.967751 4.384336 4.110636 5.307433 5.151475 2.697139 1.705327 2.735965 3.162292 3.202708 6.279100 6.899804 6.011657 0.000000 3.984522 3.421776 4.856111 3.500665 5.662663 4.903996 3.683944 3.678038 5.517362 4.380942 3.091055 2.182636 1.750550 2.256099 2.270899 6.189295 6.694653 5.969733 0.986560 0.000000 4.602571 3.876747 5.484836 3.752994 6.409400 5.808545 4.994904 4.608632 6.063142 5.672399 3.164493 2.231529 3.155582 3.696502 3.708025 6.819612 7.468010 6.651723 0.965233 1.552133 0.000000 3.395283 3.656728 3.506302 4.267266 3.670354 2.812470 1.461789 2.521264 4.310323 2.032926 4.453353 4.477402 3.602503 2.708156 3.705125 4.123168 4.020724 3.818588 4.947762 4.344567 5.731637 0.000000 4.716981 4.944268 4.902628 5.393967 4.797745 3.909456 2.375578 3.774806 5.431047 2.621057 5.605303 5.455553 3.782337 3.053144 3.543924 5.493572 5.303300 5.155009 5.559173 4.840144 6.353577 1.411391 0.000000 3.670561 4.126711 3.394119 4.830892 3.404315 2.818788 2.380296 2.984739 4.253813 2.630479 5.093255 5.359048 4.937316 3.996364 5.101826 3.510101 3.133143 3.258378 6.121963 5.603565 6.888359 1.414193 2.300728 0.000000 3.399828 3.254440 3.508966 3.189626 2.806839 1.836729 2.320148 2.789173 3.245109 3.182105 3.594701 3.616682 3.651503 2.958132 3.734863 4.065665 4.243613 3.498784 4.202372 3.825565 5.089928 1.427913 2.311311 2.309373 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2419,-1.2504,-1.5814;.2418,-1.7757,-.8348;-1.2448,-1.3883,-1.429;.4314,-2.3813,1.0888;-2.1814,-1.2413,1.6385;-1.4742,-.5805,1.5318;.2317,1.2271,-1.0389;-.0525,-.2638,-1.4188;-1.7429,-2.0228,1.9986;.0985,1.8107,-1.7969;.9267,-2.5418,.2743;1.821,-2.1373,.4214;2.9674,1.0713,-.53;2.0052,1.1635,-.6968;3.1804,1.7706,.1002;-2.7199,-1.629,-1.0128;-3.2662,-.8915,-1.3152;-2.6349,-1.5104,-.0358;3.3405,-1.3869,.6117;3.2437,-.4974,.1963;4.0074,-1.844,.0844;-.5231,1.6666,.1333;-.1289,2.9563,.5495;-1.9159,1.6667,-.1114;-.2422,.7351,1.1784; 0.6837447 0.5931179 0.4095608 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= 326 RedAO= T EigKep= 1.46D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.073203197094 -860.073203197 1 8.572641408806e+02 -3.638913732080e+03 1.121724197203e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.7855 159.25 0.0284 0.000 48 52 0.10510 50 52 0.18730 51 52 0.63289 51 53 0.15212 -859.787089781 2 Singlet-A 7.8640 157.66 0.0251 0.000 48 52 0.18332 49 52 0.50927 49 53 -0.21335 50 52 -0.35445 3 Singlet-A 7.8776 157.39 0.0404 0.000 48 52 0.44590 48 53 0.11892 49 52 -0.36961 49 53 0.10511 50 52 -0.32552 4 Singlet-A 7.9127 156.69 0.0916 0.000 48 52 0.46794 49 52 0.14504 50 52 0.41603 50 54 0.13243 51 52 -0.18477 51 54 -0.11021 5 Singlet-A 8.0862 153.33 0.0691 0.000 46 54 0.10278 47 52 0.65719 47 53 -0.15598 6 Singlet-A 8.2032 151.14 0.0546 0.000 46 52 0.65537 46 53 -0.15963 47 54 0.11635 7 Singlet-A 8.5935 144.28 0.0108 0.000 48 54 -0.11476 50 52 -0.10177 50 53 0.24196 51 52 -0.19291 51 53 0.58320 