Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF85 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:.9094,1.2069,1.2474;1.6776,.6935,.7541;.7754,2.1218,.7782;2.396,-.1945,-.8274;-.3867,2.4932,-2.2711;-1.3388,2.6331,-2.2252;-1.1593,-.2848,.8466;.0668,.6635,1.1078;-.2863,1.5423,-2.1381;-1.8791,-.1247,1.468;2.7147,-.0491,.0703;2.7328,-.9551,.4903;.0633,-2.5961,1.8868;-.3086,-3.2908,1.3346;-.3523,-1.7797,1.5528;.5652,3.4014,.067;1.435,3.7778,-.1105;.2163,3.1272,-.8182;2.6711,-2.4105,1.2258;1.7201,-2.4999,1.4733;3.1333,-2.3108,2.0642;-1.6302,-.5259,-.5216;-2.192,-1.8027,-.6472;-2.5833,.4234,-.9079;-.5094,-.4365,-1.3679; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071900/Gau-14040.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071900/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF85 #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/ CONF85 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 15 22 12 19 14 15 20 17 18 20 21 23 24 25 1.0473 1.037 1.0122 1.4473 1.479 0.9636 0.9634 0.9654 1.696 1.5719 0.9643 1.8398 1.4669 0.9988 1.6319 0.9622 0.975 1.7104 0.9643 0.9902 0.9867 0.9625 1.4006 1.3996 1.4072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 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 15 22 15 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 108.3084 106.4077 107.6763 103.8424 104.8484 102.3084 112.0254 94.8301 120.3017 102.4109 112.8796 111.4213 106.2938 106.2444 105.1229 104.0739 106.0364 106.4359 107.3361 103.9094 105.1487 103.3113 106.3808 104.6964 111.2412 111.3763 107.1461 108.6846 108.8751 109.4701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 18 20 2 3 8 12 15 18 20 11 16 7 19 13 16 19 11 16 7 19 13 16 19 5 9 5 7 4 4 1 5 9 5 7 4 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.0324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.9611 180.7404 176.5324 179.631 175.4492 177.9782 181.684 179.8794 174.9367 181.4215 182.9127 183.8528 180.3535 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 15 15 15 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 15 22 10 15 22 4 12 4 12 17 18 17 18 3 17 3 17 14 20 14 20 14 20 23 24 25 23 24 25 23 24 25 20 21 20 21 12 21 12 21 160.4329 55.3146 -61.7555 -84.2463 170.6354 53.5653 -62.4374 -173.7267 52.9097 -58.3796 -44.1936 66.6281 -158.2524 -47.4307 101.9788 -146.2289 -5.4773 106.315 -146.6152 -35.5225 99.293 -149.6143 -21.4092 89.6835 149.7237 -88.8605 30.8322 -74.3815 47.0344 166.727 40.2099 161.6257 -78.6816 31.1101 -78.3167 -80.5685 170.0047 111.3149 -137.87 1.0603 111.8754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 790.0685996354 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= 2.01D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 37 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00146 0.00203 0.00421 0.00448 0.00556 0.00730 0.01040 0.01183 0.01697 0.01713 0.01927 0.02215 0.02395 0.02779 0.03053 0.03373 0.03559 0.03955 0.04026 0.04235 0.04543 0.04750 0.05066 0.05513 0.05870 0.06592 0.06810 0.07090 0.07314 0.07548 0.07855 0.08309 0.08415 0.09052 0.09483 0.09487 0.10316 0.10505 0.10764 0.11353 0.11975 0.12842 0.13679 0.14675 0.16673 0.22517 0.24507 0.25149 0.26823 0.34192 0.38383 0.41538 0.43584 0.44641 0.45222 0.46560 0.49043 0.49502 0.51426 0.53375 0.54443 0.54686 0.54785 0.54948 0.55008 0.55954 0.67583 1.60272 -2.47831007e-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 1.94963 1.93810 1.92215 2.86462 2.90668 1.82620 1.82523 1.83979 3.29028 2.95319 1.82496 3.42680 2.76059 1.87553 3.22130 1.82455 1.85337 3.31314 1.82558 1.86848 1.86414 1.82406 2.66987 2.67040 2.69865 1.87436 1.86533 1.88107 1.82733 1.91484 1.78056 1.96378 1.71954 2.02630 1.84698 1.95741 1.92655 1.87890 1.88040 1.84063 1.82807 1.90568 1.86258 1.92866 1.79504 1.84644 1.83697 1.93322 1.84006 1.94611 1.94766 1.87000 1.90284 1.89488 1.90100 3.12917 3.08512 3.13398 3.09123 3.11119 3.02472 3.08464 3.14637 3.13230 3.06961 3.16649 3.12997 3.25910 3.17667 2.84010 0.90232 -1.13686 -1.44423 2.90117 0.86199 -0.82146 -2.79684 1.18904 -0.78634 -0.97273 0.98597 -2.95978 -1.00108 2.22684 -2.05558 0.31483 2.31560 -2.74321 -0.72575 1.50957 -2.75616 -0.61839 1.39908 2.65499 -1.49557 0.58388 -1.33680 0.79582 2.87526 0.71802 2.85064 -1.35310 0.26596 -1.70527 -1.72773 2.58423 2.23099 -2.01175 0.27287 2.31332 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00040 0.00010 -0.00012 0.00154 -0.00044 0.00001 0.00004 0.00001 0.00119 0.00108 -0.00001 0.00012 0.00010 0.00020 -0.00124 0.00003 -0.00000 -0.00187 0.00002 -0.00008 0.00016 0.00001 -0.00002 0.00014 0.00010 0.00097 0.00016 0.00036 -0.00008 -0.00186 -0.00140 -0.00016 0.00083 -0.00183 0.00053 0.00006 0.00095 -0.00034 0.00065 0.00001 0.00007 0.00048 0.00170 0.00069 0.00083 0.00005 0.00015 -0.00180 0.00012 0.00005 -0.00007 -0.00008 0.00002 0.00008 0.00000 0.00030 0.00090 0.00018 0.00003 0.00004 0.00009 -0.00040 -0.00015 -0.00079 -0.00014 -0.00064 -0.00004 0.00009 0.00066 -0.00214 -0.00310 -0.00399 -0.00079 -0.00175 -0.00264 -0.00024 -0.00046 0.00082 0.00061 0.00110 0.00207 0.00000 0.00097 -0.00312 -0.00192 -0.00175 -0.00055 0.00224 0.00356 0.00193 0.00325 0.00098 0.00230 0.00194 0.00196 0.00187 0.00001 0.00002 -0.00007 0.00133 0.00135 0.00126 0.00096 0.00143 0.00113 0.00160 -0.00169 -0.00358 -0.00268 -0.00456 0.00039 -0.00014 0.00017 -0.00154 0.00055 -0.00001 -0.00004 -0.00001 -0.00114 -0.00133 0.00001 0.00037 -0.00010 -0.00020 0.00122 -0.00003 -0.00004 0.00195 -0.00002 0.00007 -0.00017 -0.00002 -0.00002 -0.00015 -0.00007 -0.00098 -0.00018 -0.00034 0.00008 0.00235 0.00148 0.00028 -0.00099 0.00188 -0.00047 -0.00002 -0.00113 0.00030 -0.00058 0.00000 -0.00008 -0.00056 -0.00159 -0.00056 -0.00098 -0.00006 -0.00026 0.00192 -0.00011 -0.00004 0.00008 0.00006 -0.00001 -0.00008 -0.00001 -0.00034 -0.00097 -0.00027 -0.00008 -0.00009 -0.00024 0.00043 0.00020 0.00085 0.00016 0.00068 0.00020 -0.00024 -0.00065 0.00231 0.00322 0.00439 0.00094 0.00185 0.00302 -0.00012 0.00009 -0.00117 -0.00097 -0.00131 -0.00233 -0.00017 -0.00120 0.00351 0.00234 0.00191 0.00075 -0.00200 -0.00342 -0.00180 -0.00323 -0.00083 -0.00226 -0.00209 -0.00208 -0.00201 0.00014 0.00015 0.00022 -0.00120 -0.00119 -0.00112 -0.00053 -0.00100 -0.00068 -0.00114 0.00121 0.00320 0.00220 0.00419 -0.00001 -0.00004 0.00005 0.00000 0.00010 -0.00000 -0.00000 0.00000 0.00005 -0.00025 -0.00000 0.00050 -0.00000 -0.00000 -0.00002 0.00000 -0.00004 0.00008 -0.00000 -0.00001 -0.00001 -0.00000 -0.00004 -0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00049 0.00009 0.00013 -0.00015 0.00006 0.00007 0.00004 -0.00018 -0.00005 0.00007 0.00001 -0.00002 -0.00008 0.00011 0.00013 -0.00016 -0.00001 -0.00011 0.00013 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00004 -0.00007 -0.00009 -0.00005 -0.00005 -0.00015 0.00003 0.00004 0.00006 0.00003 0.00004 0.00017 -0.00015 0.00002 0.00017 0.00012 0.00040 0.00015 0.00010 0.00038 -0.00036 -0.00037 -0.00036 -0.00037 -0.00020 -0.00026 -0.00017 -0.00023 0.00038 0.00042 0.00016 0.00020 0.00024 0.00014 0.00012 0.00002 0.00015 0.00004 -0.00014 -0.00012 -0.00013 0.00014 0.00017 0.00015 0.00014 0.00016 0.00014 0.00043 0.00043 0.00046 0.00046 -0.00048 -0.00038 -0.00048 -0.00037 1.94962 1.93807 1.92220 2.86462 2.90678 1.82620 1.82523 1.83979 3.29033 2.95294 1.82496 3.42730 2.76059 1.87552 3.22128 1.82455 1.85334 3.31322 1.82558 1.86847 1.86413 1.82405 2.66984 2.67040 2.69868 1.87435 1.86531 1.88110 1.82733 1.91533 1.78065 1.96390 1.71939 2.02636 1.84704 1.95746 1.92636 1.87886 1.88047 1.84064 1.82806 1.90560 1.86268 1.92879 1.79489 1.84643 1.83686 1.93335 1.84007 1.94612 1.94767 1.86998 1.90284 1.89488 1.90099 3.12913 3.08506 3.13389 3.09118 3.11114 3.02457 3.08467 3.14641 3.13236 3.06963 3.16653 3.13013 3.25895 3.17669 2.84027 0.90244 -1.13646 -1.44408 2.90127 0.86237 -0.82182 -2.79721 1.18868 -0.78671 -0.97294 0.98571 -2.95995 -1.00131 2.22722 -2.05516 0.31499 2.31579 -2.74297 -0.72561 1.50969 -2.75614 -0.61824 1.39912 2.65485 -1.49569 0.58374 -1.33666 0.79598 2.87541 0.71815 2.85080 -1.35296 0.26638 -1.70484 -1.72727 2.58469 2.23051 -2.01213 0.27240 2.31295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.001564 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.103245e-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 15 22 12 19 14 15 20 17 18 20 21 23 24 25 1.0317 1.0256 1.0172 1.5159 1.5381 0.9664 0.9659 0.9736 1.7411 1.5628 0.9657 1.8134 1.4608 0.9925 1.7046 0.9655 0.9808 1.7532 0.9661 0.9888 0.9865 