Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF66 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:1.1543,1.5453,1.1894;1.2486,.839,1.9453;1.8662,1.3597,.4576;-1.6179,-.6794,2.7478;.0721,-.9553,-3.7023;-.4131,-.6977,-4.4924;-.9525,.8674,-.1;.2671,1.3486,.7327;-.6155,-1.1087,-3.0429;-1.7696,1.3475,.0725;-1.2776,-.5309,3.641;-1.3576,-1.3881,4.0716;1.305,-.1752,3.0207;.3644,-.3181,3.2988;1.5609,-1.0002,2.5933;2.7423,1.1005,-.7165;2.9544,.1603,-.6936;2.1084,1.2003,-1.4756;.8833,1.4493,-2.6061;.666,.5911,-3.0281;.1489,1.5944,-1.9977;-1.1302,-.5718,-.2036;-1.7908,-.9265,-1.4005;.1276,-1.1722,-.1832;-1.909,-1.0716,.8672; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071903/Gau-20014.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071903/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF66 #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/ CONF66 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 1 1 1 2 3 4 5 5 5 7 7 7 11 11 13 13 16 16 18 19 19 22 22 22 2 3 8 13 16 11 6 9 20 8 10 22 12 14 14 15 17 18 19 20 21 23 24 25 1.0388 1.0377 1.017 1.4793 1.4877 0.9674 0.9623 0.9649 1.7885 1.5532 0.9632 1.4538 0.9627 1.6907 0.9911 0.9637 0.9641 0.994 1.6856 0.9807 0.9647 1.4123 1.3939 1.4153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 4 4 12 2 2 14 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 5 5 5 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 20 20 10 22 22 12 14 14 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 109.2218 105.9281 104.3093 104.1474 104.2098 96.6897 114.563 116.1566 113.7319 104.2938 100.0254 106.4618 105.4632 105.9411 104.6625 106.3034 102.1044 104.849 108.6798 98.7706 103.5555 111.4807 108.3689 111.2784 109.0438 107.1633 109.4717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 11 16 5 1 1 1 11 16 5 2 3 8 14 18 20 2 3 8 14 18 20 13 16 7 13 19 19 13 16 7 13 19 19 22 9 4 5 4 4 22 9 4 5 4 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.7396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.6473 181.827 175.5052 173.8184 175.0323 182.0764 176.0806 190.0577 178.3653 175.0945 185.046 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 4 4 12 12 3 3 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 13 13 13 13 16 16 16 16 19 19 19 19 22 22 22 22 22 22 13 13 13 13 19 19 19 19 10 22 10 22 14 15 14 15 17 18 17 18 18 21 18 21 23 24 25 23 24 25 2 15 2 15 20 21 20 21 100.9533 -36.2433 -146.0927 76.7106 -144.2662 -34.0611 -32.7214 77.4838 24.1487 132.8369 -87.7091 20.979 -163.6732 93.3454 90.57 -12.4114 -152.0751 -32.0657 88.3488 71.7206 -168.2701 -47.8556 50.634 -59.7479 158.5965 48.2146 -109.9846 -3.1903 -0.3692 106.4252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 799.3838011975 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 46 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00152 0.00297 0.00378 0.00592 0.00765 0.00824 0.01361 0.01801 0.01929 0.02063 0.02165 0.02497 0.02738 0.02829 0.03272 0.03470 0.03889 0.04260 0.04643 0.04864 0.05359 0.05939 0.06351 0.06475 0.06708 0.07456 0.07866 0.08115 0.08538 0.09625 0.09991 0.10372 0.11034 0.11854 0.12086 0.12222 0.12757 0.13394 0.14117 0.15215 0.16101 0.16655 0.17312 0.18989 0.24296 0.25613 0.26855 0.35268 0.38779 0.39953 0.41820 0.42779 0.43330 0.44946 0.48072 0.48999 0.50249 0.51943 0.53726 0.54569 0.54690 0.54825 0.54966 0.55103 0.57007 0.57530 1.94039 4.46255 -5.22314886e-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 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 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 1.94905 1.93647 1.91948 2.86798 2.93072 1.83970 1.82438 1.83719 3.50861 2.97057 1.82406 2.74557 1.82483 3.26272 1.87119 1.82585 1.82560 1.87316 3.28001 1.85056 1.84578 2.69841 2.65588 2.70153 1.90045 1.87510 1.84501 1.83138 1.92791 1.63120 2.01713 2.03212 1.97364 1.83305 1.82450 1.93188 1.85797 1.89070 1.84103 1.91468 1.72978 1.84448 1.98265 1.69678 1.80018 1.94642 1.89103 1.94411 1.90160 1.87048 1.90971 3.12592 3.03219 3.18553 3.11477 2.96547 2.92068 3.18750 3.05412 3.25097 3.04473 2.97082 3.24588 2.00247 -0.40810 -2.28102 1.59159 -2.43025 -0.45831 -0.43387 1.53808 0.23979 2.14976 -1.75456 0.15540 -2.58349 1.95455 1.85676 0.11162 -2.64562 -0.55281 1.54862 1.23986 -2.95051 -0.84908 0.63441 -1.36697 2.60624 0.60486 -1.93462 -0.08248 0.01183 1.86398 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00003 0.00006 0.00011 -0.00011 0.00001 -0.00001 -0.00001 -0.00011 -0.00017 -0.00000 0.00003 0.00001 0.00014 -0.00000 0.00001 0.00001 -0.00002 0.00013 -0.00000 -0.00003 -0.00001 -0.00002 0.00006 -0.00000 0.00001 -0.00008 0.00002 0.00001 -0.00009 0.00004 -0.00010 0.00001 -0.00000 -0.00002 -0.00011 0.00007 -0.00010 -0.00009 0.00006 0.00015 -0.00002 -0.00021 0.00014 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00003 -0.00011 0.00008 -0.00013 -0.00003 -0.00005 -0.00017 0.00004 -0.00007 -0.00001 -0.00005 0.00003 -0.00012 -0.00007 -0.00013 -0.00008 0.00024 0.00011 0.00011 -0.00002 0.00011 0.00015 0.00018 0.00022 -0.00023 -0.00034 -0.00021 -0.00032 0.00005 0.00008 0.00005 0.00010 0.00012 0.00009 -0.00042 -0.00026 -0.00051 -0.00035 -0.00026 -0.00021 -0.00014 -0.00009 -0.00004 0.00002 0.00000 0.00019 -0.00008 -0.00000 -0.00000 -0.00000 -0.00018 -0.00001 0.00000 0.00002 -0.00000 0.00021 -0.00001 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00000 0.00000 -0.00003 0.00000 -0.00004 -0.00000 0.00001 -0.00002 0.00036 0.00006 0.00004 -0.00009 -0.00002 -0.00002 -0.00016 -0.00012 -0.00005 -0.00010 -0.00002 0.00008 0.00001 -0.00001 -0.00025 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00007 -0.00001 0.00017 -0.00010 0.00003 -0.00002 -0.00002 0.00004 -0.00018 0.00010 -0.00000 -0.00013 -0.00003 -0.00017 -0.00008 0.00019 0.00010 0.00019 0.00010 0.00020 0.00022 0.00019 0.00021 0.00005 0.00004 0.00001 -0.00000 0.00011 0.00011 0.00014 0.00018 0.00017 0.00020 0.00022 0.00032 0.00011 0.00021 0.00003 -0.00001 0.00010 0.00006 -0.00007 0.00006 0.00007 0.00029 -0.00019 0.00001 -0.00001 -0.00001 -0.00028 -0.00018 -0.00000 0.00004 0.00001 0.00034 -0.00002 0.00001 0.00001 -0.00002 0.00019 0.00001 -0.00003 -0.00000 -0.00005 0.00006 -0.00004 0.00001 -0.00007 0.00001 0.00036 -0.00003 0.00008 -0.00019 -0.00002 -0.00002 -0.00018 -0.00023 0.00002 -0.00020 -0.00011 