51 54 0.10152 8 Singlet-A 8.6617 143.14 0.0102 0.000 48 52 -0.15253 48 53 0.50900 48 54 -0.15926 50 53 -0.29426 50 54 -0.12561 51 53 0.11321 51 54 -0.21187 9 Singlet-A 8.7052 142.43 0.0133 0.000 48 53 0.21037 50 52 -0.13601 50 53 0.40951 50 54 0.28845 50 56 0.14570 51 53 -0.18448 51 54 -0.28073 10 Singlet-A 8.7182 142.21 0.0111 0.000 49 52 0.25167 49 53 0.61320 49 54 -0.11522 11 Singlet-A 8.7667 141.43 0.0152 0.000 45 52 -0.11827 48 53 0.37018 48 54 0.15266 50 53 0.20983 51 53 -0.16638 51 54 0.45318 12 Singlet-A 8.7858 141.12 0.0243 0.000 45 52 -0.21249 48 54 0.20529 50 52 -0.11612 50 53 -0.30632 50 54 0.47318 50 56 0.10331 51 54 0.15117 13 Singlet-A 8.7915 141.03 0.0470 0.000 45 52 0.62370 48 54 0.21942 14 Singlet-A 8.8461 140.16 0.0120 0.000 45 52 -0.10769 48 54 0.53542 49 54 -0.13396 50 54 -0.19952 51 53 0.17491 51 54 -0.26895 15 Singlet-A 8.8743 139.71 0.0094 0.000 44 52 0.12305 45 52 -0.11841 47 52 -0.11637 47 53 -0.20488 48 54 0.11606 49 53 0.13456 49 54 0.57181 49 57 0.10508 16 Singlet-A 8.9313 138.82 0.0038 0.000 44 52 0.47643 47 53 -0.40923 49 54 -0.24578 17 Singlet-A 8.9429 138.64 0.0003 0.000 44 52 0.47558 46 53 0.13242 47 52 0.11886 47 53 0.44387 18 Singlet-A 9.0108 137.60 0.0106 0.000 46 52 -0.16511 46 53 -0.33218 47 53 0.10266 47 54 0.37437 48 55 -0.25001 49 54 0.12942 51 55 -0.28844 19 Singlet-A 9.0243 137.39 0.0065 0.000 46 52 -0.10944 46 53 -0.24950 47 54 0.25265 48 55 0.33533 51 55 0.43464 20 Singlet-A 9.0821 136.52 0.0018 0.000 46 53 0.49834 46 54 -0.10088 47 54 0.45037 PT3233.700S Tue Apr 25 05:09:43 2023 -24.64650 -24.63754 -24.63715 -19.17466 -19.13634 -19.13574 -19.13357 -19.13203 -19.12648 -19.12549 -6.85481 -1.19583 -1.15412 -1.14840 -1.07997 -1.02943 -1.02655 -1.02202 -1.01500 -1.01033 -1.00340 -0.57808 -0.57557 -0.56981 -0.54321 -0.54196 -0.53923 -0.53568 -0.53326 -0.52522 -0.49807 -0.49590 -0.44452 -0.43402 -0.42490 -0.41713 -0.41392 -0.41141 -0.40792 -0.39568 -0.39021 -0.38524 -0.38085 -0.36736 -0.36235 -0.34008 -0.33604 -0.32983 -0.32970 -0.32621 -0.32524 -0.00778 0.01708 0.02207 0.03122 0.06089 0.06302 0.07921 0.08726 0.09921 0.10823 0.12528 0.13100 0.13250 0.14398 0.14606 0.14864 0.15399 0.16351 0.16561 0.17373 0.18083 0.18534 0.19639 0.19885 0.20719 0.20957 0.22218 0.22602 0.22889 0.23241 0.24566 0.24668 0.25374 0.26014 0.26851 0.27236 0.27367 0.27827 0.28643 0.28746 0.29108 0.29591 0.30096 0.30256 0.31120 0.31951 0.33122 0.34025 0.35091 0.35147 0.35879 0.37336 0.37803 0.39251 0.40105 0.41891 0.44618 0.45517 0.47631 0.49554 0.50503 0.50717 0.51539 0.53189 0.53805 0.54775 0.55545 0.56800 0.57500 0.58033 0.59013 0.60316 0.62036 0.62838 0.64923 0.65872 0.67344 0.68436 0.69733 0.76032 0.92577 0.94003 0.95864 0.96125 0.96509 0.97385 0.98552 0.99420 1.00134 1.01414 1.03237 1.04165 1.04290 1.05057 1.07327 1.07705 1.09873 1.10444 1.11869 1.12838 1.13331 1.16756 1.19178 1.20526 1.22443 1.22816 1.26398 1.28350 1.29158 1.29985 1.30957 1.32238 1.33074 