0.9652 1.4128 1.4131 1.4281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 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 15 22 15 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 107.3927 106.8753 107.7775 104.698 109.7123 102.0187 112.5161 98.5222 116.0985 105.8241 112.1514 110.3829 107.6532 107.739 105.4602 104.741 109.1873 106.7177 110.5039 102.8484 105.7934 105.2504 110.7655 105.4278 111.5038 111.5925 107.143 109.0245 108.5687 108.919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 18 20 2 3 8 12 15 18 11 16 7 19 13 16 19 11 16 7 19 13 16 5 9 5 7 4 4 1 5 9 5 7 4 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.2883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.7645 179.5639 177.1145 178.258 173.3035 176.7369 180.2735 179.4676 175.8754 181.4264 179.3339 186.7325 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 15 15 15 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 15 22 10 15 22 4 12 4 12 17 18 17 18 3 17 3 17 14 20 14 20 14 20 23 24 25 23 24 25 23 24 25 20 21 20 21 12 21 12 162.7258 51.6991 -65.1374 -82.7485 166.2248 49.3883 -47.0663 -160.2471 68.1269 -45.0539 -55.7335 56.4917 -169.5831 -57.3579 127.5885 -117.776 18.0384 132.6739 -157.1745 -41.5824 86.4918 -157.9162 -35.431 80.1611 152.1199 -85.6897 33.4536 -76.5933 45.597 164.7404 41.1393 163.3296 -77.5271 15.2381 -97.705 -98.9915 148.0654 127.8261 -115.2649 15.6343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0245809268 PCM SMD-Coulomb. 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0.6921929 0.5595844 0.3899395 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= 1.95D-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 -6.83696676e-02 -2.42235415e+00 8.73354828e-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 -0.000063398 0.001026524 0.000709178 -0.002025091 0.001551592 0.001480099 0.000321766 -0.002872512 0.001091639 -0.000266950 0.000044927 -0.003280201 0.001716367 0.001853355 -0.001024375 -0.003297279 0.000942403 -0.000558621 0.001043751 -0.000813404 0.002138676 -0.000264809 -0.000758460 -0.000315750 -0.000008019 -0.005779365 0.001056181 -0.001354743 0.000223742 -0.000357400 0.002778546 0.000021495 -0.000085054 0.000096533 0.000255289 -0.000274398 0.001912750 -0.001289962 0.002619526 -0.001550400 -0.003239035 -0.001475778 -0.002404467 0.004630785 -0.002138401 -0.000600003 0.002150898 0.000217012 0.001918414 0.001904767 0.000012008 -0.000378542 0.000163856 -0.000495859 0.001236230 -0.001364760 -0.001331974 -0.001728025 -0.000454686 0.000611921 0.002330746 -0.000324834 0.002548362 0.003330753 0.001417294 0.007511505 -0.003928269 -0.009727446 -0.000248357 -0.006803594 0.007657789 -0.002557405 0.007987731 0.002779747 -0.005852533 0.009727446 0.002807355 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.072425251048 -860.072438145920 -0.000012894872 -860.072438129756 0.000000016164 -860.072438309335 -0.000000179579 -860.072438311310 -0.000000001975 -860.072438311579 -0.000000000269 -860.072438311600 -0.000000000021 -860.072438312 7 8.572703702350e+02 -3.622892049011e+03 1.114017332573e+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) PT16862.900S Tue Apr 25 13:33:32 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 -0.767172 0.510044 0.553536 0.307379 -0.619344 0.308840 -0.885058 0.506965 0.322397 0.332629 -0.715745 0.471416 -0.732086 0.314394 0.423517 -0.750092 0.328934 0.449705 -0.760945 0.447293 0.318480 1.015614 -0.469718 -0.442185 -0.468799 -0.00000 -24.64644 -24.63805 -24.63636 -19.17361 -19.13630 -19.13511 -19.13327 -19.13149 -19.12651 -19.12533 -6.85465 -1.19583 -1.15399 -1.14828 -1.07862 -1.02968 -1.02584 -1.02193 -1.01471 -1.01016 -1.00328 -0.57782 -0.57547 -0.57113 -0.54432 -0.54123 -0.53792 -0.53508 -0.53277 -0.52539 -0.49850 -0.49421 -0.44500 -0.43292 -0.42931 -0.41929 -0.41217 -0.41143 -0.40553 -0.39362 -0.38827 -0.38513 -0.38017 -0.36757 -0.36254 -0.33849 -0.33608 -0.33123 -0.32935 -0.32634 -0.32508 -0.00645 0.01694 0.02378 0.03110 0.06015 0.06748 0.07056 0.08924 0.09798 0.10983 0.12224 0.12882 0.13301 0.13874 0.14559 0.14873 0.15230 0.15986 0.16675 0.16952 0.17378 0.18314 0.19272 0.19907 0.20324 0.21320 0.21655 0.22355 0.23261 0.23871 0.24172 0.24818 0.25471 0.26113 0.26417 0.27085 0.27478 0.27512 0.28415 0.29144 0.29307 0.29770 0.30393 0.30549 0.30938 0.31940 0.33005 0.33881 0.34673 0.34931 0.35214 0.36594 0.38215 0.38812 0.40386 0.41510 0.42496 0.43883 0.47253 0.49519 0.49995 0.50455 0.51103 0.51997 0.52948 0.54689 0.54871 0.56001 0.56629 0.57261 0.59495 0.59908 0.60835 0.62834 0.64423 0.65369 0.67398 0.68457 0.70237 0.76651 0.93321 0.94704 0.95862 0.96504 0.96795 0.98148 0.98332 0.99555 1.00085 1.01248 1.02863 1.03499 1.03668 1.05176 1.07432 1.08784 1.09913 1.10335 1.11346 1.12002 1.13841 1.16909 1.17774 1.20893 1.21295 1.23493 1.25955 1.26615 1.29579 1.29789 1.30836 1.30888 1.32729 1.34656 1.34892 1.35626 1.36188 1.37778 1.39265 1.39733 1.40628 1.40696 1.42570 1.43153 1.43520 1.44643 1.45169 1.48381 1.49979 1.52065 1.52855 1.54582 1.55276 1.56940 1.59468 1.59985 1.61440 1.62844 1.63422 1.64873 1.67049 1.70004 1.73539 1.74271 1.76385 1.77815 1.79181 1.85643 1.89731 1.98357 1.99289 2.00400 2.02128 2.02320 2.04677 2.05549 2.07072 2.10770 2.14444 2.20168 2.26165 2.26675 2.28735 2.29379 2.33883 2.36137 2.38569 2.41235 2.45598 2.49694 2.58631 2.59901 2.60326 2.62408 2.65098 2.69734 2.71366 2.71879 2.74406 2.76028 2.77957 2.84415 2.85734 2.86600 3.08219 3.08917 3.09406 3.10857 3.11094 3.11278 3.14349 3.14550 3.15966 3.16821 3.17874 3.20280 3.21675 3.27912 3.29308 3.29710 3.30037 3.31253 3.32830 3.34081 3.50775 3.52001 3.65313 3.67860 3.70944 3.72408 3.74050 3.78478 3.80653 3.81209 3.83023 3.83666 3.84112 3.86436 3.88172 3.89023 3.89816 3.90655 3.91469 3.92250 3.92906 3.93236 3.96510 3.97466 4.09818 4.22802 4.24532 4.36576 4.64976 4.65619 4.96486 4.98559 4.99503 5.00061 5.01249 5.08965 5.17075 5.31463 5.36308 5.39350 5.39616 5.41014 5.41673 5.55227 5.63221 5.64863 5.65548 5.66139 5.69529 5.74590 5.75762 6.31919 6.32983 6.35238 6.40751 6.42135 6.44437 6.50145 6.57693 6.64923 14.54851 49.85736 49.88116 49.89139 49.91183 49.92733 49.93536 49.96457 66.82958 66.84556 66.86030 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 -0.742442 0.510614 0.539524 0.304370 -0.662691 0.313699 -0.847430 0.523908 0.329187 0.336067 -0.701304 0.446437 -0.743981 0.317217 0.425328 -0.744804 0.331101 0.436269 -0.765874 0.441634 0.325617 0.960464 -0.461482 -0.436982 -0.434446 -0.00000 2.15670471e-01 -2.21139700e+00 9.70797449e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5482 -5.6208 2.4675 6.1630 -57.7132 -72.9395 -71.5153 -6.0866 -3.0827 3.1709 9.6762 -5.5502 -4.1260 -6.0866 -3.0827 3.1709 -0.4229 -47.8731 6.7721 2.2008 -23.9404 -12.4699 7.5647 13.0405 17.3864 -6.1448 -1386.0454 -1306.6950 -425.8077 49.0925 -48.5158 -100.0414 -1.9749 0.4096 25.4731 -333.3674 -440.1518 -261.3535 -63.2545 7.5284 12.9831 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0724383 2.785E-9 7.219E-6 -4.6501412,5.2765848,-0.6264436,0.0630249,-2.1041609,-6.4049352 C01 [X(B1F3H14O7)] 1.6286654 1.4259681 1.0923836 -0.000008575 0.000001779 -0.000002629 -0.000011136 0.000009913 -0.000001480 0.000007560 -0.000012279 0.000009384 -0.000001476 0.000000313 0.000006429 -0.000006628 -0.000005246 0.000016007 0.000011785 -0.000004328 -0.000008722 -0.000003908 0.000002387 -0.000018951 0.000004305 0.000000435 0.000004147 0.000008706 0.000014468 -0.000008784 -0.000011780 -0.000002241 -0.000011084 0.000007584 -0.000007088 0.000009551 0.000000226 -0.000008238 0.000000850 -0.000004832 0.000005518 -0.000004912 0.000000614 0.000001502 -0.000002784 -0.000000129 -0.000005407 0.000001339 -0.000001404 -0.000000619 -0.000012733 -0.000000007 -0.000001530 0.000003596 0.000006397 0.000007404 0.000005451 -0.000001839 0.000006262 0.000001772 -0.000002031 -0.000003615 0.000002062 -0.000005301 -0.000000826 0.000007960 0.000005873 0.000013098 0.000020193 -0.000001927 -0.000003967 -0.000007761 0.000005669 -0.000003887 -0.000005642 0.000002254 -0.000003810 -0.000003256 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:.8305,1.2824,1.3453;1.6146,.8062,.8734;.6588,2.1606,.8442;2.5702,.1308,-.7852;-.0926,2.1933,-2.353;-.9378,2.4662,-2.7325;-1.18,-.2934,.9954;.0113,.6915,1.2259;-.2503,1.2917,-2.0212;-1.9202,-.1245,1.5921;2.7562,.1063,.1628;2.7255,-.8535,.4137;.0594,-2.62,1.9209;-.4174,-3.3503,1.5065;-.3941,-1.8118,1.5997;.3667,3.4306,.027;1.1601,3.977,-.0444;.2022,3.0749,-.8808;2.5959,-2.4826,.8985;1.6937,-2.5663,1.2884;3.2067,-2.6742,1.621;-1.6157,-.4622,-.3887;-2.1896,-1.7359,-.5994;-2.5477,.531,-.7653;-.4552,-.3443,-1.2126; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF85 