0.00014 0.00016 -0.00003 -0.00046 0.00016 0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00004 0.00007 0.00004 -0.00013 -0.00002 -0.00019 0.00001 -0.00002 -0.00019 0.00005 0.00003 -0.00025 -0.00010 -0.00031 -0.00016 0.00043 0.00021 0.00029 0.00007 0.00031 0.00037 0.00037 0.00043 -0.00018 -0.00030 -0.00020 -0.00032 0.00016 0.00018 0.00019 0.00027 0.00030 0.00030 -0.00020 0.00006 -0.00040 -0.00014 -0.00023 -0.00022 -0.00005 -0.00004 1.94898 1.93652 1.91955 2.86827 2.93053 1.83971 1.82437 1.83718 3.50833 2.97038 1.82405 2.74562 1.82484 3.26306 1.87117 1.82587 1.82561 1.87314 3.28020 1.85057 1.84575 2.69841 2.65583 2.70159 1.90041 1.87510 1.84494 1.83138 1.92827 1.63118 2.01721 2.03194 1.97363 1.83303 1.82432 1.93165 1.85799 1.89050 1.84092 1.91483 1.72994 1.84445 1.98219 1.69694 1.80021 1.94641 1.89105 1.94409 1.90161 1.87047 1.90971 3.12594 3.03215 3.18560 3.11481 2.96534 2.92066 3.18730 3.05413 3.25094 3.04454 2.97087 3.24591 2.00223 -0.40820 -2.28133 1.59143 -2.42983 -0.45809 -0.43358 1.53815 0.24010 2.15013 -1.75419 0.15583 -2.58367 1.95426 1.85655 0.11130 -2.64546 -0.55262 1.54881 1.24014 -2.95022 -0.84878 0.63421 -1.36691 2.60585 0.60472 -1.93485 -0.08269 0.01178 1.86394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000010 0.001287 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.528465e-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 1 1 1 2 3 4 5 5 5 7 7 7 11 11 13 13 16 16 18 19 19 22 22 22 2 3 8 13 16 11 6 9 20 8 10 22 12 14 14 15 17 18 19 20 21 23 24 25 1.0314 1.0247 1.0157 1.5177 1.5509 0.9735 0.9654 0.9722 1.8567 1.572 0.9652 1.4529 0.9657 1.7266 0.9902 0.9662 0.9661 0.9912 1.7357 0.9793 0.9767 1.4279 1.4054 1.4296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 4 4 12 2 2 14 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 5 5 5 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 20 20 10 22 22 12 14 14 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.8876 107.4351 105.7115 104.9302 110.461 93.461 115.5729 116.4322 113.0815 105.0261 104.5362 110.6884 106.4538 108.329 105.4835 109.7032 99.1089 105.681 113.5975 97.2183 103.1426 111.5216 108.3478 111.3893 108.9537 107.1703 109.4186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 1 11 16 5 1 1 1 11 16 2 3 8 14 18 20 2 3 8 14 18 13 16 7 13 19 19 13 16 7 13 19 22 9 4 5 4 4 22 9 4 5 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.1019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.7317 182.5175 178.4631 169.9088 167.3428 182.6301 174.988 186.2666 174.4504 170.2155 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 4 4 12 12 3 3 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 7 7 7 7 13 13 13 13 16 16 16 16 19 19 19 19 22 22 22 22 22 22 13 13 13 13 19 19 19 10 22 10 22 14 15 14 15 17 18 17 18 18 21 18 21 23 24 25 23 24 25 2 15 2 15 20 21 20 114.7332 -23.3823 -130.6931 91.1915 -139.2433 -26.2589 -24.8591 88.1252 13.7391 123.172 -100.529 8.9038 -148.0232 111.9877 106.3843 6.3951 -151.5829 -31.6735 88.7296 71.0388 -169.0519 -48.6487 36.3491 -78.3216 149.3268 34.6561 -110.8458 -4.7255 0.6778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0252765801 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1543,1.5453,1.1894;1.2486,.839,1.9453;1.8662,1.3597,.4576;-1.6179,-.6794,2.7478;.0721,-.9553,-3.7023;-.4131,-.6977,-4.4924;-.9525,.8674,-.1;.2671,1.3486,.7327;-.6155,-1.1087,-3.0429;-1.7696,1.3475,.0725;-1.2776,-.5308,3.641;-1.3576,-1.3881,4.0715;1.305,-.1752,3.0207;.3644,-.3181,3.2988;1.5609,-1.0002,2.5933;2.7423,1.1005,-.7165;2.9544,.1603,-.6936;2.1084,1.2003,-1.4756;.8833,1.4493,-2.6061;.666,.5911,-3.0281;.1489,1.5944,-1.9977;-1.1302,-.5718,-.2036;-1.7908,-.9265,-1.4005;.1276,-1.1722,-.1832;-1.909,-1.0716,.8672; 0.000000 1.038792 0.000000 1.037731 1.692860 0.000000 3.881111 3.341635 4.641331 0.000000 5.599394 6.041462 5.087534 6.673447 0.000000 6.306446 6.824020 5.825036 7.339755 0.962326 0.000000 2.561421 3.004846 2.915253 3.308365 4.165146 4.694022 0.000000 1.017049 1.641143 1.622647 3.424409 5.001493 5.652590 1.553202 0.000000 5.299867 5.670169 4.950306 5.892420 0.964910 1.520208 3.560787 4.590458 0.000000 3.136203 3.588223 3.656196 3.359790 4.789931 5.182794 0.963222 2.141041 4.131631 0.000000 4.029241 3.336696 4.857128 0.967401 7.478354 8.180966 4.007026 3.791659 6.741444 4.062569 0.000000 4.818875 4.034056 5.568144 1.523949 7.916021 8.643504 4.759573 4.612730 7.158481 4.862655 0.962655 0.000000 2.517254 1.479319 3.039790 2.978575 6.879458 7.724743 3.990267 2.938374 6.428584 4.523637 2.679688 3.108832 0.000000 2.923267 1.988095 3.625247 2.089003 7.036072 7.839100 3.832965 3.061367 6.465461 4.211523 1.690738 2.169734 0.991117 0.000000 2.935261 1.974877 3.197373 3.198722 6.469411 7.361794 4.130306 3.263804 6.042812 4.791476 3.061875 3.294501 0.963680 1.547425 0.000000 2.520359 3.063461 1.487686 5.846417 4.502371 5.239034 3.753137 2.878925 4.644075 4.587009 6.148876 6.777024 4.202392 4.877401 4.094298 0.000000 2.950337 3.214729 1.986924 5.783956 4.313251 5.148454 4.014494 3.266142 4.457948 4.930726 6.097249 6.610453 4.077934 4.782897 3.754004 0.964063 0.000000 2.851617 3.545752 1.954831 5.937611 3.708275 4.365935 3.372269 2.879032 3.899663 4.178166 6.375054 7.034473 4.770129 5.304843 4.658069 0.993980 1.551955 0.000000 3.806444 4.606695 3.218838 6.281044 2.764379 3.138187 3.160592 3.396705 2.996743 3.771362 6.900531 7.593684 5.871819 6.185538 5.787357 2.673646 3.099764 1.685558 0.000000 4.351575 5.013523 3.765795 6.339619 1.788523 2.229321 3.357020 3.856973 2.128835 4.014715 7.036567 7.643103 6.130506 6.398953 5.910415 3.148593 3.297197 2.204912 0.980668 0.000000 3.342284 4.162582 3.005470 5.550770 3.068007 3.434143 2.311440 2.743967 2.997267 2.833246 6.192459 6.928245 5.445383 5.635291 5.459201 2.934455 3.409939 2.065799 0.964658 1.528312 0.000000 3.411964 3.502418 3.625770 2.993357 3.719260 4.350138 1.453816 2.552813 2.935052 2.041701 3.847713 4.358360 4.059985 3.816434 3.904944 4.249172 4.178456 3.904645 3.729698 3.543451 3.089807 0.000000 4.635810 4.852738 4.696022 4.159175 2.961270 3.392693 2.368954 3.736461 2.027786 2.709415 5.082986 5.508508 5.449280 5.205581 5.214378 5.012477 4.919029 4.442070 3.774691 3.314802 3.236318 1.412309 0.000000 3.212983 3.135664 3.137511 3.446759 3.526194 