1.34940 1.35222 1.35535 1.37552 1.37814 1.38769 1.40171 1.40381 1.41966 1.43545 1.43951 1.44697 1.45837 1.46324 1.48027 1.50065 1.51779 1.53866 1.55693 1.56148 1.57875 1.59385 1.60906 1.62199 1.63554 1.65105 1.66286 1.67390 1.70200 1.73854 1.74867 1.76412 1.78904 1.80198 1.85892 1.88849 1.96941 2.00197 2.01314 2.02228 2.02748 2.04236 2.04842 2.07425 2.10719 2.16008 2.21184 2.26247 2.27673 2.29625 2.30128 2.34894 2.37019 2.40059 2.43119 2.46798 2.49997 2.58532 2.60457 2.61666 2.64166 2.64782 2.70221 2.72279 2.72943 2.74895 2.77767 2.79117 2.81738 2.87015 2.90113 3.08334 3.08832 3.09718 3.09970 3.11173 3.11405 3.12662 3.14792 3.15627 3.17397 3.18183 3.20270 3.21293 3.27661 3.29458 3.30097 3.30698 3.31571 3.33260 3.33890 3.50314 3.50743 3.65911 3.68328 3.70860 3.73257 3.74304 3.78448 3.80628 3.81062 3.83004 3.84082 3.84384 3.86234 3.87836 3.88903 3.89685 3.90523 3.90952 3.92490 3.92764 3.93005 3.96767 3.97535 4.09978 4.22596 4.24773 4.36981 4.65048 4.65716 4.96343 4.98676 4.99261 5.00924 5.03152 5.10813 5.18677 5.32137 5.36130 5.38426 5.39535 5.40850 5.41359 5.55274 5.63330 5.64450 5.65781 5.66455 5.68981 5.72867 5.75357 6.31799 6.32528 6.35189 6.40639 6.42343 6.45299 6.49934 6.57623 6.65449 14.54859 49.86558 49.88000 49.89934 49.91395 49.92882 49.94131 49.97654 66.82910 66.84630 66.85945 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.716615 0.504200 0.508387 0.298030 -0.622801 0.299397 -0.790234 0.513140 0.309210 0.331049 -0.692108 0.442500 -0.735996 0.412040 0.316058 -0.707320 0.317142 0.408382 -0.761347 0.438106 0.322852 0.908549 -0.430537 -0.444245 -0.427842 0.00000 2.2471 -4.5482 -2.8316 5.8098 -69.0427 -78.8486 -66.6051 3.2736 3.3069 -11.8978 2.4561 -7.3498 4.8937 3.2736 3.3069 -11.8978 35.4201 -16.4835 -4.8935 27.2947 -5.2295 -20.6182 -11.3801 2.6730 6.1710 21.7232 -1403.5994 -1393.3786 -435.0034 -99.4116 49.5086 22.8785 -90.1855 16.8437 -48.9390 -440.8147 -382.2292 -248.5479 48.7011 -32.8771 1.3582 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0732032 RMSD=1.894e-09 PG=C01 [X(B1F3H14O7)] 0 0.6986760891 1.2648922337 1.4074023817 0 1.5239885224 0.8205860162 0.9728130206 0 0.493240725 2.0996375328 0.8514458908 0 2.5913126577 0.2298131697 -0.644158543 0 0.7409996251 1.7059226665 -2.3254079469 0 0.3784037966 0.8751647398 -1.9697245425 0 -1.2331607425 -0.386269549 0.9624246105 0 -0.082950732 0.6259588902 1.2788015389 0 1.689751191 1.548382967 -2.4140323328 0 -1.9859450859 -0.2530894554 1.5528635928 0 2.7248154197 0.1823690953 0.3120813808 0 2.7209586088 -0.7849582676 0.534578003 0 0.0242111748 -2.7683138366 1.6781858361 0 -0.4489035883 -1.9509297899 1.4130150673 0 -0.3799591544 -3.4721721454 1.1557418811 0 0.2702355725 3.2743922227 -0.137198985 0 -0.6645288791 3.5192107223 -0.1437030132 0 0.4243013968 2.8007124836 -0.9903306818 0 2.6436193396 -2.4339452705 0.9623625674 0 1.7090988314 -2.5857372672 1.23972781 0 3.1744438406 -2.5998175354 1.7512774637 0 -1.628510583 -0.372612662 -0.444820562 0 -2.5488829737 -1.4027116205 -0.7343633354 0 -2.193983727 0.8689698828 -0.8171831094 0 -0.4409505526 -0.5823055231 -1.2094545076 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6987,1.2649,1.4074;1.524,.8206,.9728;.4932,2.0996,.8514;2.5913,.2298,-.6442;.741,1.7059,-2.3254;.3784,.8752,-1.9697;-1.2332,-.3863,.9624;-.083,.626,1.2788;1.6898,1.5484,-2.414;-1.9859,-.2531,1.5529;2.7248,.1824,.3121;2.721,-.785,.5346;.0242,-2.7683,1.6782;-.4489,-1.9509,1.413;-.38,-3.4722,1.1557;.2702,3.2744,-.1372;-.6645,3.5192,-.1437;.4243,2.8007,-.9903;2.6436,-2.4339,.9624;1.7091,-2.5857,1.2397;3.1744,-2.5998,1.7513;-1.6285,-.3726,-.4448;-2.5489,-1.4027,-.7344;-2.194,.869,-.8172;-.441,-.5823,-1.2095; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-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 7H2O-BF3/ CONF61 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 799.8663223107 25 25 25 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) -0.0254647056 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.033159 0.000000 1.023763 1.647162 0.000000 2.976972 2.025535 3.183549 0.000000 3.759012 3.503592 3.210731 2.903301 0.000000 3.414593 3.158144 3.077584 2.659054 0.973727 0.000000 2.579987 3.009731 3.028616 4.193717 4.368572 3.575731 0.000000 1.017701 1.647350 1.639011 3.317588 3.851693 3.290573 1.564508 0.000000 3.958025 3.468124 3.521202 2.384092 0.965817 1.539566 4.866904 4.198852 0.000000 3.087494 3.716029 3.489079 5.100136 5.129810 4.389958 0.965940 2.114054 5.700203 0.000000 2.544961 1.511910 2.991113 0.966679 3.634982 3.345482 4.051157 3.002477 3.220101 4.890852 0.000000 3.008876 2.050015 3.658418 1.560766 4.278346 3.809869 3.997132 3.225905 3.898996 4.845073 0.992593 0.000000 4.098168 3.953111 4.959883 4.579526 6.046597 5.167943 2.787012 3.419368 6.176904 3.222233 4.226823 3.537511 0.000000 3.414452 3.430362 4.196438 4.269721 5.363231 4.484883 1.807278 2.606202 5.609396 2.294497 3.979386 3.489866 0.980954 0.000000 4.864829 4.699601 5.648021 5.076691 6.339371 5.407679 3.207510 4.110722 6.498689 3.619308 4.868990 4.150019 0.965255 1.544384 0.000000 2.570495 2.970722 1.551515 3.861848 2.733125 3.020951 4.107288 3.023904 3.190314 4.515505 3.973339 4.789118 6.314305 5.497664 6.900042 0.000000 3.057157 3.649492 2.084692 4.655222 3.165969 3.378319 4.098736 3.276074 3.818533 4.342203 4.778065 5.517922 6.582295 5.691424 7.116809 0.966314 0.000000 2.860620 2.997356 1.971903 3.380133 1.755361 2.160799 4.088678 3.183680 2.279609 4.647885 3.720802 4.522943 6.188304 5.395986 6.678439 0.987898 1.555175 0.000000 4.202650 3.441752 5.018944 3.111150 5.618532 4.967751 4.384336 4.110636 5.307433 5.151475 2.697139 1.705327 2.735965 3.162292 3.202708 6.279100 6.899804 6.011657 0.000000 3.984522 3.421776 4.856111 3.500665 5.662663 4.903996 3.683944 3.678038 5.517362 4.380942 3.091055 2.182636 1.750550 2.256099 2.270899 6.189295 6.694653 5.969733 0.986560 