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:.8305,1.2824,1.3453;1.6146,.8062,.8734;.6588,2.1606,.8442;2.5702,.1308,-.7852;-.0926,2.1933,-2.353;-.9378,2.4662,-2.7325;-1.18,-.2934,.9954;.0113,.6915,1.2259;-.2503,1.2917,-2.0212;-1.9202,-.1245,1.5921;2.7562,.1063,.1628;2.7255,-.8535,.4137;.0594,-2.62,1.9209;-.4174,-3.3503,1.5065;-.3941,-1.8118,1.5997;.3667,3.4306,.027;1.1601,3.977,-.0444;.2022,3.0749,-.8808;2.5959,-2.4826,.8985;1.6937,-2.5663,1.2884;3.2067,-2.6742,1.621;-1.6157,-.4622,-.3887;-2.1896,-1.7359,-.5994;-2.5477,.531,-.7653;-.4552,-.3443,-1.2126; Optimization 7H2O-BF3/ CONF85 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/CONF85/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 15 22 12 19 14 15 20 17 18 20 21 23 24 25 1.0317 1.0256 1.0172 1.5159 1.5381 0.9664 0.9659 0.9736 1.7411 1.5628 0.9657 1.8134 1.4608 0.9925 1.7046 0.9655 0.9808 1.7532 0.9661 0.9888 0.9865 0.9652 1.4128 1.4131 1.4281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 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 15 22 15 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 107.3927 106.8753 107.7775 104.698 109.7123 102.0187 112.5161 98.5222 116.0985 105.8241 112.1514 110.3829 107.6532 107.739 105.4602 104.741 109.1873 106.7177 110.5039 102.8484 105.7934 105.2504 110.7655 105.4278 111.5038 111.5925 107.143 109.0245 108.5687 108.919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 18 20 2 3 8 12 15 18 20 11 16 7 19 13 16 19 11 16 7 19 13 16 19 5 9 5 7 4 4 1 5 9 5 7 4 4 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.2883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.7645 179.5639 177.1145 178.258 173.3035 176.7369 180.2735 179.4676 175.8754 181.4264 179.3339 186.7325 182.0097 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 15 15 15 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 15 22 10 15 22 4 12 4 12 17 18 17 18 3 17 3 17 14 20 14 20 14 20 23 24 25 23 24 25 23 24 25 20 21 20 21 12 21 12 21 162.7258 51.6991 -65.1374 -82.7485 166.2248 49.3883 -47.0663 -160.2471 68.1269 -45.0539 -55.7335 56.4917 -169.5831 -57.3579 127.5885 -117.776 18.0384 132.6739 -157.1745 -41.5824 86.4918 -157.9162 -35.431 80.1611 152.1199 -85.6897 33.4536 -76.5933 45.597 164.7404 41.1393 163.3296 -77.5271 15.2381 -97.705 -98.9915 148.0654 127.8261 -115.2649 15.6343 132.5433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00022 0.00058 0.00066 0.00143 0.00255 0.00294 0.00331 0.00462 0.00483 0.00583 0.00682 0.00927 0.01010 0.01049 0.01192 0.01206 0.01265 0.01345 0.01444 0.01509 0.01629 0.01703 0.01711 0.01924 0.02062 0.02097 0.02157 0.02399 0.02508 0.02533 0.03055 0.03191 0.03529 0.03548 0.04064 0.04283 0.05283 0.05630 0.06189 0.06614 0.06713 0.06973 0.07137 0.07544 0.07882 0.09265 0.14770 0.15992 0.17906 0.20109 0.26127 0.26495 0.33282 0.35171 0.35469 0.36627 0.38572 0.42427 0.44522 0.44740 0.46569 0.48321 0.52256 0.52314 0.52385 0.52511 0.52561 0.52692 1.19203 Angle between quadratic step and forces= 77.15 degrees. 1 2 3 0.00192915 0.00000245 0.00000000 0.00000225 0.00000027 0.00000027 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 1.94963 1.93810 1.92215 2.86462 2.90668 1.82620 1.82523 1.83979 3.29028 2.95319 1.82496 3.42680 2.76059 1.87553 3.22130 1.82455 1.85337 3.31314 1.82558 1.86848 1.86414 1.82406 2.66987 2.67040 2.69865 1.87436 1.86533 1.88107 1.82733 1.91484 1.78056 1.96378 1.71954 2.02630 1.84698 1.95741 1.92655 1.87890 1.88040 1.84063 1.82807 1.90568 1.86258 1.92866 1.79504 1.84644 1.83697 1.93322 1.84006 1.94611 1.94766 1.87000 1.90284 1.89488 1.90100 3.12917 3.08512 3.13398 3.09123 3.11119 3.02472 3.08464 3.14637 3.13230 3.06961 3.16649 3.12997 3.25910 3.17667 2.84010 0.90232 -1.13686 -1.44423 2.90117 0.86199 -0.82146 -2.79684 1.18904 -0.78634 -0.97273 0.98597 -2.95978 -1.00108 2.22684 -2.05558 0.31483 2.31560 -2.74321 -0.72575 1.50957 -2.75616 -0.61839 1.39908 2.65499 -1.49557 0.58388 -1.33680 0.79582 2.87526 0.71802 2.85064 -1.35310 0.26596 -1.70527 -1.72773 2.58423 2.23099 -2.01175 0.27287 2.31332 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00009 -0.00002 0.00001 0.00041 0.00000 -0.00002 -0.00004 -0.00034 0.00009 0.00000 0.00034 -0.00010 0.00003 -0.00032 -0.00000 -0.00003 -0.00019 -0.00000 -0.00002 0.00001 0.00000 0.00006 -0.00001 0.00001 -0.00019 -0.00011 -0.00001 0.00008 0.00241 0.00064 0.00038 -0.00052 0.00005 0.00041 -0.00008 -0.00028 -0.00052 0.00012 -0.00000 -0.00001 -0.00039 0.00051 -0.00007 -0.00038 -0.00000 -0.00046 -0.00011 -0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 -0.00021 -0.00036 -0.00036 -0.00005 -0.00003 -0.00099 0.00002 0.00010 0.00014 -0.00025 0.00032 0.00028 -0.00007 -0.00003 0.00081 0.00047 0.00114 0.00043 0.00008 0.00076 -0.00139 -0.00116 -0.00162 -0.00139 -0.00153 -0.00182 -0.00119 -0.00148 0.00253 0.00205 0.00137 0.00089 0.00042 0.00012 0.00005 -0.00025 0.00009 -0.00021 0.00068 0.00065 0.00068 0.00121 0.00118 0.00121 0.00149 0.00146 0.00149 0.00178 0.00217 0.00230 0.00269 -0.00135 -0.00173 -0.00142 -0.00180 0.00003 -0.00009 -0.00002 0.00001 0.00041 0.00000 -0.00002 -0.00004 -0.00034 0.00009 0.00000 0.00034 -0.00010 0.00003 -0.00032 -0.00000 -0.00003 -0.00019 -0.00000 -0.00002 0.00001 0.00000 0.00006 -0.00001 0.00001 -0.00019 -0.00011 -0.00001 0.00008 0.00241 0.00064 0.00038 -0.00052 0.00005 0.00041 -0.00008 -0.00028 -0.00052 0.00012 -0.00000 -0.00001 -0.00039 0.00051 -0.00007 -0.00038 -0.00000 -0.00046 -0.00011 -0.00003 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00000 -0.00021 -0.00036 -0.00036 -0.00005 -0.00003 -0.00099 0.00002 0.00010 0.00014 -0.00025 0.00032 0.00028 -0.00006 -0.00003 0.00081 0.00047 0.00114 0.00043 0.00008 0.00076 -0.00139 -0.00116 -0.00162 -0.00139 -0.00153 -0.00182 -0.00119 -0.00148 0.00253 0.00205 0.00137 0.00089 0.00042 0.00012 0.00005 -0.00025 0.00009 -0.00021 0.00068 0.00065 0.00068 0.00121 0.00118 0.00121 0.00149 0.00146 0.00149 0.00178 0.00217 0.00230 0.00269 -0.00135 -0.00173 -0.00142 -0.00180 1.94966 1.93801 1.92213 2.86463 2.90709 1.82620 1.82521 1.83975 3.28994 2.95328 1.82496 3.42715 2.76050 1.87556 3.22098 1.82454 1.85334 3.31295 1.82557 1.86846 1.86415 1.82406 2.66993 2.67039 2.69866 1.87417 1.86521 1.88106 1.82740 1.91725 1.78121 1.96416 1.71902 2.02635 1.84739 1.95733 1.92627 1.87838 1.88052 1.84062 1.82806 1.90529 1.86309 1.92859 1.79466 1.84644 1.83650 1.93311 1.84003 1.94612 1.94769 1.87001 1.90279 1.89487 1.90100 3.12896 3.08476 3.13362 3.09118 3.11116 3.02372 3.08466 3.14647 3.13244 3.06936 3.16681 3.13024 3.25903 3.17664 2.84091 0.90279 -1.13572 -1.44380 2.90125 0.86275 -0.82285 -2.79800 1.18742 -0.78773 -0.97427 0.98414 -2.96098 -1.00257 2.22937 -2.05353 0.31620 2.31649 -2.74279 -0.72563 1.50962 -2.75640 -0.61830 1.39886 2.65567 -1.49492 0.58456 -1.33559 0.79700 2.87648 0.71950 2.85210 -1.35161 0.26774 -1.70310 -1.72543 2.58692 2.22964 -2.01348 0.27145 2.31152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.008994 0.001930 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.140709e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 791.5443744641 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) -0.0244551943 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.031702 0.000000 1.025601 1.657964 0.000000 2.981989 2.029856 3.229359 0.000000 3.919093 3.904855 3.284453 3.715147 0.000000 4.599634 4.719378 3.928756 4.642434 0.965871 0.000000 2.578320 3.005658 3.070252 4.173068 4.310188 4.644448 0.000000 1.017158 1.645685 1.650300 3.302637 3.882637 4.440636 1.562763 0.000000 3.535825 3.477433 3.129273 3.291045 0.973575 1.535557 3.532242 3.312517 0.000000 3.099524 3.725370 3.526062 5.087371 4.927140 5.136069 0.965728 2.128553 4.225010 0.000000 2.547538 1.515891 3.013876 0.966383 4.335892 5.253288 4.043050 3.001205 3.900532 4.895429 0.000000 3.003468 2.049327 3.679811 1.558933 4.987849 5.859871 3.988042 3.226980 4.402954 4.847953 0.992487 0.000000 4.019299 3.905775 4.936899 4.603686 6.438659 6.965399 2.793814 3.383943 5.562106 3.202215 4.218556 3.535564 0.000000 4.800505 4.669717 5.653913 5.127903 6.762547 7.216002 3.191710 4.074065 5.832701 3.559646 4.881064 4.160015 0.965509 0.000000 3.337467 3.378871 4.178500 4.271867 5.635219 6.112673 1.813386 2.563303 4.771130 2.275098 3.958304 