4.368863 2.309504 2.685657 2.955354 3.164426 4.124392 4.511683 3.555993 3.593024 3.129389 3.505173 3.166509 3.349998 3.648849 3.390069 3.308635 1.393913 2.285236 0.000000 4.041747 3.844895 4.509004 1.942943 4.981772 5.576997 2.368544 3.257398 4.118642 2.550014 2.895741 3.266815 3.971224 3.413058 3.876234 5.372194 5.254152 5.175835 5.120106 4.956642 4.421514 1.415287 2.275378 2.293742 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:.9284,1.9422,.7661;1.7163,1.7777,.1094;.1311,2.3558,.2463;2.9674,-1.3181,.241;-3.6029,-.9187,-.8574;-4.345,-1.3169,-.3917;-.0442,-.3798,1.2387;.5978,1.0208,1.0419;-2.8558,-1.4904,-.6429;.1909,-.8155,2.0649;3.7998,-.827,.1995;4.2976,-1.2618,-.5004;2.8474,1.4723,-.7938;3.2468,.6357,-.4435;2.4528,1.2202,-1.6361;-1.1186,2.8107,-.4203;-1.0538,2.5272,-1.3394;-1.8006,2.2111,-.0162;-2.7895,1.1275,.8139;-3.119,.4548,.181;-2.1087,.6572,1.3098;-.0213,-1.2632,.0843;-1.1007,-2.1737,.1084;-.11,-.4832,-1.0676;1.1692,-2.0276,.0459; 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0.000000 1.031394 0.000000 1.024735 1.672758 0.000000 3.930477 3.410513 4.697895 0.000000 5.535668 5.893996 5.144941 6.250960 0.000000 6.337065 6.762452 5.952055 7.007008 0.965422 0.000000 2.583763 3.060552 2.971362 3.384875 4.020293 4.650847 0.000000 1.015745 1.650244 1.626512 3.479321 4.888444 5.644991 1.571956 0.000000 5.232117 5.543995 5.018502 5.479226 0.972199 1.536504 3.401966 4.471189 0.000000 3.151791 3.689199 3.659928 3.653261 4.619257 5.113376 0.965249 2.170873 3.946196 0.000000 4.097013 3.397302 4.901274 0.973528 7.029920 7.830712 4.110628 3.873493 6.311751 4.400084 0.000000 4.897698 4.126064 5.619682 1.538737 7.347372 8.151820 4.834999 4.684951 6.626813 5.174195 0.965659 0.000000 2.548375 1.517668 3.061399 3.090141 6.696513 7.615715 4.126187 3.000543 6.295267 4.753626 2.713585 3.213184 0.000000 2.970912 2.033493 3.644431 2.184607 6.710260 7.601873 3.953929 3.131088 6.182666 4.490811 1.726556 2.256442 0.990189 0.000000 3.008380 2.039394 3.253614 3.451817 6.395630 7.345196 4.426662 3.418456 6.069671 5.178492 3.153221 3.433174 0.966200 1.557187 0.000000 2.569619 3.110431 1.550868 5.977959 4.744445 5.498252 3.875841 2.940693 4.918033 4.617017 6.245725 6.870796 4.288500 4.947151 4.200981 0.000000 3.056407 3.319510 2.085362 6.059384 4.684205 5.499614 4.326981 3.442756 4.924660 5.169103 6.285289 6.797312 4.215738 4.913944 3.914902 0.966067 0.000000 2.849062 3.507073 1.968367 5.938999 3.898622 4.594324 3.411656 2.874323 4.103512 4.134129 6.354100 6.980276 4.754964 5.263223 4.672216 0.991233 1.559959 0.000000 3.650374 4.397231 3.135360 5.963973 2.816881 3.304915 2.858168 3.169079 2.958325 3.394718 6.602114 7.231257 5.675303 5.922423 5.663000 2.708025 3.192222 1.735706 0.000000 4.267412 4.868994 3.763920 6.055540 1.856679 2.373286 3.167018 3.718469 2.147176 3.765309 6.752054 7.278107 5.988356 6.169040 5.852156 3.269710 3.506170 2.309218 0.979273 0.000000 3.084484 3.824793 2.829129 5.109836 3.044798 3.600010 1.895466 2.410796 2.863963 2.428213 5.777749 6.445389 5.105100 5.238681 5.200533 2.919176 3.451940 2.095889 0.976746 1.532312 0.000000 3.469045 3.572038 3.809243 2.798798 3.614351 4.298812 1.452894 2.572010 2.812220 2.035240 3.668333 4.156972 4.186885 3.815432 4.279477 4.598869 4.775297 4.131901 3.555072 3.466075 2.742690 0.000000 4.697428 4.914273 4.868320 3.991687 2.842968 3.304897 2.381613 3.768107 1.889962 2.708005 4.919577 5.281061 5.560909 5.197976 5.550078 5.341323 5.492646 4.665807 3.625808 3.242846 2.996113 1.427938 0.000000 3.293562 3.147303 3.420251 2.958728 3.479630 4.353096 2.317690 2.701670 2.903657 3.172349 3.613356 3.946580 3.519868 3.317293 3.324272 4.041108 3.950388 3.733974 3.636243 3.444468 3.058280 1.405433 2.306063 0.000000 4.112328 3.992218 4.709786 1.827633 4.901725 5.525752 2.381097 3.289457 4.021501 2.556105 2.799118 3.222197 4.247822 3.577251 4.474977 5.752337 5.919720 5.411863 4.932666 4.888407 4.058583 1.429588 2.299566 2.314074 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:.8801,1.9737,.8299;1.6505,1.8322,.1588;.1238,2.4845,.3638;2.7634,-1.3902,.0646;-3.3557,-.9906,-1.1486;-4.1771,-1.4318,-.898;-.2145,-.3248,1.2706;.4982,1.0591,1.0521;-2.6499,-1.5414,-.7696;-.1465,-.6926,2.1605;3.6004,-.9344,-.1338;3.9747,-1.4135,-.884;2.8161,1.5817,-.7802;3.1259,.6582,-.6026;2.4797,1.5712,-1.686;-1.1538,3.1146,-.2494;-1.0896,3.1084,-1.2133;-1.8052,2.4036,-.0197;-2.6468,1.0474,.6622;-3.0104,.4339,-.0089;-1.8621,.5713,.9963;-.0298,-1.3192,.2276;-1.1419,-2.2116,.1517;.1042,-.6513,-1.0017;1.134,-2.1146,.4657; 0.7620846 0.5561545 0.3760825 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= 2.09D-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 8.40909492e-01 -2.25297170e-01 -1.38093076e-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 0.000289408 0.001316977 0.000758789 0.000654176 0.001952790 -0.002142477 -0.001782265 0.000525457 0.002384643 -0.001429310 -0.000550842 -0.005460979 0.003845317 -0.000257254 -0.000513939 -0.001108203 0.000538673 -0.003822766 0.001894851 0.003305173 -0.001453269 -0.000347493 -0.001079341 -0.000882999 -0.003974513 -0.000984196 0.005507362 -0.001453514 -0.000822173 -0.000051954 0.000010121 0.002490178 0.001294454 -0.000535576 -0.002785680 0.002573765 0.000774423 0.000716667 0.002221893 -0.000270816 0.000032724 0.000565604 0.001693644 -0.002743081 -0.000966353 0.002165298 0.000895606 -0.001083703 0.001509596 -0.002379221 0.000217325 0.000045349 0.000288007 -0.000568173 0.002329247 0.001834573 -0.001768358 -0.000202403 -0.001413074 -0.001316245 -0.003560093 0.000078056 0.004194542 -0.000972604 0.008048541 0.001001044 -0.003531479 -0.002365328 -0.009633166 0.008965688 -0.003726596 0.000069907 -0.005008848 -0.002916638 0.008875053 0.009633166 0.002916464 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.072888115293 -860.072888563606 -0.000000448313 -860.072888565239 -0.000000001633 -860.072888568235 -0.000000002996 -860.072888568372 -0.000000000137 -860.072888568 5 8.572713726997e+02 -3.635269689156e+03 1.120075069372e+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) PT19481.900S Tue Apr 25 14:24:04 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 -0.772274 0.560202 0.526229 0.349879 -0.671610 0.321415 -0.812698 0.475769 0.339297 0.335052 -0.677114 