0.000000 4.602571 3.876747 5.484836 3.752994 6.409400 5.808545 4.994904 4.608632 6.063142 5.672399 3.164493 2.231529 3.155582 3.696502 3.708025 6.819612 7.468010 6.651723 0.965233 1.552133 0.000000 3.395283 3.656728 3.506302 4.267266 3.670354 2.812470 1.461789 2.521264 4.310323 2.032926 4.453353 4.477402 3.602503 2.708156 3.705125 4.123168 4.020724 3.818588 4.947762 4.344567 5.731637 0.000000 4.716981 4.944268 4.902628 5.393967 4.797745 3.909456 2.375578 3.774806 5.431047 2.621057 5.605303 5.455553 3.782337 3.053144 3.543924 5.493572 5.303300 5.155009 5.559173 4.840144 6.353577 1.411391 0.000000 3.670561 4.126711 3.394119 4.830892 3.404315 2.818788 2.380296 2.984739 4.253813 2.630479 5.093255 5.359048 4.937316 3.996364 5.101826 3.510101 3.133143 3.258378 6.121963 5.603565 6.888359 1.414193 2.300728 0.000000 3.399828 3.254440 3.508966 3.189626 2.806839 1.836729 2.320148 2.789173 3.245109 3.182105 3.594701 3.616682 3.651503 2.958132 3.734863 4.065665 4.243613 3.498784 4.202372 3.825565 5.089928 1.427913 2.311311 2.309373 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2419,-1.2504,-1.5814;.2418,-1.7757,-.8348;-1.2448,-1.3883,-1.429;.4314,-2.3813,1.0888;-2.1814,-1.2413,1.6385;-1.4742,-.5805,1.5318;.2317,1.2271,-1.0389;-.0525,-.2638,-1.4188;-1.7429,-2.0228,1.9986;.0985,1.8107,-1.7969;.9267,-2.5418,.2743;1.821,-2.1373,.4214;2.9674,1.0713,-.53;2.0052,1.1635,-.6968;3.1804,1.7706,.1002;-2.7199,-1.629,-1.0128;-3.2662,-.8915,-1.3152;-2.6349,-1.5104,-.0358;3.3405,-1.3869,.6117;3.2437,-.4974,.1963;4.0074,-1.844,.0844;-.5231,1.6666,.1333;-.1289,2.9563,.5495;-1.9159,1.6667,-.1114;-.2422,.7351,1.1784; 0.6837447 0.5931179 0.4095608 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= 555 RedAO= T EigKep= 4.98D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.078589489274 -860.113620671464 -0.035031182190 -860.113782000489 -0.000161329026 -860.113941249554 -0.000159249065 -860.113950019084 -0.000008769530 -860.113950898807 -0.000000879724 -860.113950925584 -0.000000026777 -860.113950936130 -0.000000010546 -860.113950936108 0.000000000022 -860.113950936152 -0.000000000045 -860.113950936 10 8.571493778967e+02 -3.639193664889e+03 1.122078145258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1550.700S Tue Apr 25 05:12:58 2023 -24.64457 -24.63572 -24.63515 -19.17408 -19.13602 -19.13544 -19.13319 -19.13004 -19.12634 -19.12524 -6.84455 -1.19201 -1.15108 -1.14528 -1.07886 -1.02823 -1.02545 -1.02046 -1.01367 -1.00862 -1.00220 -0.57500 -0.57414 -0.56869 -0.54187 -0.54078 -0.53775 -0.53433 -0.53212 -0.52230 -0.49511 -0.49292 -0.44364 -0.43378 -0.42414 -0.41614 -0.41355 -0.41032 -0.40784 -0.39545 -0.38970 -0.38457 -0.38059 -0.36654 -0.36136 -0.34020 -0.33611 -0.32985 -0.32943 -0.32651 -0.32521 -0.00815 0.01630 0.02157 0.03053 0.05907 0.06138 0.07736 0.08493 0.09752 0.10524 0.12317 0.12858 0.12984 0.14219 0.14325 0.14634 0.15132 0.16043 0.16343 0.17062 0.17687 0.18220 0.19353 0.19472 0.20219 