3.472287 0.980762 1.541427 0.000000 2.562743 3.026718 1.538147 4.050211 2.721440 3.201013 4.147039 3.011040 3.025054 4.507592 4.096229 4.905760 6.347475 6.984500 5.525835 0.000000 3.049724 3.332085 2.083295 4.163019 3.174956 3.729539 4.979328 3.705177 3.620518 5.384201 4.191984 5.098389 6.970964 7.653923 6.215243 0.966054 0.000000 2.926314 3.196711 2.004976 3.779502 1.741140 2.258085 4.095855 3.186759 2.164573 4.566901 4.052711 4.845065 6.348341 6.882277 5.512584 0.988758 1.559118 0.000000 4.182294 3.432155 5.031362 3.108888 6.297937 7.082485 4.365698 4.106370 5.556185 5.141725 2.696139 1.704641 2.738297 3.194168 3.143557 6.379223 6.684067 6.307253 0.000000 3.944754 3.398892 4.859239 3.513192 6.253333 6.958313 3.675567 3.667094 5.442148 4.372062 3.088484 2.182553 1.753238 2.262461 2.241650 6.270147 6.698960 6.225209 0.986462 0.000000 4.623538 3.899599 5.520012 3.750058 7.097192 7.909050 5.030131 4.657733 6.398834 5.725981 3.171837 2.237016 3.162024 3.688353 3.702662 6.919164 7.155460 6.952560 0.965248 1.552873 0.000000 3.469037 3.692768 3.684082 4.246221 3.637237 3.811530 1.460843 2.566106 2.757738 2.032382 4.442996 4.431979 3.577157 3.656348 2.695874 4.388147 5.246869 4.007195 4.845274 4.265203 5.673367 0.000000 4.691788 4.806587 5.037868 5.116098 4.786518 4.875875 2.375560 3.750671 3.866302 2.733449 5.332429 5.095352 3.491547 3.190876 2.839999 5.798183 6.645701 5.379908 5.069754 4.396930 5.910164 1.412835 0.000000 4.053581 4.481741 3.940548 5.133586 3.363265 3.194741 2.377042 3.246384 2.726511 2.526045 5.401179 5.577914 4.892947 4.976302 3.964866 4.186723 5.112955 3.747889 6.189267 5.639184 7.005759 1.413116 2.301002 0.000000 3.292811 3.155866 3.427317 3.092189 2.805598 3.231368 2.324492 2.690194 1.836384 3.171974 3.522472 3.608458 3.906677 4.053494 3.172800 4.057360 4.758984 3.497648 4.282360 3.976198 5.183366 1.428064 2.306612 2.311899 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:.2501,-1.486,1.3511;-.202,-1.9258,.5346;1.2617,-1.6231,1.2521;-.3702,-2.2665,-1.4593;2.8974,-.5012,-1.3658;3.5614,.2002,-1.3598;-.2872,1.0238,1.1062;.0645,-.4879,1.2893;2.0442,-.0339,-1.3275;-.1622,1.5334,1.9169;-.8559,-2.5599,-.6771;-1.7645,-2.1712,-.7686;-3.0468,.7397,.7752;-3.3339,1.5301,.3008;-2.081,.8589,.8973;2.7781,-1.7686,1.0395;3.016,-2.6977,.9236;2.9185,-1.3429,.1582;-3.3071,-1.4502,-.8482;-3.2552,-.6606,-.2591;-3.9739,-2.0238,-.4506;.3018,1.6844,-.056;-.5006,2.7578,-.5034;1.6011,2.1653,.2221;.3814,.7111,-1.098; 0.6921929 0.5595844 0.3899395 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= 1.95D-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 -860.072438311575 -860.072438312 1 8.572703758321e+02 -3.622892041839e+03 1.114017319804e+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= 3.55D+01 1.00D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.72D+00 1.45D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.85D-02 1.78D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 8.07D-05 9.24D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.41D-07 3.87D-05. 48 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.94D-10 1.35D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.64D-13 4.22D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.05D-16 2.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 430 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.011 -1.832 93.288 1.318 1.386 89.126 91.003 -1.245 88.353 1.125 1.049 83.869 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4403.400S Tue Apr 25 13:42:44 2023 -24.64644 -24.63805 -24.63636 -19.17361 -19.13630 -19.13511 -19.13327 -19.13149 -19.12651 -19.12533 -6.85465 -1.19583 -1.15399 -1.14828 -1.07862 -1.02968 -1.02584 -1.02193 -1.01471 -1.01016 -1.00328 -0.57782 -0.57547 -0.57113 -0.54432 -0.54123 -0.53792 -0.53508 -0.53277 -0.52539 -0.49850 -0.49421 -0.44500 -0.43292 -0.42931 -0.41929 -0.41217 -0.41143 -0.40553 -0.39362 -0.38827 -0.38513 -0.38017 -0.36757 -0.36254 -0.33849 -0.33608 -0.33123 -0.32935 -0.32634 -0.32508 -0.00645 0.01694 0.02378 0.03110 0.06015 0.06748 0.07056 0.08924 0.09798 0.10983 0.12224 0.12882 0.13301 0.13874 0.14559 0.14873 0.15230 0.15986 0.16675 0.16952 0.17378 0.18314 0.19272 0.19907 0.20324 0.21320 0.21655 0.22355 0.23261 0.23871 0.24172 0.24818 0.25471 0.26113 0.26417 0.27085 0.27478 0.27512 0.28415 0.29144 0.29307 0.29770 0.30393 0.30549 0.30938 0.31940 0.33005 0.33881 0.34673 0.34931 0.35214 0.36594 0.38215 0.38812 0.40386 0.41510 0.42496 0.43883 0.47253 0.49519 0.49995 0.50455 0.51103 0.51997 0.52948 0.54689 0.54871 0.56001 0.56629 0.57261 0.59495 0.59908 0.60835 0.62834 0.64423 0.65369 0.67398 0.68457 0.70236 0.76651 0.93321 0.94704 0.95862 0.96504 0.96795 0.98148 0.98332 0.99555 1.00085 1.01248 1.02863 1.03499 1.03668 1.05176 1.07432 1.08784 1.09913 1.10335 1.11346 1.12002 1.13841 1.16909 1.17774 1.20893 1.21295 1.23493 1.25955 1.26615 1.29579 1.29789 1.30836 1.30888 1.32729 1.34656 1.34892 1.35626 1.36188 1.37778 1.39265 1.39733 1.40628 1.40696 1.42570 1.43153 1.43520 1.44643 1.45169 1.48381 1.49979 1.52065 1.52855 1.54582 1.55276 1.56940 1.59468 1.59985 1.61440 1.62844 1.63422 1.64873 1.67049 1.70004 1.73539 1.74271 1.76385 1.77815 1.79181 1.85643 1.89731 1.98357 1.99289 2.00400 2.02128 2.02320 2.04677 2.05549 2.07072 2.10770 2.14444 2.20168 2.26165 2.26675 2.28735 2.29379 2.33883 2.36137 2.38569 2.41235 2.45598 2.49694 2.58631 2.59901 2.60326 2.62408 2.65098 2.69734 2.71366 2.71879 2.74406 2.76028 2.77957 2.84415 2.85734 2.86600 3.08219 3.08917 3.09406 3.10857 3.11094 3.11278 3.14349 3.14550 3.15966 3.16821 3.17874 3.20280 3.21675 3.27912 3.29308 3.29710 3.30037 3.31253 3.32830 3.34081 3.50775 3.52001 3.65313 3.67860 3.70944 3.72408 3.74050 3.78478 3.80653 3.81209 3.83023 3.83666 3.84112 3.86436 3.88172 3.89023 3.89816 3.90655 3.91469 3.92250 3.92906 3.93236 3.96510 3.97466 4.09818 4.22802 4.24532 4.36576 4.64976 4.65619 4.96486 4.98559 4.99503 5.00061 5.01249 5.08965 5.17075 5.31463 5.36308 5.39350 5.39616 5.41014 5.41673 5.55227 5.63221 5.64863 5.65548 5.66139 5.69529 5.74590 5.75762 6.31919 6.32983 6.35238 6.40751 6.42135 6.44437 6.50145 6.57693 6.64923 14.54851 49.85736 49.88116 49.89139 49.91183 49.92733 49.93536 49.96457 66.82958 66.84556 66.86030 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 -0.742442 0.510614 0.539524 0.304370 -0.662691 0.313699 -0.847430 0.523908 0.329187 0.336067 -0.701304 0.446437 -0.743981 0.317217 0.425328 -0.744804 0.331101 0.436269 -0.765874 0.441634 0.325617 0.960464 -0.461482 -0.436982 -0.434446 -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 0.831604 -0.019804 -0.511363 0.049502 -0.001436 0.022567 0.001376 0.960464 -0.461482 -0.436982 -0.434446 0.00000 2.15670397e-01 -2.21139669e+00 9.70797368e-01 9.70106146e+01 -1.83232162e+00 9.32881439e+01 1.31798671e+00 1.38589004e+00 8.91263739e+01 -4.6700 -0.0009 -0.0005 0.0011 14.1618 17.2616 20.2968 21.5818 31.0973 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 15.8428 19.4809 30.8070 50.8094 52.6723 65.6977 70.8602 77.1657 89.1277 119.8051 158.0383 174.4696 213.1978 227.7645 232.1191 237.7485 248.4168 253.1523 269.5837 302.4176 317.4178 321.3912 355.0196 372.9089 377.3363 384.9494 414.2625 427.0976 467.0802 491.4726 498.8979 504.7313 518.5822 553.2457 581.7060 676.3619 743.9114 753.0765 812.0414 834.9938 890.0435 932.8117 964.2512 986.8945 992.3869 1026.9619 1125.6783 1365.3274 1601.7419 1610.9005 1621.7504 1625.5991 1633.3909 1727.4764 1745.7161 2468.2637 2631.8888 2849.3462 3237.3514 3327.2379 3362.7993 3494.8335 3656.4932 3811.7992 3814.2386 3817.7215 3824.8859 3826.5888 3829.2052 6.6569 5.8083 5.0702 7.7041 6.6897 7.5068 5.4319 6.8689 6.7563 6.4552 6.3480 6.9088 5.9211 6.0818 5.5847 1.1012 1.1755 3.8330 1.1267 5.0068 2.5601 4.3040 2.0550 1.5174 1.3063 1.1747 1.4828 1.3062 1.0829 2.7495 1.4526 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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) 0 1-A -860.0724383 1.958E-9 7.214E-6 0.1848032 0.2059404 -859.8664979 -859.8655537 -859.9396724 -4.6501414,5.2765861,-0.6264447,0.0630237,-2.1041613,-6.4049356 C01 [X(B1F3H14O7)] 1.6286652 1.4259679 1.0923835 -1.3676967 0.0452163 0.1267356 0.056812 -1.4392666 0.1139216 0.1500397 0.0905552 -0.8197577 1.1640587 -0.5209338 -0.3963349 -0.5068707 0.6666764 0.2670424 -0.4301671 0.296885 0.6178638 0.3685281 -0.1588597 0.0888705 -0.1598981 1.3536943 -0.5205953 0.0984723 -0.5222055 0.687433 0.4250606 0.0078209 -0.0348979 -0.0018162 