0.323729 -0.739443 0.459859 0.314394 -0.705710 0.307916 0.433323 -0.722611 0.416055 0.323023 0.953428 -0.452043 -0.431412 -0.454658 -0.00000 -24.64750 -24.64491 -24.64127 -19.17580 -19.13699 -19.13488 -19.13375 -19.13126 -19.13045 -19.11776 -6.85793 -1.19946 -1.15650 -1.15444 -1.08057 -1.03018 -1.02436 -1.01941 -1.01679 -1.01434 -0.99948 -0.57961 -0.57727 -0.57321 -0.54836 -0.54383 -0.54139 -0.53760 -0.52662 -0.51963 -0.50370 -0.49611 -0.44654 -0.42835 -0.42365 -0.41914 -0.41632 -0.41143 -0.40757 -0.40420 -0.39505 -0.38508 -0.38464 -0.37122 -0.36525 -0.33986 -0.33640 -0.33064 -0.33017 -0.32622 -0.31854 -0.00610 0.01710 0.02401 0.02955 0.06457 0.07000 0.08229 0.09822 0.10012 0.10907 0.11965 0.13012 0.13459 0.14260 0.14354 0.15200 0.15565 0.15586 0.16993 0.17486 0.17691 0.18487 0.18706 0.19249 0.20196 0.20890 0.21261 0.22235 0.22960 0.23193 0.23960 0.24554 0.25331 0.25871 0.26119 0.26733 0.27069 0.27649 0.28178 0.28697 0.28880 0.29598 0.30171 0.30756 0.31630 0.32265 0.32973 0.34065 0.35068 0.36310 0.37013 0.37457 0.38365 0.40097 0.41644 0.44863 0.45643 0.47454 0.48167 0.48651 0.50131 0.51229 0.51568 0.52428 0.52683 0.53087 0.54392 0.56082 0.57190 0.58174 0.59682 0.60044 0.61441 0.62579 0.62715 0.65023 0.66110 0.67923 0.69499 0.76775 0.93328 0.94316 0.94768 0.95915 0.96776 0.97522 0.97755 0.99447 1.00362 1.00521 1.01076 1.01487 1.03093 1.03660 1.06936 1.07601 1.08572 1.09423 1.11373 1.11829 1.13803 1.15437 1.18082 1.19195 1.22781 1.22912 1.25972 1.27049 1.27570 1.30398 1.31576 1.33220 1.33883 1.34159 1.35067 1.36372 1.36547 1.37478 1.37734 1.38621 1.40171 1.41810 1.42613 1.44065 1.44338 1.46018 1.46633 1.48178 1.50150 1.50459 1.54169 1.54547 1.55953 1.57739 1.58830 1.59841 1.63264 1.64129 1.64873 1.66222 1.67127 1.70306 1.71522 1.74125 1.74844 1.79253 1.80604 1.84625 1.88258 1.92237 2.00413 2.01007 2.01587 2.03070 2.04069 2.07452 2.10812 2.11820 2.20640 2.21511 2.24945 2.27454 2.28646 2.31477 2.35266 2.36528 2.38691 2.42023 2.43215 2.49804 2.57483 2.58859 2.63233 2.64490 2.66304 2.68687 2.70968 2.71619 2.74518 2.74983 2.78232 2.79397 2.81617 2.88277 3.07978 3.09141 3.09763 3.10221 3.11229 3.12345 3.13736 3.14472 3.14829 3.16558 3.17910 3.19230 3.21262 3.28232 3.28930 3.29905 3.31772 3.32076 3.33085 3.36571 3.51193 3.51978 3.67041 3.68339 3.69071 3.70866 3.72949 3.78226 3.80273 3.81725 3.82077 3.83398 3.85283 3.86789 3.87864 3.88246 3.89100 3.90005 3.90672 3.91648 3.91690 3.94961 3.96058 3.97269 4.09434 4.22053 4.24283 4.36131 4.64211 4.66242 4.96134 4.98486 5.00057 5.00506 5.03830 5.08263 5.16438 5.31802 5.35835 5.37100 5.38945 5.39941 5.46580 5.55594 5.63112 5.63703 5.64633 5.65687 5.71896 5.74113 5.76647 6.32465 6.33956 6.38288 6.40389 6.43470 6.47073 6.49512 6.58657 6.67945 14.54781 49.87198 49.87702 49.88256 49.89873 49.92291 49.93473 49.97189 66.82564 66.84872 66.85803 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 -0.727600 0.554044 0.517250 0.336696 -0.684841 0.322861 -0.824256 0.489391 0.337664 0.346031 -0.688687 0.324605 -0.734102 0.449579 0.315268 -0.714627 0.317036 0.424414 -0.763859 0.397788 0.369170 0.940225 -0.440297 -0.432141 -0.431613 -0.00000 5.85652647e-01 4.42275768e-01 -6.64766482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4886 1.1242 -1.6897 2.5169 -68.3553 -78.3154 -61.3108 3.7961 -8.6760 -8.4873 0.9718 -8.9883 8.0164 3.7961 -8.6760 -8.4873 -38.2138 -16.9749 6.8686 2.3822 -66.6080 -45.2972 25.1867 5.7842 -32.2467 15.6952 -1684.1197 -1384.3339 -255.7689 56.2957 -84.3320 31.4474 -49.7525 -48.1541 -54.0986 -497.8411 -361.6285 -218.4849 25.9327 4.4006 -8.1407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0728886 7.953E-9 1.244E-5 -0.2909432,-1.0640463,1.3549895,-8.5091868,4.767913,-5.7510866 C01 [X(B1F3H14O7)] 0.6166835 -0.432843 0.6425417 -0.000003535 0.000005923 0.000027024 -0.000006056 0.000013119 -0.000021354 0.000010259 0.000004394 -0.000016594 0.000004918 -0.000004819 -0.000005264 0.000007566 0.000017682 -0.000008057 0.000003253 -0.000011980 0.000006548 0.000013382 0.000023498 -0.000002607 -0.000017336 -0.000010249 -0.000010720 0.000016125 0.000003416 -0.000011344 -0.000003871 -0.000005602 0.000000522 -0.000017772 0.000001985 0.000006137 0.000003445 -0.000004348 -0.000006342 0.000003242 0.000005232 0.000022189 -0.000008286 -0.000014195 -0.000007410 -0.000005636 -0.000000800 -0.000000581 -0.000006095 -0.000001637 0.000028229 0.000003909 0.000003439 -0.000006851 0.000003548 -0.000000205 0.000005655 -0.000024393 0.000005801 0.000002450 0.000016418 -0.000010621 0.000008594 0.000009161 0.000005772 -0.000006726 0.000017521 -0.000044678 0.000017587 0.000002943 -0.000002330 -0.000001832 -0.000023623 0.000020497 -0.000005654 0.000000912 0.000000706 -0.000013602 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:1.1765,1.5916,1.1632;1.2576,.8786,1.904;1.9355,1.4564,.4881;-1.6835,-.7272,2.5388;.0047,-1.2188,-3.4597;-.3927,-1.1388,-4.3359;-.9098,1.0252,-.2518;.3182,1.4044,.6533;-.7435,-1.1758,-2.8405;-1.6469,1.6483,-.2365;-1.2988,-.7552,3.4327;-1.4286,-1.6639,3.7327;1.3137,-.1486,3.0198;.379,-.4259,3.193;1.7589,-.9377,2.6842;2.9334,1.2787,-.6857;3.3574,.4128,-.6244;2.2858,1.2076,-1.4328;.8884,1.2623,-2.4608;.6989,.4132,-2.9103;.2162,1.2936,-1.7528;-1.3366,-.363,-.2144;-1.9463,-.757,-1.4441;-.2066,-1.1673,.0131;-2.2952,-.586,.8224; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-BF3/ CONF66 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:1.1765,1.5917,1.1632;1.2576,.8786,1.904;1.9355,1.4564,.4881;-1.6835,-.7272,2.5388;.0047,-1.2188,-3.4597;-.3927,-1.1388,-4.3359;-.9098,1.0252,-.2518;.3182,1.4044,.6533;-.7435,-1.1758,-2.8405;-1.6469,1.6483,-.2365;-1.2988,-.7552,3.4327;-1.4286,-1.6639,3.7327;1.3137,-.1486,3.0198;.379,-.4259,3.193;1.7589,-.9377,2.6842;2.9334,1.2787,-.6857;3.3574,.4128,-.6244;2.2858,1.2076,-1.4328;.8884,1.2623,-2.4608;.6989,.4132,-2.9104;.2162,1.2936,-1.7528;-1.3366,-.363,-.2144;-1.9463,-.757,-1.4441;-.2066,-1.1673,.0131;-2.2952,-.586,.8224; Optimization 7H2O-BF3/ CONF66 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/CONF66/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 1 1 1 2 3 4 5 5 5 7 7 7 11 11 13 13 16 16 18 19 19 22 22 22 2 3 8 13 16 11 6 9 20 8 10 22 12 14 14 15 17 18 19 20 21 23 24 25 1.0314 1.0247 1.0157 1.5177 1.5509 0.9735 0.9654 