0.20551 0.21942 0.22091 0.22445 0.22806 0.23705 0.24029 0.24701 0.25069 0.25396 0.26365 0.26626 0.27268 0.27505 0.28006 0.28421 0.28491 0.28792 0.29815 0.29880 0.30772 0.31983 0.32763 0.33624 0.34768 0.35027 0.36576 0.36944 0.38368 0.39726 0.40638 0.41863 0.42282 0.44429 0.45211 0.46342 0.46996 0.48474 0.49138 0.49668 0.50788 0.52086 0.52532 0.53821 0.54119 0.54235 0.54934 0.56048 0.56553 0.57031 0.57985 0.59158 0.60159 0.60827 0.61914 0.63002 0.63937 0.64804 0.65125 0.66669 0.67372 0.67843 0.69328 0.71422 0.72608 0.73415 0.73732 0.74660 0.77850 0.78451 0.79184 0.80485 0.81261 0.82615 0.83311 0.83391 0.84814 0.85946 0.87470 0.88230 0.89951 0.90362 0.90955 0.91243 0.93437 0.94922 0.95904 0.97097 0.97347 0.98514 0.98713 0.99112 1.00023 1.02254 1.03353 1.03788 1.04144 1.04726 1.05756 1.06029 1.06820 1.08716 1.09256 1.09593 1.10193 1.10770 1.12149 1.12811 1.13332 1.13837 1.15478 1.15912 1.17218 1.17770 1.18492 1.19000 1.20264 1.21006 1.22969 1.23810 1.24659 1.25726 1.27142 1.28517 1.29641 1.30855 1.31762 1.32226 1.33128 1.33752 1.34548 1.35155 1.36333 1.36900 1.38097 1.39401 1.40000 1.41153 1.41687 1.43230 1.43464 1.43885 1.45758 1.46368 1.47028 1.47950 1.48220 1.49475 1.51456 1.52219 1.53564 1.55780 1.56375 1.57920 1.58519 1.60642 1.61086 1.62256 1.62516 1.64631 1.65098 1.66095 1.68173 1.68610 1.69517 1.69952 1.71646 1.72369 1.72933 1.75903 1.79641 1.81839 1.83402 1.84084 1.85891 1.86603 1.87549 1.90515 1.93713 1.95025 1.96951 2.00254 2.02271 2.07001 2.09374 2.13840 2.19901 2.21748 2.22139 2.25715 2.26978 2.28491 2.28810 2.33200 2.35605 2.37531 2.40224 2.53384 2.57141 2.59219 2.66432 2.68489 2.71386 2.72739 2.73469 2.76160 2.77628 2.78248 2.78925 2.82370 2.84338 2.84885 2.86500 2.89410 2.94129 2.95699 3.00682 3.03658 3.09921 3.11448 3.15640 3.16046 3.16541 3.18162 3.19934 3.20722 3.24055 3.26260 3.28660 3.29759 3.30076 3.32014 3.33445 3.35172 3.36857 3.37716 3.40811 3.42021 3.42958 3.44448 3.45767 3.46006 3.47477 3.48470 3.49189 3.49777 3.50720 3.53049 3.56429 3.57775 3.60574 3.61624 3.62975 3.65153 3.77583 3.78837 3.80383 3.82574 3.83973 3.84839 3.90549 4.00112 4.01881 4.03347 4.03500 4.05990 4.08144 4.09191 4.10416 4.12762 4.14062 4.17715 4.19260 4.22137 4.22942 4.24597 4.28198 4.29849 4.31030 4.31448 4.32448 4.37135 4.41684 4.45306 4.61883 4.62746 4.63274 4.63855 4.64730 4.66092 4.66446 4.66899 4.67688 4.68299 4.69339 4.70871 4.73910 4.75865 4.77221 4.81090 4.83005 4.84028 4.84948 4.85198 4.88920 4.89856 4.91161 4.92504 4.93377 4.94965 4.96539 4.97413 4.99849 5.03562 5.05253 5.05849 5.07185 5.08352 5.09094 5.10533 5.13602 5.14374 5.15172 5.15703 5.17911 5.18165 5.18735 5.19866 5.25973 5.27967 5.28582 5.29542 5.30154 5.31156 5.32160 5.34997 5.35881 5.36920 5.37658 5.39836 5.41973 5.43686 5.44587 5.45110 5.46210 5.46789 5.47460 5.48816 5.50970 5.53741 5.56050 5.56779 5.58214 5.59010 5.59698 5.60464 5.62324 5.63024 5.66594 5.68207 5.70024 5.70883 5.72176 5.76652 5.78432 