0.3613625 -0.0638389 -0.0263311 -0.0129415 0.3430389 -0.6387795 0.0168242 -0.013141 0.0069336 -0.9434029 -0.0871508 -0.0084831 -0.0753104 -1.0895115 0.3053149 -0.0083325 -0.0392246 -0.0551968 0.3904764 -0.0127813 -0.0243863 0.0061369 0.4279937 -1.0882666 -0.1710908 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0.000015993 0.000011767 -0.000004319 -0.000008731 -0.000003931 0.000002397 -0.000018975 0.000004223 0.000000370 0.000004125 0.000008699 0.000014440 -0.000008761 -0.000011755 -0.000002247 -0.000011112 0.000007595 -0.000007040 0.000009577 0.000000218 -0.000008290 0.000000869 -0.000004826 0.000005510 -0.000004911 0.000000614 0.000001502 -0.000002782 -0.000000133 -0.000005396 0.000001335 -0.000001391 -0.000000640 -0.000012739 -0.000000019 -0.000001537 0.000003597 0.000006399 0.000007414 0.000005468 -0.000001828 0.000006271 0.000001761 -0.000002047 -0.000003612 0.000002070 -0.000005298 -0.000000827 0.000007959 0.000005892 0.000013079 0.000020245 -0.000001920 -0.000003946 -0.000007763 0.000005665 -0.000003880 -0.000005644 0.000002245 -0.000003808 -0.000003254 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:.8305,1.2824,1.3453;1.6146,.8062,.8734;.6588,2.1606,.8442;2.5702,.1308,-.7852;-.0926,2.1933,-2.353;-.9378,2.4662,-2.7325;-1.18,-.2934,.9954;.0113,.6915,1.2259;-.2503,1.2917,-2.0212;-1.9202,-.1245,1.5921;2.7562,.1063,.1628;2.7255,-.8535,.4137;.0594,-2.62,1.9209;-.4174,-3.3503,1.5065;-.3941,-1.8118,1.5997;.3667,3.4306,.027;1.1601,3.977,-.0444;.2022,3.0749,-.8808;2.5959,-2.4826,.8985;1.6937,-2.5663,1.2884;3.2067,-2.6742,1.621;-1.6157,-.4622,-.3887;-2.1896,-1.7359,-.5994;-2.5477,.531,-.7653;-.4552,-.3443,-1.2126; 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:.8305,1.2824,1.3453;1.6146,.8062,.8734;.6588,2.1606,.8442;2.5702,.1308,-.7852;-.0926,2.1933,-2.353;-.9378,2.4662,-2.7325;-1.18,-.2934,.9954;.0113,.6915,1.2259;-.2503,1.2917,-2.0212;-1.9202,-.1245,1.5921;2.7562,.1063,.1628;2.7255,-.8535,.4137;.0594,-2.62,1.9209;-.4174,-3.3503,1.5065;-.3941,-1.8118,1.5997;.3667,3.4306,.027;1.1601,3.977,-.0444;.2022,3.0749,-.8808;2.5959,-2.4826,.8985;1.6937,-2.5663,1.2884;3.2067,-2.6742,1.621;-1.6157,-.4622,-.3887;-2.1896,-1.7359,-.5994;-2.5477,.531,-.7653;-.4552,-.3443,-1.2126; 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/ CONF85 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 51 791.5443744641 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) -0.0244551943 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031702 0.000000 1.025601 1.657964 0.000000 2.981989 2.029856 3.229359 0.000000 3.919093 3.904855 3.284453 3.715147 0.000000 4.599634 4.719378 3.928756 4.642434 0.965871 0.000000 2.578320 3.005658 3.070252 4.173068 4.310188 4.644448 0.000000 1.017158 1.645685 1.650300 3.302637 3.882637 4.440636 1.562763 0.000000 3.535825 3.477433 3.129273 3.291045 0.973575 1.535557 3.532242 3.312517 0.000000 3.099524 3.725370 3.526062 5.087371 4.927140 5.136069 0.965728 2.128553 4.225010 0.000000 2.547538 1.515891 3.013876 0.966383 4.335892 5.253288 4.043050 3.001205 3.900532 4.895429 0.000000 3.003468 2.049327 3.679811 1.558933 4.987849 5.859871 3.988042 3.226980 4.402954 4.847953 0.992487 0.000000 4.019299 3.905775 4.936899 4.603686 6.438659 6.965399 2.793814 3.383943 5.562106 3.202215 4.218556 3.535564 0.000000 4.800505 4.669717 5.653913 5.127903 6.762547 7.216002 3.191710 4.074065 5.832701 3.559646 4.881064 4.160015 0.965509 0.000000 3.337467 3.378871 4.178500 4.271867 5.635219 6.112673 1.813386 2.563303 4.771130 2.275098 3.958304 3.472287 0.980762 1.541427 0.000000 2.562743 3.026718 1.538147 4.050211 2.721440 3.201013 4.147039 3.011040 3.025054 4.507592 4.096229 4.905760 6.347475 6.984500 5.525835 0.000000 3.049724 3.332085 2.083295 4.163019 3.174956 3.729539 4.979328 3.705177 3.620518 5.384201 4.191984 5.098389 6.970964 7.653923 6.215243 0.966054 0.000000 2.926314 3.196711 2.004976 3.779502 1.741140 2.258085 4.095855 3.186759 2.164573 4.566901 4.052711 4.845065 6.348341 6.882277 5.512584 0.988758 1.559118 0.000000 4.182294 3.432155 5.031362 3.108888 6.297937 7.082485 4.365698 4.106370 5.556185 5.141725 2.696139 1.704641 2.738297 3.194168 3.143557 6.379223 6.684067 6.307253 0.000000 3.944754 3.398892 4.859239 3.513192 6.253333 6.958313 3.675567 3.667094 5.442148 4.372062 3.088484 2.182553 1.753238 2.262461 2.241650 6.270147 6.698960 6.225209 0.986462 0.000000 4.623538 3.899599 5.520012 3.750058 7.097192 7.909050 5.030131 4.657733 6.398834 5.725981 3.171837 2.237016 3.162024 3.688353 3.702662 6.919164 7.155460 6.952560 0.965248 1.552873 0.000000 3.469037 3.692768 3.684082 4.246221 3.637237 3.811530 1.460843 2.566106 2.757738 2.032382 4.442996 4.431979 3.577157 3.656348 2.695874 4.388147 5.246869 4.007195 4.845274 4.265203 5.673367 0.000000 4.691788 4.806587 5.037868 5.116098 4.786518 4.875875 2.375560 3.750671 3.866302 2.733449 5.332429 5.095352 3.491547 3.190876 2.839999 5.798183 6.645701 5.379908 5.069754 4.396930 5.910164 1.412835 0.000000 4.053581 4.481741 3.940548 5.133586 3.363265 3.194741 2.377042 3.246384 2.726511 2.526045 5.401179 5.577914 4.892947 4.976302 3.964866 4.186723 5.112955 3.747889 6.189267 5.639184 7.005759 1.413116 2.301002 0.000000 3.292811 3.155866 3.427317 3.092189 2.805598 3.231368 2.324492 2.690194 1.836384 3.171974 3.522472 3.608458 3.906677 4.053494 3.172800 4.057360 4.758984 3.497648 4.282360 3.976198 5.183366 1.428064 2.306612 2.311899 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:.2501,-1.486,1.3511;-.202,-1.9258,.5346;1.2617,-1.6231,1.2521;-.3702,-2.2665,-1.4593;2.8974,-.5012,-1.3658;3.5614,.2002,-1.3598;-.2872,1.0238,1.1062;.0645,-.4879,1.2893;2.0442,-.0339,-1.3275;-.1622,1.5334,1.9169;-.8559,-2.5599,-.6771;-1.7645,-2.1712,-.7686;-3.0468,.7397,.7752;-3.3339,1.5301,.3008;-2.081,.8589,.8973;2.7781,-1.7686,1.0395;3.016,-2.6977,.9236;2.9185,-1.3429,.1582;-3.3071,-1.4502,-.8482;-3.2552,-.6606,-.2591;-3.9739,-2.0238,-.4506;.3018,1.6844,-.056;-.5006,2.7578,-.5034;1.6011,2.1653,.2221;.3814,.7111,-1.098; 0.6921929 0.5595844 0.3899395 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= 1.95D-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 -860.072438311616 -860.072438312 1 8.572703676476e+02 -3.622892038414e+03 1.114017324563e+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. PT71.700S Tue Apr 25 13:42:53 2023 -24.64644 -24.63805 -24.63636 -19.17361 -19.13630 -19.13511 -19.13327 -19.13149 -19.12651 -19.12533 -6.85465 -1.19583 -1.15399 -1.14828 -1.07862 -1.02968 -1.02584 -1.02193 -1.01471 -1.01016 -1.00328 -0.57782 -0.57547 -0.57113 -0.54432 -0.54123 -0.53792 -0.53508 -0.53277 -0.52539 -0.49850 -0.49421 -0.44500 -0.43292 -0.42931 -0.41929 -0.41217 -0.41143 -0.40553 -0.39362 -0.38827 -0.38513 -0.38017 -0.36757 -0.36254 -0.33849 -0.33608 -0.33123 -0.32935 -0.32634 -0.32508 -0.00645 0.01694 0.02378 0.03110 0.06015 0.06748 0.07056 0.08924 0.09798 0.10983 0.12224 0.12882 0.13301 0.13874 0.14559 0.14873 0.15230 0.15986 0.16675 0.16952 0.17378 0.18314 0.19272 0.19907 0.20324 0.21320 0.21655 0.22355 0.23261 0.23871 0.24172 0.24818 0.25471 0.26113 0.26417 0.27085 0.27478 0.27512 0.28415 0.29144 0.29307 0.29770 0.30393 0.30549 0.30938 0.31940 0.33005 0.33881 0.34673 0.34931 0.35214 0.36594 0.38215 0.38812 0.40386 0.41510 0.42496 0.43883 0.47253 0.49519 0.49995 0.50455 0.51103 0.51997 0.52948 0.54689 0.54871 0.56001 0.56629 0.57261 0.59495 0.59908 0.60835 0.62834 0.64423 0.65369 0.67398 0.68457 0.70237 0.76651 0.93321 0.94704 0.95862 0.96504 0.96795 0.98148 0.98332 0.99555 1.00085 1.01248 1.02863 1.03499 1.03668 1.05176 1.07432 1.08784 1.09913 1.10335 1.11346 1.12002 1.13841 1.16909 1.17774 1.20893 1.21295 1.23493 1.25955 1.26615 1.29579 1.29789 1.30836 1.30888 1.32729 1.34656 1.34892 1.35626 1.36188 1.37778 1.39265 1.39733 1.40628 1.40696 1.42570 1.43153 1.43520 1.44643 1.45169 1.48381 1.49979 1.52065 1.52855 1.54582 1.55276 1.56940 1.59468 1.59985 1.61440 1.62844 1.63422 1.64873 1.67049 1.70004 1.73539 1.74271 1.76385 1.77815 1.79181 1.85643 1.89731 1.98357 1.99289 2.00400 2.02128 2.02320 2.04677 2.05549 2.07072 2.10770 2.14444 2.20168 2.26165 2.26675 2.28735 2.29379 2.33883 2.36137 2.38569 2.41235 2.45598 2.49694 2.58631 2.59901 2.60326 2.62408 2.65098 2.69734 2.71366 2.71879 2.74406 2.76028 2.77957 2.84415 2.85734 2.86600 3.08219 3.08917 3.09406 3.10857 3.11094 3.11278 3.14349 3.14550 3.15966 3.16821 3.17874 3.20280 3.21675 3.27912 3.29308 3.29710 3.30037 3.31253 3.32830 3.34081 3.50775 