0.9722 1.8567 1.572 0.9652 1.4529 0.9657 1.7266 0.9902 0.9662 0.9661 0.9912 1.7357 0.9793 0.9767 1.4279 1.4054 1.4296 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 4 4 12 2 2 14 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 5 5 5 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 20 20 10 22 22 12 14 14 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 108.8876 107.4351 105.7115 104.9302 110.461 93.461 115.5729 116.4322 113.0815 105.0261 104.5362 110.6884 106.4538 108.329 105.4835 109.7032 99.1089 105.681 113.5975 97.2183 103.1426 111.5216 108.3478 111.3893 108.9537 107.1703 109.4186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 1 11 16 5 1 1 1 11 16 5 2 3 8 14 18 20 2 3 8 14 18 20 13 16 7 13 19 19 13 16 7 13 19 19 22 9 4 5 4 4 22 9 4 5 4 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.1019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.7317 182.5175 178.4631 169.9088 167.3428 182.6301 174.988 186.2666 174.4504 170.2155 185.9751 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 4 4 12 12 3 3 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 16 16 16 16 7 7 7 7 13 13 13 13 16 16 16 16 19 19 19 19 22 22 22 22 22 22 13 13 13 13 19 19 19 19 10 22 10 22 14 15 14 15 17 18 17 18 18 21 18 21 23 24 25 23 24 25 2 15 2 15 20 21 20 21 114.7332 -23.3823 -130.6931 91.1915 -139.2433 -26.2589 -24.8591 88.1252 13.7391 123.172 -100.529 8.9038 -148.0232 111.9877 106.3843 6.3951 -151.5829 -31.6735 88.7296 71.0388 -169.0519 -48.6487 36.3491 -78.3216 149.3268 34.6561 -110.8458 -4.7255 0.6778 106.798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00084 0.00180 0.00229 0.00346 0.00561 0.00624 0.00665 0.00819 0.00962 0.00997 0.01114 0.01147 0.01245 0.01360 0.01416 0.01512 0.01713 0.01741 0.01885 0.02240 0.02366 0.02580 0.02635 0.02754 0.02859 0.03122 0.03299 0.03530 0.03866 0.04624 0.05544 0.05729 0.06259 0.06748 0.06928 0.07343 0.07801 0.08086 0.08782 0.09364 0.10567 0.12092 0.13770 0.14191 0.17305 0.18711 0.19832 0.26586 0.27537 0.33914 0.34573 0.36038 0.38224 0.39599 0.40301 0.44588 0.45959 0.46260 0.48177 0.48366 0.49018 0.52367 0.52410 0.52469 0.52571 0.52611 1.67758 4.02415 Angle between quadratic step and forces= 75.41 degrees. 1 2 3 0.00236015 0.00000669 0.00000000 0.00000299 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 1.94905 1.93647 1.91948 2.86798 2.93072 1.83970 1.82438 1.83719 3.50861 2.97057 1.82406 2.74557 1.82483 3.26272 1.87119 1.82585 1.82560 1.87316 3.28001 1.85056 1.84578 2.69841 2.65588 2.70153 1.90045 1.87510 1.84501 1.83138 1.92791 1.63120 2.01713 2.03212 1.97364 1.83305 1.82450 1.93188 1.85797 1.89070 1.84103 1.91468 1.72978 1.84448 1.98265 1.69678 1.80018 1.94642 1.89103 1.94411 1.90160 1.87048 1.90971 3.12592 3.03219 3.18553 3.11477 2.96547 2.92068 3.18750 3.05412 3.25097 3.04473 2.97082 3.24588 2.00247 -0.40810 -2.28102 1.59159 -2.43025 -0.45831 -0.43387 1.53808 0.23979 2.14976 -1.75456 0.15540 -2.58349 1.95455 1.85676 0.11162 -2.64562 -0.55281 1.54862 1.23986 -2.95051 -0.84908 0.63441 -1.36697 2.60624 0.60486 -1.93462 -0.08248 0.01183 1.86398 -0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00021 0.00018 0.00137 -0.00084 0.00000 -0.00002 -0.00003 -0.00089 -0.00075 -0.00000 0.00016 0.00001 0.00054 -0.00002 0.00001 0.00002 0.00004 0.00020 0.00003 -0.00004 -0.00000 -0.00015 -0.00006 -0.00025 -0.00003 -0.00023 0.00002 0.00335 0.00007 -0.00001 -0.00038 -0.00006 -0.00009 -0.00051 -0.00126 0.00009 -0.00038 -0.00014 0.00023 -0.00010 -0.00026 -0.00243 -0.00027 0.00009 -0.00006 0.00002 -0.00006 0.00000 0.00002 0.00009 0.00013 -0.00001 0.00018 0.00036 -0.00003 -0.00004 -0.00022 0.00012 0.00024 0.00038 0.00112 -0.00056 -0.00205 -0.00154 -0.00248 -0.00196 0.00264 0.00238 0.00221 0.00195 0.00346 0.00313 0.00372 0.00338 -0.00007 0.00058 -0.00046 0.00018 0.00070 0.00068 0.00076 0.00125 0.00123 0.00131 -0.00221 -0.00191 -0.00316 -0.00286 -0.00167 -0.00218 -0.00157 -0.00208 -0.00034 0.00021 0.00018 0.00137 -0.00084 0.00000 -0.00002 -0.00003 -0.00089 -0.00075 -0.00000 0.00016 0.00001 0.00054 -0.00002 0.00001 0.00002 0.00004 0.00020 0.00003 -0.00004 -0.00000 -0.00015 -0.00006 -0.00025 -0.00003 -0.00023 0.00002 0.00335 0.00007 -0.00001 -0.00038 -0.00006 -0.00009 -0.00051 -0.00126 0.00009 -0.00038 -0.00014 0.00023 -0.00010 -0.00026 -0.00243 -0.00027 0.00009 -0.00006 0.00002 -0.00006 0.00000 0.00002 0.00009 0.00013 -0.00001 0.00018 0.00036 -0.00003 -0.00004 -0.00022 0.00012 0.00024 0.00038 0.00112 -0.00056 -0.00205 -0.00154 -0.00248 -0.00196 0.00264 0.00238 0.00221 0.00195 0.00346 0.00313 0.00372 0.00338 -0.00006 0.00058 -0.00046 0.00018 0.00070 0.00068 0.00076 0.00125 0.00123 0.00131 -0.00221 -0.00191 -0.00316 -0.00285 -0.00167 -0.00218 -0.00157 -0.00208 1.94871 1.93668 1.91966 2.86935 2.92988 1.83970 1.82436 1.83716 3.50773 2.96981 1.82406 2.74573 1.82484 3.26325 1.87116 1.82586 1.82562 1.87320 3.28021 1.85058 1.84574 2.69841 2.65574 2.70147 1.90020 1.87507 1.84479 1.83140 1.93125 1.63127 2.01711 2.03174 1.97358 1.83296 1.82399 1.93062 1.85806 1.89032 1.84089 1.91491 1.72967 1.84422 1.98022 1.69651 1.80027 1.94636 1.89104 1.94405 1.90160 1.87050 1.90980 3.12605 3.03218 3.18571 3.11513 2.96544 2.92064 3.18727 3.05423 3.25120 3.04512 2.97194 3.24531 2.00042 -0.40963 -2.28350 1.58963 -2.42761 -0.45592 -0.43166 1.54003 0.24325 2.15288 -1.75085 0.15878 -2.58356 1.95513 1.85629 0.11180 -2.64491 -0.55213 1.54939 1.24111 -2.94928 -0.84777 0.63220 -1.36887 2.60308 0.60201 -1.93629 -0.08465 0.01026 1.86189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000010 0.010399 0.002361 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.489191e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 797.8642954532 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) -0.0251800209 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.031394 0.000000 1.024735 1.672758 0.000000 3.930477 3.410513 4.697895 0.000000 5.535668 5.893996 5.144941 6.250960 0.000000 6.337065 6.762452 5.952055 7.007008 0.965422 0.000000 2.583763 3.060552 2.971362 3.384875 4.020293 4.650847 0.000000 1.015745 1.650244 1.626512 3.479321 4.888444 5.644991 1.571956 0.000000 5.232117 5.543995 5.018502 5.479226 0.972199 1.536504 3.401966 4.471189 0.000000 3.151791 3.689199 3.659928 3.653261 4.619257 5.113376 