5.80724 5.81606 5.83444 5.83654 5.90988 5.94497 5.95861 5.96977 6.11413 6.37549 6.43374 6.48553 6.51355 6.51814 6.57930 6.65312 6.65457 6.65818 6.65911 6.69469 6.71441 6.72599 6.74604 6.75584 6.77953 6.81843 6.87121 6.88198 6.90722 6.93775 6.94077 6.96094 6.97154 6.99264 7.00332 7.00706 7.02307 7.03349 7.04736 7.08538 7.09289 7.11692 7.15082 7.16722 7.23888 7.34896 7.36700 7.38647 7.41698 7.45342 7.66260 8.04463 8.06639 14.37161 14.38484 14.38957 14.39086 14.39675 14.39989 14.40298 14.40756 14.41471 14.42336 14.42861 14.42929 14.44002 14.44421 14.45649 14.46158 14.47060 14.49074 14.50215 14.53279 14.59892 14.66585 14.67146 14.67483 14.67697 14.68008 14.68418 14.86564 14.89069 14.98845 15.04001 15.04815 15.05996 15.07433 15.07745 16.00211 19.32973 19.34620 19.36685 19.36854 19.37459 19.39500 19.39978 19.43806 19.45950 19.46793 19.48676 19.53231 19.57569 19.62119 19.62902 50.00574 50.01274 50.02812 50.03411 50.04378 50.06393 50.17282 66.99443 67.06857 67.07174 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.885086 0.616719 0.587534 0.281021 -0.680698 0.350167 -1.090413 0.674481 0.293001 0.297608 -0.778402 0.523287 -0.820619 0.533150 0.294452 -0.776558 0.284427 0.489313 -0.832570 0.516126 0.304152 1.162939 -0.492788 -0.440720 -0.410522 -0.00000 2.2099 -4.7778 -2.8882 6.0044 -68.1369 -77.9265 -65.9483 3.4422 3.2856 -11.5265 2.5336 -7.2559 4.7223 3.4422 3.2856 -11.5265 34.4054 -19.1952 -5.4721 26.5406 -6.4536 -20.0235 -11.2524 1.9949 5.4713 20.9220 -1393.9834 -1380.9258 -432.4069 -95.5704 47.5227 23.0844 -86.8691 16.8823 -47.1959 -436.2782 -376.4016 -246.6427 47.3566 -31.1955 2.2280 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF61water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1139509 RMSD=2.618e-09 Dipole=1.7431798,0.4966291,1.5150021 Quadrupole=-1.5631725,1.3796494,0.1835231,-4.1598156,-9.2020311,-2.0670439 PG=C01 [X(B1F3H14O7)] 0 0.6986760891 1.2648922337 1.4074023817 0 1.5239885224 0.8205860162 0.9728130206 0 0.493240725 2.0996375328 0.8514458908 0 2.5913126577 0.2298131697 -0.644158543 0 0.7409996251 1.7059226665 -2.3254079469 0 0.3784037966 0.8751647398 -1.9697245425 0 -1.2331607425 -0.386269549 0.9624246105 0 -0.082950732 0.6259588902 1.2788015389 0 1.689751191 1.548382967 -2.4140323328 0 -1.9859450859 -0.2530894554 1.5528635928 0 2.7248154197 0.1823690953 0.3120813808 0 2.7209586088 -0.7849582676 0.534578003 0 0.0242111748 -2.7683138366 1.6781858361 0 -0.4489035883 -1.9509297899 1.4130150673 0 -0.3799591544 -3.4721721454 1.1557418811 0 0.2702355725 3.2743922227 -0.137198985 0 -0.6645288791 3.5192107223 -0.1437030132 0 0.4243013968 2.8007124836 -0.9903306818 0 2.6436193396 -2.4339452705 0.9623625674 0 1.7090988314 -2.5857372672 1.23972781 0 3.1744438406 -2.5998175354 1.7512774637 0 -1.628510583 -0.372612662 -0.444820562 0 -2.5488829737 -1.4027116205 -0.7343633354 0 -2.193983727 0.8689698828 -0.8171831094 0 -0.4409505526 -0.5823055231 -1.2094545076