3.52001 3.65313 3.67860 3.70944 3.72408 3.74050 3.78478 3.80653 3.81209 3.83023 3.83666 3.84112 3.86436 3.88172 3.89023 3.89816 3.90655 3.91469 3.92250 3.92906 3.93236 3.96510 3.97466 4.09818 4.22802 4.24532 4.36576 4.64976 4.65619 4.96486 4.98559 4.99503 5.00061 5.01249 5.08965 5.17075 5.31463 5.36308 5.39350 5.39616 5.41014 5.41673 5.55227 5.63221 5.64863 5.65548 5.66139 5.69529 5.74590 5.75762 6.31919 6.32983 6.35238 6.40751 6.42135 6.44437 6.50145 6.57693 6.64923 14.54851 49.85736 49.88116 49.89139 49.91183 49.92733 49.93536 49.96457 66.82958 66.84556 66.86030 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 -0.742442 0.510614 0.539524 0.304370 -0.662690 0.313699 -0.847430 0.523908 0.329187 0.336067 -0.701304 0.446437 -0.743981 0.317217 0.425328 -0.744804 0.331101 0.436269 -0.765874 0.441634 0.325617 0.960464 -0.461482 -0.436982 -0.434446 -0.00000 0.5482 -5.6208 2.4675 6.1630 -57.7132 -72.9395 -71.5153 -6.0866 -3.0827 3.1709 9.6762 -5.5502 -4.1260 -6.0866 -3.0827 3.1709 -0.4229 -47.8731 6.7721 2.2008 -23.9404 -12.4699 7.5647 13.0405 17.3864 -6.1448 -1386.0455 -1306.6950 -425.8077 49.0925 -48.5158 -100.0414 -1.9749 0.4096 25.4731 -333.3674 -440.1518 -261.3535 -63.2545 7.5284 12.9831 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF85 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0724383 RMSD=2.301e-09 Dipole=1.6286656,1.4259683,1.0923836 Quadrupole=-4.6501401,5.2765838,-0.6264437,0.0630257,-2.1041602,-6.4049353 PG=C01 [X(B1F3H14O7)] 0 0.830497464 1.2824164524 1.345339768 0 1.6146449383 0.806210707 0.8733767808 0 0.6588399005 2.160622449 0.8441959124 0 2.5702264134 0.130751796 -0.7852168801 0 -0.0925647559 2.1932671807 -2.3529833785 0 -0.9378029745 2.4661625907 -2.7324650624 0 -1.1799740352 -0.2934246495 0.9953928558 0 0.0112696508 0.6914683948 1.2259398364 0 -0.2503309564 1.2916585658 -2.0212290935 0 -1.9202448896 -0.1245490099 1.5921423891 0 2.7561744647 0.1062792645 0.1627919605 0 2.7254705642 -0.8534689704 0.4137326521 0 0.0593583253 -2.6200054796 1.9208509769 0 -0.4173892603 -3.3502545263 1.5065376789 0 -0.394100384 -1.8118241942 1.5997385592 0 0.366662269 3.4305669815 0.027024298 0 1.1601207903 3.9769907449 -0.044421532 0 0.2022096736 3.0748980814 -0.8807734225 0 2.5959454042 -2.4825735431 0.8985447763 0 1.6936776671 -2.5663192885 1.2884246443 0 3.2066693402 -2.6742111327 1.6210374895 0 -1.6156578535 -0.4621700626 -0.3887195646 0 -2.1895611567 -1.7358882091 -0.599386239 0 -2.5476935547 0.5310099669 -0.7652832435 0 -0.4552045094 -0.3443445742 -1.2126327716 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:.8305,1.2824,1.3453;1.6146,.8062,.8734;.6588,2.1606,.8442;2.5702,.1308,-.7852;-.0926,2.1933,-2.353;-.9378,2.4662,-2.7325;-1.18,-.2934,.9954;.0113,.6915,1.2259;-.2503,1.2917,-2.0212;-1.9202,-.1245,1.5921;2.7562,.1063,.1628;2.7255,-.8535,.4137;.0594,-2.62,1.9209;-.4174,-3.3503,1.5065;-.3941,-1.8118,1.5997;.3667,3.4306,.027;1.1601,3.977,-.0444;.2022,3.0749,-.8808;2.5959,-2.4826,.8985;1.6937,-2.5663,1.2884;3.2067,-2.6742,1.621;-1.6157,-.4622,-.3887;-2.1896,-1.7359,-.5994;-2.5477,.531,-.7653;-.4552,-.3443,-1.2126; 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/ CONF85 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 51 791.5443744641 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) -0.0244551943 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031702 0.000000 1.025601 1.657964 0.000000 2.981989 2.029856 3.229359 0.000000 3.919093 3.904855 3.284453 3.715147 0.000000 4.599634 4.719378 3.928756 4.642434 0.965871 0.000000 2.578320 3.005658 3.070252 4.173068 4.310188 4.644448 0.000000 1.017158 1.645685 1.650300 3.302637 3.882637 4.440636 1.562763 0.000000 3.535825 3.477433 3.129273 3.291045 0.973575 1.535557 3.532242 3.312517 0.000000 3.099524 3.725370 3.526062 5.087371 4.927140 5.136069 0.965728 2.128553 4.225010 0.000000 2.547538 1.515891 3.013876 0.966383 4.335892 5.253288 4.043050 3.001205 3.900532 4.895429 0.000000 3.003468 2.049327 3.679811 1.558933 4.987849 5.859871 3.988042 3.226980 4.402954 4.847953 0.992487 0.000000 4.019299 3.905775 4.936899 4.603686 6.438659 6.965399 2.793814 3.383943 5.562106 3.202215 4.218556 3.535564 0.000000 4.800505 4.669717 5.653913 5.127903 6.762547 7.216002 3.191710 4.074065 5.832701 3.559646 4.881064 4.160015 0.965509 0.000000 3.337467 3.378871 4.178500 4.271867 5.635219 6.112673 1.813386 2.563303 4.771130 2.275098 3.958304 3.472287 0.980762 1.541427 0.000000 2.562743 3.026718 1.538147 4.050211 2.721440 3.201013 4.147039 3.011040 3.025054 4.507592 4.096229 4.905760 6.347475 6.984500 5.525835 0.000000 3.049724 3.332085 2.083295 4.163019 3.174956 3.729539 4.979328 3.705177 3.620518 5.384201 4.191984 5.098389 6.970964 7.653923 6.215243 0.966054 0.000000 2.926314 3.196711 2.004976 3.779502 1.741140 2.258085 4.095855 3.186759 2.164573 4.566901 4.052711 4.845065 6.348341 6.882277 5.512584 0.988758 1.559118 0.000000 4.182294 3.432155 5.031362 3.108888 6.297937 7.082485 4.365698 4.106370 5.556185 5.141725 2.696139 1.704641 2.738297 3.194168 3.143557 6.379223 6.684067 6.307253 0.000000 3.944754 3.398892 4.859239 3.513192 6.253333 6.958313 3.675567 3.667094 5.442148 4.372062 3.088484 2.182553 1.753238 2.262461 2.241650 6.270147 6.698960 6.225209 0.986462 0.000000 4.623538 3.899599 5.520012 3.750058 7.097192 7.909050 5.030131 4.657733 6.398834 5.725981 3.171837 2.237016 3.162024 3.688353 3.702662 6.919164 7.155460 6.952560 0.965248 1.552873 0.000000 3.469037 3.692768 3.684082 4.246221 3.637237 3.811530 1.460843 2.566106 2.757738 2.032382 4.442996 4.431979 3.577157 3.656348 2.695874 4.388147 5.246869 4.007195 4.845274 4.265203 5.673367 0.000000 4.691788 4.806587 5.037868 5.116098 4.786518 4.875875 2.375560 3.750671 3.866302 2.733449 5.332429 5.095352 3.491547 3.190876 2.839999 5.798183 6.645701 5.379908 5.069754 4.396930 5.910164 1.412835 0.000000 4.053581 4.481741 3.940548 5.133586 3.363265 3.194741 2.377042 3.246384 2.726511 2.526045 5.401179 5.577914 4.892947 4.976302 3.964866 4.186723 5.112955 3.747889 6.189267 5.639184 7.005759 1.413116 2.301002 0.000000 3.292811 3.155866 3.427317 3.092189 2.805598 3.231368 2.324492 2.690194 1.836384 3.171974 3.522472 3.608458 3.906677 4.053494 3.172800 4.057360 4.758984 3.497648 4.282360 3.976198 5.183366 1.428064 2.306612 2.311899 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:.2501,-1.486,1.3511;-.202,-1.9258,.5346;1.2617,-1.6231,1.2521;-.3702,-2.2665,-1.4593;2.8974,-.5012,-1.3658;3.5614,.2002,-1.3598;-.2872,1.0238,1.1062;.0645,-.4879,1.2893;2.0442,-.0339,-1.3275;-.1622,1.5334,1.9169;-.8559,-2.5599,-.6771;-1.7645,-2.1712,-.7686;-3.0468,.7397,.7752;-3.3339,1.5301,.3008;-2.081,.8589,.8973;2.7781,-1.7686,1.0395;3.016,-2.6977,.9236;2.9185,-1.3429,.1582;-3.3071,-1.4502,-.8482;-3.2552,-.6606,-.2591;-3.9739,-2.0238,-.4506;.3018,1.6844,-.056;-.5006,2.7578,-.5034;1.6011,2.1653,.2221;.3814,.7111,-1.098; 0.6921929 0.5595844 0.3899395 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= 1.95D-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 -860.072438311615 -860.072438312 1 8.572703676476e+02 -3.622892038414e+03 1.114017324563e+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 7.8107 158.74 0.0289 0.000 49 52 0.12145 50 52 0.23478 50 53 -0.10157 51 52 0.60884 51 53 -0.18487 -859.785400433 2 Singlet-A 7.8939 157.06 0.0392 0.000 49 52 0.60904 49 53 -0.11145 50 52 -0.28321 50 53 0.10772 3 Singlet-A 7.9373 156.20 0.0734 0.000 49 52 0.27520 50 52 0.54160 50 53 -0.11377 50 54 -0.15596 51 52 -0.25281 51 54 0.11332 4 Singlet-A 7.9696 155.57 0.0521 0.000 48 52 0.63878 48 53 0.27331 5 Singlet-A 8.1665 151.82 0.0924 0.000 46 52 -0.10334 47 52 0.65663 47 54 -0.13897 6 Singlet-A 8.2344 150.57 0.0171 0.000 46 52 0.65334 46 53 0.13432 47 53 0.10918 7 Singlet-A 8.6106 143.99 0.0137 0.000 50 52 0.10455 50 53 0.26479 51 52 0.21801 51 53 0.58301 8 Singlet-A 8.6809 142.82 0.0087 0.000 49 53 -0.20187 50 52 0.21998 50 53 0.49809 50 54 0.23741 51 53 -0.21381 51 54 -0.11942 9 Singlet-A 8.7027 142.47 0.0169 0.000 49 52 0.13668 49 53 0.59153 49 54 -0.15524 50 53 0.11467 51 54 -0.20827 10 Singlet-A 8.7416 141.83 0.0232 0.000 48 52 -0.27975 48 53 0.62551 11 Singlet-A 8.7851 141.13 0.0054 0.000 49 53 0.26682 49 54 0.38378 49 55 0.10077 50 53 0.10169 51 54 0.46695 12 Singlet-A 8.8140 140.67 0.0635 0.000 45 52 0.65008 49 54 0.11131 51 54 -0.12689 13 Singlet-A 8.8401 140.25 0.0192 0.000 49 54 0.24314 50 53 -0.29767 50 54 0.45937 51 53 0.21158 51 54 -0.20466 