0.965249 2.170873 3.946196 0.000000 4.097013 3.397302 4.901274 0.973528 7.029920 7.830712 4.110628 3.873493 6.311751 4.400084 0.000000 4.897698 4.126064 5.619682 1.538737 7.347372 8.151820 4.834999 4.684951 6.626813 5.174195 0.965659 0.000000 2.548375 1.517668 3.061399 3.090141 6.696513 7.615715 4.126187 3.000543 6.295267 4.753626 2.713585 3.213184 0.000000 2.970912 2.033493 3.644431 2.184607 6.710260 7.601873 3.953929 3.131088 6.182666 4.490811 1.726556 2.256442 0.990189 0.000000 3.008380 2.039394 3.253614 3.451817 6.395630 7.345196 4.426662 3.418456 6.069671 5.178492 3.153221 3.433174 0.966200 1.557187 0.000000 2.569619 3.110431 1.550868 5.977959 4.744445 5.498252 3.875841 2.940693 4.918033 4.617017 6.245725 6.870796 4.288500 4.947151 4.200981 0.000000 3.056407 3.319510 2.085362 6.059384 4.684205 5.499614 4.326981 3.442756 4.924660 5.169103 6.285289 6.797312 4.215738 4.913944 3.914902 0.966067 0.000000 2.849062 3.507073 1.968367 5.938999 3.898622 4.594324 3.411656 2.874323 4.103512 4.134129 6.354100 6.980276 4.754964 5.263223 4.672216 0.991233 1.559959 0.000000 3.650374 4.397231 3.135360 5.963973 2.816881 3.304915 2.858168 3.169079 2.958325 3.394718 6.602114 7.231257 5.675303 5.922423 5.663000 2.708025 3.192222 1.735706 0.000000 4.267412 4.868994 3.763920 6.055540 1.856679 2.373286 3.167018 3.718469 2.147176 3.765309 6.752054 7.278107 5.988356 6.169040 5.852156 3.269710 3.506170 2.309218 0.979273 0.000000 3.084484 3.824793 2.829129 5.109836 3.044798 3.600010 1.895466 2.410796 2.863963 2.428213 5.777749 6.445389 5.105100 5.238681 5.200533 2.919176 3.451940 2.095889 0.976746 1.532312 0.000000 3.469045 3.572038 3.809243 2.798798 3.614351 4.298812 1.452894 2.572010 2.812220 2.035240 3.668333 4.156972 4.186885 3.815432 4.279477 4.598869 4.775297 4.131901 3.555072 3.466075 2.742690 0.000000 4.697428 4.914273 4.868320 3.991687 2.842968 3.304897 2.381613 3.768107 1.889962 2.708005 4.919577 5.281061 5.560909 5.197976 5.550078 5.341323 5.492646 4.665807 3.625808 3.242846 2.996113 1.427938 0.000000 3.293562 3.147303 3.420251 2.958728 3.479630 4.353096 2.317690 2.701670 2.903657 3.172349 3.613356 3.946580 3.519868 3.317293 3.324272 4.041108 3.950388 3.733974 3.636243 3.444468 3.058280 1.405433 2.306063 0.000000 4.112328 3.992218 4.709786 1.827633 4.901725 5.525752 2.381097 3.289457 4.021501 2.556105 2.799118 3.222197 4.247822 3.577251 4.474977 5.752337 5.919720 5.411863 4.932666 4.888407 4.058583 1.429588 2.299566 2.314074 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:.8801,1.9737,.8299;1.6505,1.8322,.1588;.1238,2.4845,.3638;2.7634,-1.3902,.0646;-3.3557,-.9906,-1.1486;-4.1771,-1.4318,-.898;-.2145,-.3248,1.2706;.4982,1.0591,1.0521;-2.6499,-1.5414,-.7696;-.1465,-.6926,2.1605;3.6004,-.9344,-.1338;3.9747,-1.4135,-.884;2.8161,1.5817,-.7802;3.1259,.6582,-.6026;2.4797,1.5712,-1.686;-1.1538,3.1146,-.2494;-1.0896,3.1084,-1.2133;-1.8052,2.4036,-.0197;-2.6468,1.0474,.6622;-3.0104,.4339,-.0089;-1.8621,.5713,.9963;-.0298,-1.3192,.2276;-1.1419,-2.2116,.1517;.1042,-.6513,-1.0017;1.134,-2.1146,.4657; 0.7620846 0.5561545 0.3760825 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= 2.09D-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 -860.072888568396 -860.072888568 1 8.572713824160e+02 -3.635269694047e+03 1.120075064547e+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= 3.51D+01 1.22D+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= 1.92D+00 1.43D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.92D-02 1.72D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 7.88D-05 7.82D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.26D-07 4.39D-05. 50 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.76D-10 1.57D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.58D-13 4.37D-08. 3 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.92D-16 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.710 -0.669 93.825 -0.530 -2.607 89.073 90.242 -0.354 87.886 -0.149 -2.982 85.495 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4182.300S Tue Apr 25 14:32:50 2023 -24.64750 -24.64491 -24.64127 -19.17580 -19.13699 -19.13488 -19.13375 -19.13126 -19.13045 -19.11776 -6.85793 -1.19946 -1.15650 -1.15444 -1.08057 -1.03018 -1.02436 -1.01941 -1.01679 -1.01434 -0.99948 -0.57961 -0.57727 -0.57321 -0.54836 -0.54383 -0.54139 -0.53760 -0.52662 -0.51963 -0.50371 -0.49611 -0.44654 -0.42835 -0.42365 -0.41914 -0.41632 -0.41143 -0.40757 -0.40420 -0.39505 -0.38508 -0.38464 -0.37122 -0.36525 -0.33986 -0.33640 -0.33064 -0.33017 -0.32622 -0.31854 -0.00610 0.01710 0.02401 0.02955 0.06457 0.07000 0.08229 0.09822 0.10012 0.10907 0.11965 0.13012 0.13459 0.14260 0.14354 0.15200 0.15565 0.15586 0.16993 0.17486 0.17691 0.18487 0.18706 0.19249 0.20196 0.20890 0.21261 0.22235 0.22960 0.23193 0.23960 0.24554 0.25331 0.25871 0.26119 0.26733 0.27069 0.27649 0.28178 0.28697 0.28880 0.29598 0.30171 0.30756 0.31630 0.32265 0.32973 0.34065 0.35068 0.36310 0.37013 0.37457 0.38365 0.40097 0.41644 0.44863 0.45643 0.47454 0.48167 0.48651 0.50131 0.51229 0.51568 0.52428 0.52683 0.53087 0.54392 0.56082 0.57190 0.58174 0.59682 0.60044 0.61441 0.62579 0.62715 0.65023 0.66110 0.67923 0.69499 0.76775 0.93328 0.94316 0.94768 0.95915 0.96776 0.97522 0.97755 0.99447 1.00362 1.00521 1.01076 1.01487 1.03093 1.03660 1.06936 1.07601 1.08572 1.09423 1.11373 1.11829 1.13803 1.15437 1.18082 1.19195 1.22781 1.22912 1.25972 1.27049 1.27570 1.30398 1.31576 1.33220 1.33883 1.34159 1.35067 1.36372 1.36547 1.37478 1.37734 1.38621 1.40171 1.41810 1.42613 1.44065 1.44338 1.46018 1.46633 1.48178 1.50150 1.50459 1.54169 1.54547 1.55953 1.57739 1.58830 1.59841 1.63264 1.64129 1.64873 1.66222 1.67127 1.70306 1.71522 1.74125 1.74844 1.79253 1.80604 1.84625 1.88258 1.92237 2.00413 2.01007 2.01587 2.03070 2.04069 2.07452 2.10812 2.11820 2.20640 2.21511 2.24945 2.27454 2.28646 2.31477 2.35266 2.36528 2.38691 2.42023 2.43215 2.49804 2.57483 2.58859 2.63233 2.64490 2.66304 2.68687 2.70968 2.71619 2.74518 2.74983 2.78232 2.79397 2.81617 2.88277 3.07978 3.09142 3.09763 3.10221 3.11229 3.12345 3.13736 3.14472 3.14829 3.16558 3.17910 3.19230 3.21262 3.28232 3.28930 3.29905 3.31772 3.32076 3.33085 3.36571 3.51193 3.51979 3.67041 3.68339 3.69071 3.70866 3.72949 3.78226 3.80273 3.81725 3.82077 