14 Singlet-A 8.8795 139.63 0.0095 0.000 45 52 -0.14092 49 54 0.41559 49 55 0.10917 50 54 -0.37459 51 54 -0.34143 15 Singlet-A 8.9439 138.62 0.0110 0.000 44 52 0.12093 45 52 -0.16256 46 52 -0.14610 46 53 0.25049 47 52 -0.15982 47 53 0.55241 16 Singlet-A 8.9613 138.36 0.0031 0.000 44 52 0.66481 49 55 -0.10238 17 Singlet-A 9.0020 137.73 0.0059 0.000 44 52 0.10407 46 53 0.16570 47 53 -0.13271 49 54 -0.20578 49 55 0.44315 50 55 0.10783 51 55 0.38506 18 Singlet-A 9.0248 137.38 0.0008 0.000 46 53 0.47653 47 53 -0.25793 48 54 -0.31572 49 55 -0.15067 51 55 -0.17401 19 Singlet-A 9.0378 137.18 0.0029 0.000 46 53 0.31046 47 53 -0.16554 47 54 -0.14940 48 54 0.56377 20 Singlet-A 9.0752 136.62 0.0151 0.000 46 52 -0.12695 46 54 -0.32492 47 52 0.13089 47 54 0.51754 48 54 0.18920 PT3423.700S Tue Apr 25 13:50:03 2023 -24.64644 -24.63805 -24.63636 -19.17361 -19.13630 -19.13511 -19.13327 -19.13149 -19.12651 -19.12533 -6.85465 -1.19583 -1.15399 -1.14828 -1.07862 -1.02968 -1.02584 -1.02193 -1.01471 -1.01016 -1.00328 -0.57782 -0.57547 -0.57113 -0.54432 -0.54123 -0.53792 -0.53508 -0.53277 -0.52539 -0.49850 -0.49421 -0.44500 -0.43292 -0.42931 -0.41929 -0.41217 -0.41143 -0.40553 -0.39362 -0.38827 -0.38513 -0.38017 -0.36757 -0.36254 -0.33849 -0.33608 -0.33123 -0.32935 -0.32634 -0.32508 -0.00645 0.01694 0.02378 0.03110 0.06015 0.06748 0.07056 0.08924 0.09798 0.10983 0.12224 0.12882 0.13301 0.13874 0.14559 0.14873 0.15230 0.15986 0.16675 0.16952 0.17378 0.18314 0.19272 0.19907 0.20324 0.21320 0.21655 0.22355 0.23261 0.23871 0.24172 0.24818 0.25471 0.26113 0.26417 0.27085 0.27478 0.27512 0.28415 0.29144 0.29307 0.29770 0.30393 0.30549 0.30938 0.31940 0.33005 0.33881 0.34673 0.34931 0.35214 0.36594 0.38215 0.38812 0.40386 0.41510 0.42496 0.43883 0.47253 0.49519 0.49995 0.50455 0.51103 0.51997 0.52948 0.54689 0.54871 0.56001 0.56629 0.57261 0.59495 0.59908 0.60835 0.62834 0.64423 0.65369 0.67398 0.68457 0.70237 0.76651 0.93321 0.94704 0.95862 0.96504 0.96795 0.98148 0.98332 0.99555 1.00085 1.01248 1.02863 1.03499 1.03668 1.05176 1.07432 1.08784 1.09913 1.10335 1.11346 1.12002 1.13841 1.16909 1.17774 1.20893 1.21295 1.23493 1.25955 1.26615 1.29579 1.29789 1.30836 1.30888 1.32729 1.34656 1.34892 1.35626 1.36188 1.37778 1.39265 1.39733 1.40628 1.40696 1.42570 1.43153 1.43520 1.44643 1.45169 1.48381 1.49979 1.52065 1.52855 1.54582 1.55276 1.56940 1.59468 1.59985 1.61440 1.62844 1.63422 1.64873 1.67049 1.70004 1.73539 1.74271 1.76385 1.77815 1.79181 1.85643 1.89731 1.98357 1.99289 2.00400 2.02128 2.02320 2.04677 2.05549 2.07072 2.10770 2.14444 2.20168 2.26165 2.26675 2.28735 2.29379 2.33883 2.36137 2.38569 2.41235 2.45598 2.49694 2.58631 2.59901 2.60326 2.62408 2.65098 2.69734 2.71366 2.71879 2.74406 2.76028 2.77957 2.84415 2.85734 2.86600 3.08219 3.08917 3.09406 3.10857 3.11094 3.11278 3.14349 3.14550 3.15966 3.16821 3.17874 3.20280 3.21675 3.27912 3.29308 3.29710 3.30037 3.31253 3.32830 3.34081 3.50775 3.52001 3.65313 3.67860 3.70944 3.72408 3.74050 3.78478 3.80653 3.81209 3.83023 3.83666 3.84112 3.86436 3.88172 3.89023 3.89816 3.90655 3.91469 3.92250 3.92906 3.93236 3.96510 3.97466 4.09818 4.22802 4.24532 4.36576 4.64976 4.65619 4.96486 4.98559 4.99503 5.00061 5.01249 5.08965 5.17075 5.31463 5.36308 5.39350 5.39616 5.41014 5.41673 5.55227 5.63221 5.64863 5.65548 5.66139 5.69529 5.74590 5.75762 6.31919 6.32983 6.35238 6.40751 6.42135 6.44437 6.50145 6.57693 6.64923 14.54851 49.85736 49.88116 49.89139 49.91183 49.92733 49.93536 49.96457 66.82958 66.84556 66.86030 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 -0.742442 0.510614 0.539524 0.304370 -0.662690 0.313699 -0.847430 0.523908 0.329187 0.336067 -0.701304 0.446437 -0.743981 0.317217 0.425328 -0.744804 0.331101 0.436269 -0.765874 0.441634 0.325617 0.960464 -0.461482 -0.436982 -0.434446 -0.00000 0.5482 -5.6208 2.4675 6.1630 -57.7132 -72.9395 -71.5153 -6.0866 -3.0827 3.1709 9.6762 -5.5502 -4.1260 -6.0866 -3.0827 3.1709 -0.4229 -47.8731 6.7721 2.2008 -23.9404 -12.4699 7.5647 13.0405 17.3864 -6.1448 -1386.0455 -1306.6950 -425.8077 49.0925 -48.5158 -100.0414 -1.9749 0.4096 25.4731 -333.3674 -440.1518 -261.3535 -63.2545 7.5284 12.9831 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF85 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0724383 RMSD=2.301e-09 PG=C01 [X(B1F3H14O7)] 0 0.830497464 1.2824164524 1.345339768 0 1.6146449383 0.806210707 0.8733767808 0 0.6588399005 2.160622449 0.8441959124 0 2.5702264134 0.130751796 -0.7852168801 0 -0.0925647559 2.1932671807 -2.3529833785 0 -0.9378029745 2.4661625907 -2.7324650624 0 -1.1799740352 -0.2934246495 0.9953928558 0 0.0112696508 0.6914683948 1.2259398364 0 -0.2503309564 1.2916585658 -2.0212290935 0 -1.9202448896 -0.1245490099 1.5921423891 0 2.7561744647 0.1062792645 0.1627919605 0 2.7254705642 -0.8534689704 0.4137326521 0 0.0593583253 -2.6200054796 1.9208509769 0 -0.4173892603 -3.3502545263 1.5065376789 0 -0.394100384 -1.8118241942 1.5997385592 0 0.366662269 3.4305669815 0.027024298 0 1.1601207903 3.9769907449 -0.044421532 0 0.2022096736 3.0748980814 -0.8807734225 0 2.5959454042 -2.4825735431 0.8985447763 0 1.6936776671 -2.5663192885 1.2884246443 0 3.2066693402 -2.6742111327 1.6210374895 0 -1.6156578535 -0.4621700626 -0.3887195646 0 -2.1895611567 -1.7358882091 -0.599386239 0 -2.5476935547 0.5310099669 -0.7652832435 0 -0.4552045094 -0.3443445742 -1.2126327716 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:.8305,1.2824,1.3453;1.6146,.8062,.8734;.6588,2.1606,.8442;2.5702,.1308,-.7852;-.0926,2.1933,-2.353;-.9378,2.4662,-2.7325;-1.18,-.2934,.9954;.0113,.6915,1.2259;-.2503,1.2917,-2.0212;-1.9202,-.1245,1.5921;2.7562,.1063,.1628;2.7255,-.8535,.4137;.0594,-2.62,1.9209;-.4174,-3.3503,1.5065;-.3941,-1.8118,1.5997;.3667,3.4306,.027;1.1601,3.977,-.0444;.2022,3.0749,-.8808;2.5959,-2.4826,.8985;1.6937,-2.5663,1.2884;3.2067,-2.6742,1.621;-1.6157,-.4622,-.3887;-2.1896,-1.7359,-.5994;-2.5477,.531,-.7653;-.4552,-.3443,-1.2126; 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/ CONF85 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 51 791.5443744641 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) -0.0244551943 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031702 0.000000 1.025601 1.657964 0.000000 2.981989 2.029856 3.229359 0.000000 3.919093 3.904855 3.284453 3.715147 0.000000 4.599634 4.719378 3.928756 4.642434 0.965871 0.000000 2.578320 3.005658 3.070252 4.173068 4.310188 4.644448 0.000000 1.017158 1.645685 1.650300 3.302637 3.882637 4.440636 1.562763 0.000000 3.535825 3.477433 3.129273 3.291045 0.973575 1.535557 3.532242 3.312517 0.000000 3.099524 3.725370 3.526062 5.087371 4.927140 5.136069 0.965728 2.128553 4.225010 0.000000 2.547538 1.515891 3.013876 0.966383 4.335892 5.253288 4.043050 3.001205 3.900532 4.895429 0.000000 3.003468 2.049327 3.679811 1.558933 4.987849 5.859871 3.988042 3.226980 4.402954 4.847953 0.992487 0.000000 4.019299 3.905775 4.936899 4.603686 6.438659 6.965399 2.793814 3.383943 5.562106 3.202215 4.218556 3.535564 0.000000 4.800505 4.669717 5.653913 5.127903 6.762547 7.216002 3.191710 4.074065 5.832701 3.559646 4.881064 4.160015 0.965509 0.000000 3.337467 3.378871 4.178500 4.271867 5.635219 6.112673 1.813386 2.563303 4.771130 2.275098 3.958304 3.472287 0.980762 1.541427 0.000000 2.562743 3.026718 1.538147 4.050211 2.721440 3.201013 4.147039 3.011040 3.025054 4.507592 4.096229 4.905760 6.347475 6.984500 5.525835 0.000000 3.049724 3.332085 2.083295 4.163019 3.174956 3.729539 4.979328 3.705177 3.620518 5.384201 4.191984 5.098389 6.970964 7.653923 6.215243 0.966054 0.000000 2.926314 3.196711 2.004976 3.779502 1.741140 2.258085 4.095855 3.186759 2.164573 4.566901 4.052711 4.845065 6.348341 6.882277 5.512584 0.988758 1.559118 0.000000 4.182294 3.432155 5.031362 3.108888 6.297937 7.082485 4.365698 4.106370 5.556185 5.141725 2.696139 1.704641 2.738297 3.194168 3.143557 6.379223 6.684067 6.307253 0.000000 3.944754 3.398892 4.859239 3.513192 6.253333 6.958313 3.675567 3.667094 5.442148 4.372062 3.088484 2.182553 1.753238 2.262461 2.241650 6.270147 6.698960 6.225209 0.986462 0.000000 4.623538 3.899599 5.520012 3.750058 7.097192 7.909050 5.030131 4.657733 6.398834 5.725981 3.171837 2.237016 3.162024 3.688353 3.702662 6.919164 7.155460 6.952560 0.965248 1.552873 0.000000 3.469037 3.692768 3.684082 4.246221 3.637237 3.811530 1.460843 2.566106 2.757738 2.032382 4.442996 4.431979 3.577157 3.656348 2.695874 4.388147 5.246869 4.007195 4.845274 