3.83398 3.85283 3.86789 3.87864 3.88246 3.89100 3.90005 3.90672 3.91648 3.91690 3.94961 3.96058 3.97269 4.09434 4.22053 4.24283 4.36131 4.64211 4.66242 4.96134 4.98486 5.00057 5.00506 5.03830 5.08263 5.16438 5.31802 5.35835 5.37100 5.38945 5.39942 5.46580 5.55594 5.63112 5.63703 5.64633 5.65687 5.71896 5.74113 5.76647 6.32465 6.33955 6.38288 6.40389 6.43470 6.47073 6.49512 6.58657 6.67945 14.54781 49.87198 49.87702 49.88256 49.89873 49.92291 49.93473 49.97189 66.82564 66.84872 66.85803 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 -0.727601 0.554045 0.517250 0.336696 -0.684841 0.322861 -0.824255 0.489391 0.337665 0.346031 -0.688686 0.324605 -0.734102 0.449579 0.315267 -0.714626 0.317036 0.424413 -0.763860 0.397788 0.369171 0.940225 -0.440298 -0.432141 -0.431613 -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 0.833085 -0.024315 -0.478225 -0.027385 0.030745 0.026823 0.003099 0.940225 -0.440298 -0.432141 -0.431613 -0.00000 5.85654520e-01 4.42276650e-01 -6.64766131e-01 9.67102986e+01 -6.68780762e-01 9.38254845e+01 -5.30288461e-01 -2.60718034e+00 8.90729671e+01 -12.7029 0.0008 0.0010 0.0015 9.2091 12.7126 26.4849 34.7710 42.2651 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 25.2677 34.3953 42.1813 54.3965 60.6985 73.9788 78.8256 91.2135 120.5250 135.5282 159.2368 171.3056 181.5703 213.4577 224.9774 235.5051 249.9627 254.0789 288.4631 302.6686 305.5813 312.8011 340.6374 354.8779 369.7401 392.0176 397.1048 463.4466 485.2346 491.4641 500.9488 510.8444 521.9338 564.8692 590.7460 627.2324 685.5993 742.9731 776.8873 819.7902 904.3611 919.3190 925.9019 952.3297 998.3816 1005.7986 1145.5779 1329.6433 1603.7243 1610.9499 1631.9504 1637.6674 1666.4985 1739.1099 1759.2433 2487.9552 2652.5741 2872.2118 3274.2231 3295.7657 3522.6689 3584.2093 3654.0952 3678.4778 3816.3321 3817.9965 3822.9666 3825.8136 3831.7458 5.8184 4.9287 5.2612 10.8135 7.5189 5.7359 9.0892 7.0845 6.6100 6.0510 6.4693 7.9214 6.2972 1.1350 5.6166 4.9706 1.1068 5.5934 4.3542 1.3917 1.3506 4.2783 1.1738 1.1161 8.7122 1.2407 1.8730 1.1622 1.2451 4.0164 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1765,1.5916,1.1632;1.2576,.8786,1.904;1.9355,1.4564,.4881;-1.6835,-.7272,2.5388;.0047,-1.2188,-3.4597;-.3927,-1.1388,-4.3359;-.9098,1.0252,-.2518;.3182,1.4044,.6533;-.7435,-1.1758,-2.8405;-1.6469,1.6483,-.2365;-1.2988,-.7552,3.4327;-1.4286,-1.6639,3.7327;1.3137,-.1486,3.0198;.379,-.4259,3.193;1.7589,-.9377,2.6842;2.9334,1.2787,-.6857;3.3574,.4128,-.6244;2.2858,1.2076,-1.4328;.8884,1.2623,-2.4608;.6989,.4132,-2.9103;.2162,1.2936,-1.7528;-1.3366,-.363,-.2144;-1.9463,-.757,-1.4441;-.2066,-1.1673,.0131;-2.2952,-.586,.8224; 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:1.1765,1.5917,1.1632;1.2576,.8786,1.904;1.9355,1.4564,.4881;-1.6835,-.7272,2.5388;.0047,-1.2188,-3.4597;-.3927,-1.1388,-4.3359;-.9098,1.0252,-.2518;.3182,1.4044,.6533;-.7435,-1.1758,-2.8405;-1.6469,1.6483,-.2365;-1.2988,-.7552,3.4327;-1.4286,-1.6639,3.7327;1.3137,-.1486,3.0198;.379,-.4259,3.193;1.7589,-.9377,2.6842;2.9334,1.2787,-.6857;3.3574,.4128,-.6244;2.2858,1.2076,-1.4328;.8884,1.2623,-2.4608;.6989,.4132,-2.9104;.2162,1.2936,-1.7528;-1.3366,-.363,-.2144;-1.9463,-.757,-1.4441;-.2066,-1.1673,.0131;-2.2952,-.586,.8224; 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/ CONF66 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 51 797.8642954532 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) -0.0251800209 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031394 0.000000 1.024735 1.672758 0.000000 3.930477 3.410513 4.697895 0.000000 5.535668 5.893996 5.144941 6.250960 0.000000 6.337065 6.762452 5.952055 7.007008 0.965422 0.000000 2.583763 3.060552 2.971362 3.384875 4.020293 4.650847 0.000000 1.015745 1.650244 1.626512 3.479321 4.888444 5.644991 1.571956 0.000000 5.232117 5.543995 5.018502 5.479226 0.972199 1.536504 3.401966 4.471189 0.000000 3.151791 3.689199 3.659928 3.653261 4.619257 5.113376 0.965249 2.170873 3.946196 0.000000 4.097013 3.397302 4.901274 0.973528 7.029920 7.830712 4.110628 3.873493 6.311751 4.400084 0.000000 4.897698 4.126064 5.619682 1.538737 7.347372 8.151820 4.834999 4.684951 6.626813 5.174195 0.965659 0.000000 2.548375 1.517668 3.061399 3.090141 6.696513 7.615715 4.126187 3.000543 6.295267 4.753626 2.713585 3.213184 0.000000 2.970912 2.033493 3.644431 2.184607 6.710260 7.601873 3.953929 3.131088 6.182666 4.490811 1.726556 2.256442 0.990189 0.000000 3.008380 2.039394 3.253614 3.451817 6.395630 7.345196 4.426662 3.418456 6.069671 5.178492 3.153221 3.433174 0.966200 1.557187 0.000000 2.569619 3.110431 1.550868 5.977959 4.744445 5.498252 3.875841 2.940693 4.918033 4.617017 6.245725 6.870796 4.288500 4.947151 4.200981 0.000000 3.056407 3.319510 2.085362 6.059384 4.684205 5.499614 4.326981 3.442756 4.924660 5.169103 6.285289 6.797312 4.215738 4.913944 3.914902 0.966067 0.000000 2.849062 3.507073 1.968367 5.938999 3.898622 4.594324 3.411656 2.874323 4.103512 4.134129 6.354100 6.980276 4.754964 5.263223 4.672216 0.991233 1.559959 0.000000 3.650374 4.397231 3.135360 5.963973 2.816881 3.304915 2.858168 3.169079 2.958325 3.394718 6.602114 7.231257 5.675303 5.922423 5.663000 2.708025 3.192222 1.735706 0.000000 4.267412 4.868994 3.763920 6.055540 1.856679 2.373286 3.167018 3.718469 2.147176 3.765309 6.752054 7.278107 5.988356 6.169040 5.852156 3.269710 3.506170 2.309218 0.979273 0.000000 3.084484 3.824793 2.829129 5.109836 3.044798 3.600010 1.895466 2.410796 2.863963 2.428213 5.777749 6.445389 5.105100 5.238681 5.200533 2.919176 3.451940 2.095889 0.976746 1.532312 0.000000 3.469045 3.572038 3.809243 2.798798 3.614351 4.298812 1.452894 2.572010 2.812220 2.035240 3.668333 4.156972 4.186885 3.815432 4.279477 4.598869 4.775297 4.131901 3.555072 3.466075 2.742690 0.000000 4.697428 4.914273 4.868320 3.991687 2.842968 3.304897 2.381613 3.768107 1.889962 2.708005 4.919577 5.281061 5.560909 5.197976 5.550078 5.341323 5.492646 4.665807 3.625808 3.242846 2.996113 1.427938 0.000000 3.293562 3.147303 3.420251 2.958728 3.479630 4.353096 2.317690 2.701670 2.903657 3.172349 3.613356 3.946580 3.519868 3.317293 3.324272 4.041108 3.950388 3.733974 3.636243 3.444468 3.058280 1.405433 2.306063 0.000000 4.112328 3.992218 4.709786 1.827633 4.901725 5.525752 2.381097 