4.265203 5.673367 0.000000 4.691788 4.806587 5.037868 5.116098 4.786518 4.875875 2.375560 3.750671 3.866302 2.733449 5.332429 5.095352 3.491547 3.190876 2.839999 5.798183 6.645701 5.379908 5.069754 4.396930 5.910164 1.412835 0.000000 4.053581 4.481741 3.940548 5.133586 3.363265 3.194741 2.377042 3.246384 2.726511 2.526045 5.401179 5.577914 4.892947 4.976302 3.964866 4.186723 5.112955 3.747889 6.189267 5.639184 7.005759 1.413116 2.301002 0.000000 3.292811 3.155866 3.427317 3.092189 2.805598 3.231368 2.324492 2.690194 1.836384 3.171974 3.522472 3.608458 3.906677 4.053494 3.172800 4.057360 4.758984 3.497648 4.282360 3.976198 5.183366 1.428064 2.306612 2.311899 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:.2501,-1.486,1.3511;-.202,-1.9258,.5346;1.2617,-1.6231,1.2521;-.3702,-2.2665,-1.4593;2.8974,-.5012,-1.3658;3.5614,.2002,-1.3598;-.2872,1.0238,1.1062;.0645,-.4879,1.2893;2.0442,-.0339,-1.3275;-.1622,1.5334,1.9169;-.8559,-2.5599,-.6771;-1.7645,-2.1712,-.7686;-3.0468,.7397,.7752;-3.3339,1.5301,.3008;-2.081,.8589,.8973;2.7781,-1.7686,1.0395;3.016,-2.6977,.9236;2.9185,-1.3429,.1582;-3.3071,-1.4502,-.8482;-3.2552,-.6606,-.2591;-3.9739,-2.0238,-.4506;.3018,1.6844,-.056;-.5006,2.7578,-.5034;1.6011,2.1653,.2221;.3814,.7111,-1.098; 0.6921929 0.5595844 0.3899395 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= 6.18D-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 -860.077841110994 -860.112801962082 -0.034960851088 -860.112962826416 -0.000160864334 -860.113123148083 -0.000160321667 -860.113131871937 -0.000008723854 -860.113132752254 -0.000000880316 -860.113132778597 -0.000000026344 -860.113132789045 -0.000000010448 -860.113132789063 -0.000000000018 -860.113132789111 -0.000000000048 -860.113132789 10 8.571556857159e+02 -3.623142655296e+03 1.114341928899e+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. PT1575.100S Tue Apr 25 13:53:20 2023 -24.64446 -24.63602 -24.63456 -19.17304 -19.13604 -19.13486 -19.13292 -19.12959 -19.12638 -19.12508 -6.84439 -1.19199 -1.15094 -1.14517 -1.07758 -1.02855 -1.02477 -1.02037 -1.01346 -1.00846 -1.00208 -0.57479 -0.57406 -0.57002 -0.54307 -0.54007 -0.53646 -0.53377 -0.53161 -0.52244 -0.49556 -0.49124 -0.44421 -0.43258 -0.42851 -0.41864 -0.41162 -0.41061 -0.40526 -0.39322 -0.38781 -0.38464 -0.37980 -0.36674 -0.36153 -0.33867 -0.33623 -0.33137 -0.32895 -0.32663 -0.32510 -0.00685 0.01632 0.02324 0.03028 0.05872 0.06528 0.06841 0.08688 0.09649 0.10693 0.12002 0.12746 0.13082 0.13631 0.14324 0.14574 0.14998 0.15702 0.16423 0.16799 0.17153 0.17874 0.18929 0.19328 0.20029 0.20948 0.21317 0.22020 0.22726 0.23085 0.23433 0.24195 0.24670 0.25115 0.25685 0.26059 0.26484 0.27143 0.27591 0.28356 0.28842 0.28931 0.29304 0.29467 0.30209 0.31089 0.31749 0.32360 0.33980 0.34191 0.34236 0.35729 0.36991 0.38389 0.39075 0.39785 0.40471 0.41758 0.42515 0.45811 0.46282 0.46913 0.48329 0.48762 0.49542 0.50079 0.50469 0.50961 0.51835 0.53031 0.53704 0.54371 0.54811 0.56440 0.57069 0.58509 0.58706 0.59990 0.60517 0.61974 0.62662 0.63237 0.64463 0.65535 0.67253 0.68408 0.68564 0.69173 0.71211 0.71846 0.73905 0.74532 0.75531 0.75727 0.76986 0.79926 0.80349 0.81512 0.81671 0.83116 0.84556 0.84780 0.85716 0.86056 0.88252 0.88868 0.90066 0.91024 0.92317 0.93917 0.94398 0.95487 0.95924 0.96865 0.97535 0.98669 0.99473 1.00590 1.01321 1.02139 1.03187 1.03795 1.05430 1.06341 1.07580 1.08029 1.08292 1.09140 1.10072 1.10476 1.11239 1.11470 1.12043 1.13634 1.14125 1.15019 1.15508 1.15811 1.17619 1.18319 1.19292 1.19803 1.20458 1.20742 1.21733 1.24345 1.25017 1.25255 1.27221 1.28581 1.29321 1.29963 1.30591 1.31687 1.32897 1.34464 1.35062 1.35601 1.36076 1.37546 1.38671 1.39307 1.39740 1.40526 1.42906 1.43880 1.44644 1.45067 1.45533 1.46133 1.47371 1.48030 1.49911 1.51940 1.52268 1.53380 1.54932 1.55661 1.55914 1.58651 1.59464 1.60150 1.61029 1.61363 1.61906 1.64447 1.65348 1.66139 1.67725 1.68752 1.69247 1.72173 1.73408 1.73931 1.75796 1.78961 1.79807 1.80256 1.83104 1.84260 1.85512 1.87237 1.91448 1.93491 1.96500 1.97625 2.00226 2.00824 2.03267 2.10270 2.13382 2.20413 2.22785 2.22916 2.25062 2.27039 2.27960 2.31015 2.31951 2.36155 2.38792 2.42707 2.52148 2.55601 2.60264 2.66744 2.68505 2.70443 2.71732 2.73112 2.76624 2.77101 2.78380 2.79188 2.79729 2.82237 2.84750 2.85306 2.87524 2.93728 2.96129 2.97087 3.02212 3.07294 3.13134 3.15390 3.16337 3.17070 3.18137 3.19499 3.20890 3.22636 3.24858 3.28725 3.29034 3.29277 3.31958 3.32591 3.33992 3.35577 3.37877 3.38405 3.40641 3.41556 3.43967 3.45347 3.45493 3.46342 3.47773 3.48863 3.49387 3.50822 3.53387 3.56215 3.57787 3.60519 3.61575 3.62197 3.64880 3.75519 3.77792 3.78059 3.81034 3.82213 3.83665 3.92375 3.99291 4.01602 4.02062 4.03059 4.03212 4.06472 4.08465 4.10506 4.14716 4.14821 4.17427 4.20280 4.21459 4.22213 4.24585 4.28737 4.29919 4.30862 4.31741 4.32402 4.34585 4.40407 4.43816 4.61477 4.62592 4.62692 4.63954 4.65003 4.65486 4.66236 4.66911 4.68448 4.69089 4.69840 4.70221 4.72145 4.73373 4.75402 4.80321 4.83226 4.84359 4.84818 4.85461 4.88070 4.89360 4.91018 4.91991 4.92864 4.94275 4.96682 4.98810 5.01172 5.04126 5.05418 5.06151 5.08054 5.09231 5.09952 5.10995 5.12630 5.14419 5.15370 5.15790 5.17146 5.17434 5.18993 5.20018 5.26322 5.27570 5.27968 5.28960 5.29300 5.31311 5.32188 5.33824 5.35341 5.36272 5.37452 5.39681 5.41181 5.44041 5.44402 5.44547 5.46197 5.47252 5.47623 5.48827 5.52235 5.54544 5.55946 5.56703 5.57993 5.59167 5.59459 5.59758 5.62105 5.63950 5.67066 5.68661 5.69878 5.70775 5.71222 5.74883 5.78856 5.79636 5.82300 5.83068 5.84425 5.90460 5.94369 5.95423 5.97457 6.10109 6.37978 6.43186 6.48786 6.50803 6.52555 6.58292 6.65405 6.65581 6.66053 6.66084 6.69709 6.71780 6.73033 6.74812 6.75395 6.78480 6.81420 6.86692 6.88245 6.91427 6.93887 6.94304 6.95358 6.97369 6.98282 6.99211 7.00481 7.01685 7.03897 7.04929 7.07634 7.08791 7.11437 7.14768 7.15448 7.23404 7.35162 7.36330 7.38569 7.42122 7.45489 7.65887 8.04366 8.06503 14.37602 14.38512 14.38876 14.39125 14.39455 14.39996 14.40327 14.40939 14.41075 14.42309 14.42762 14.43362 14.44008 14.44058 14.45206 14.45695 14.45983 14.49044 14.50922 14.53892 14.59929 14.66324 14.66508 14.66728 14.67334 14.67752 14.68077 14.86409 14.88681 14.98780 15.04107 15.04196 15.05975 15.07658 15.07738 15.99017 19.33780 19.34782 19.36256 19.36848 19.37746 19.39150 19.39659 19.43195 19.45659 19.46860 19.48474 19.52587 19.57520 19.62192 19.63236 49.99264 50.01167 50.02361 50.03062 50.04442 50.05930 50.17413 66.98550 67.06911 67.07015 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 -0.947784 0.644799 0.638561 0.286953 -0.715742 0.294362 -1.126908 0.679574 0.376911 0.305478 -0.797320 0.528939 -0.813419 0.291550 0.530289 -0.840700 0.305364 0.529667 -0.833944 0.518847 0.304919 1.212532 -0.492138 -0.473558 -0.407233 -0.00000 0.5133 -5.8316 2.5016 6.3663 -57.1854 -72.3014 -70.6751 -6.0683 -2.8838 3.1211 9.5353 -5.5808 -3.9545 -6.0683 -2.8838 3.1211 -0.2299 -49.4762 7.1077 2.0149 -24.4998 -12.0566 7.5415 11.9712 17.1268 -6.1147 -1380.1015 -1295.9805 -422.2367 47.7375 -47.8143 -97.1912 -2.3359 1.5047 24.8597 -332.9605 -433.1069 -259.7175 -61.2813 7.9688 11.7662 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF85water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1131328 RMSD=2.762e-09 Dipole=1.7035945,1.4532441,1.1221629 Quadrupole=-4.6516392,5.2978371,-0.646198,0.0148669,-2.1449478,-6.2235399 PG=C01 [X(B1F3H14O7)] 0 0.830497464 1.2824164524 1.345339768 0 1.6146449383 0.806210707 0.8733767808 0 0.6588399005 2.160622449 0.8441959124 0 2.5702264134 0.130751796 -0.7852168801 0 -0.0925647559 2.1932671807 -2.3529833785 0 -0.9378029745 2.4661625907 -2.7324650624 0 -1.1799740352 -0.2934246495 0.9953928558 0 0.0112696508 0.6914683948 1.2259398364 0 -0.2503309564 1.2916585658 -2.0212290935 0 -1.9202448896 -0.1245490099 1.5921423891 0 2.7561744647 0.1062792645 0.1627919605 0 2.7254705642 -0.8534689704 0.4137326521 0 0.0593583253 -2.6200054796 1.9208509769 0 -0.4173892603 -3.3502545263 1.5065376789 0 -0.394100384 -1.8118241942 1.5997385592 0 0.366662269 3.4305669815 0.027024298 0 1.1601207903 3.9769907449 -0.044421532 0 0.2022096736 3.0748980814 -0.8807734225 0 2.5959454042 -2.4825735431 0.8985447763 0 1.6936776671 -2.5663192885 1.2884246443 0 3.2066693402 -2.6742111327 1.6210374895 0 -1.6156578535 -0.4621700626 -0.3887195646 0 -2.1895611567 -1.7358882091 -0.599386239 0 -2.5476935547 0.5310099669 -0.7652832435 0 -0.4552045094 -0.3443445742 -1.2126327716