3.289457 4.021501 2.556105 2.799118 3.222197 4.247822 3.577251 4.474977 5.752337 5.919720 5.411863 4.932666 4.888407 4.058583 1.429588 2.299566 2.314074 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:.8801,1.9737,.8299;1.6505,1.8322,.1588;.1238,2.4845,.3638;2.7634,-1.3902,.0646;-3.3557,-.9906,-1.1486;-4.1771,-1.4318,-.898;-.2145,-.3248,1.2706;.4982,1.0591,1.0521;-2.6499,-1.5414,-.7696;-.1465,-.6926,2.1605;3.6004,-.9344,-.1338;3.9747,-1.4135,-.884;2.8161,1.5817,-.7802;3.1259,.6582,-.6026;2.4797,1.5712,-1.686;-1.1538,3.1146,-.2494;-1.0896,3.1084,-1.2133;-1.8052,2.4036,-.0197;-2.6468,1.0474,.6622;-3.0104,.4339,-.0089;-1.8621,.5713,.9963;-.0298,-1.3192,.2276;-1.1419,-2.2116,.1517;.1042,-.6513,-1.0017;1.134,-2.1146,.4657; 0.7620846 0.5561545 0.3760825 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= 2.09D-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 -860.072888568404 -860.072888568361 0.000000000043 -860.072888568 2 8.572713758253e+02 -3.635269686974e+03 1.120075064065e+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. PT102.900S Tue Apr 25 14:33:04 2023 -24.64750 -24.64491 -24.64127 -19.17580 -19.13699 -19.13488 -19.13375 -19.13126 -19.13045 -19.11776 -6.85793 -1.19946 -1.15650 -1.15444 -1.08057 -1.03018 -1.02436 -1.01941 -1.01679 -1.01434 -0.99948 -0.57961 -0.57727 -0.57321 -0.54836 -0.54383 -0.54139 -0.53760 -0.52662 -0.51963 -0.50370 -0.49611 -0.44654 -0.42835 -0.42365 -0.41914 -0.41632 -0.41143 -0.40757 -0.40420 -0.39505 -0.38508 -0.38464 -0.37122 -0.36525 -0.33986 -0.33640 -0.33064 -0.33017 -0.32622 -0.31854 -0.00610 0.01710 0.02401 0.02955 0.06457 0.07000 0.08229 0.09822 0.10012 0.10907 0.11965 0.13012 0.13459 0.14260 0.14354 0.15200 0.15565 0.15586 0.16993 0.17486 0.17691 0.18487 0.18706 0.19249 0.20196 0.20890 0.21261 0.22235 0.22960 0.23193 0.23960 0.24554 0.25331 0.25871 0.26119 0.26733 0.27069 0.27649 0.28178 0.28697 0.28880 0.29598 0.30171 0.30756 0.31630 0.32265 0.32973 0.34065 0.35068 0.36310 0.37013 0.37457 0.38365 0.40097 0.41644 0.44863 0.45643 0.47454 0.48167 0.48651 0.50131 0.51229 0.51568 0.52428 0.52683 0.53087 0.54392 0.56082 0.57190 0.58174 0.59682 0.60044 0.61441 0.62579 0.62715 0.65023 0.66110 0.67923 0.69499 0.76775 0.93328 0.94316 0.94768 0.95915 0.96776 0.97522 0.97755 0.99447 1.00362 1.00521 1.01076 1.01487 1.03093 1.03660 1.06936 1.07601 1.08572 1.09423 1.11373 1.11829 1.13803 1.15437 1.18082 1.19195 1.22781 1.22912 1.25972 1.27049 1.27570 1.30398 1.31576 1.33220 1.33883 1.34159 1.35067 1.36372 1.36547 1.37478 1.37734 1.38621 1.40171 1.41810 1.42613 1.44065 1.44338 1.46018 1.46633 1.48178 1.50150 1.50459 1.54169 1.54547 1.55953 1.57739 1.58830 1.59841 1.63264 1.64129 1.64873 1.66222 1.67127 1.70306 1.71522 1.74125 1.74844 1.79253 1.80604 1.84625 1.88258 1.92237 2.00413 2.01007 2.01587 2.03070 2.04069 2.07452 2.10812 2.11820 2.20640 2.21511 2.24945 2.27454 2.28646 2.31477 2.35266 2.36528 2.38691 2.42023 2.43215 2.49804 2.57483 2.58859 2.63233 2.64490 2.66304 2.68687 2.70968 2.71619 2.74518 2.74983 2.78232 2.79397 2.81617 2.88277 3.07978 3.09142 3.09763 3.10221 3.11229 3.12345 3.13736 3.14472 3.14829 3.16558 3.17910 3.19230 3.21262 3.28232 3.28930 3.29905 3.31772 3.32076 3.33085 3.36571 3.51193 3.51978 3.67041 3.68339 3.69071 3.70866 3.72949 3.78226 3.80273 3.81725 3.82077 3.83398 3.85283 3.86789 3.87864 3.88246 3.89100 3.90005 3.90672 3.91648 3.91690 3.94961 3.96058 3.97269 4.09434 4.22053 4.24283 4.36131 4.64211 4.66242 4.96134 4.98486 5.00057 5.00506 5.03830 5.08263 5.16438 5.31802 5.35835 5.37100 5.38945 5.39941 5.46580 5.55594 5.63112 5.63703 5.64633 5.65687 5.71896 5.74113 5.76647 6.32465 6.33955 6.38288 6.40389 6.43470 6.47073 6.49512 6.58657 6.67945 14.54781 49.87198 49.87702 49.88256 49.89873 49.92291 49.93473 49.97189 66.82564 66.84872 66.85803 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 -0.727601 0.554044 0.517250 0.336696 -0.684841 0.322861 -0.824256 0.489391 0.337664 0.346031 -0.688686 0.324605 -0.734102 0.449579 0.315268 -0.714626 0.317036 0.424414 -0.763860 0.397788 0.369170 0.940225 -0.440297 -0.432141 -0.431613 -0.00000 1.4886 1.1242 -1.6897 2.5169 -68.3553 -78.3154 -61.3108 3.7961 -8.6760 -8.4873 0.9718 -8.9883 8.0164 3.7961 -8.6760 -8.4873 -38.2138 -16.9749 6.8686 2.3822 -66.6080 -45.2972 25.1867 5.7842 -32.2467 15.6952 -1684.1197 -1384.3338 -255.7689 56.2958 -84.3320 31.4474 -49.7525 -48.1541 -54.0985 -497.8411 -361.6285 -218.4850 25.9327 4.4006 -8.1407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF66 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0728886 RMSD=7.570e-09 Dipole=0.6166836,-0.4328427,0.6425424 Quadrupole=-0.290943,-1.064049,1.354992,-8.509187,4.7679149,-5.7510864 PG=C01 [X(B1F3H14O7)] 0 1.176513901 1.5916496729 1.1632155951 0 1.2576349086 0.8786387267 1.9040309695 0 1.935485197 1.4564185143 0.4881178416 0 -1.68346139 -0.7271552311 2.5388372724 0 0.0047112131 -1.218842171 -3.4597311248 0 -0.3926530433 -1.1388145712 -4.3359365712 0 -0.9097803106 1.0252427563 -0.2518433686 0 0.318217626 1.4044382312 0.6532968432 0 -0.7435250493 -1.1758138639 -2.8404884392 0 -1.6468668605 1.6482777281 -0.2364637292 0 -1.298795491 -0.7552141877 3.4327062476 0 -1.4286275529 -1.6638567998 3.7327219761 0 1.3136885767 -0.1485975169 3.0198086664 0 0.3790173758 -0.4258593858 3.1929871118 0 1.758857548 -0.9377371627 2.6842116077 0 2.9333540035 1.2786726253 -0.6857027828 0 3.357404928 0.4128131049 -0.6244313572 0 2.2857699506 1.2075732165 -1.4327789722 0 0.888350754 1.2623274597 -2.4608343131 0 0.6988701661 0.4132054412 -2.9103496456 0 0.2162433667 1.2936071629 -1.7527904225 0 -1.3365676149 -0.3630479322 -0.2144086394 0 -1.9462636562 -0.7569914737 -1.4440776339 0 -0.206648896 -1.1672674352 0.0130905703 0 -2.2952078639 -0.586021326 0.8224195177 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:1.1765,1.5917,1.1632;1.2576,.8786,1.904;1.9355,1.4564,.4881;-1.6835,-.7272,2.5388;.0047,-1.2188,-3.4597;-.3927,-1.1388,-4.3359;-.9098,1.0252,-.2518;.3182,1.4044,.6533;-.7435,-1.1758,-2.8405;-1.6469,1.6483,-.2365;-1.2988,-.7552,3.4327;-1.4286,-1.6639,3.7327;1.3137,-.1486,3.0198;.379,-.4259,3.193;1.7589,-.9377,2.6842;2.9334,1.2787,-.6857;3.3574,.4128,-.6244;2.2858,1.2076,-1.4328;.8884,1.2623,-2.4608;.6989,.4132,-2.9104;.2162,1.2936,-1.7528;-1.3366,-.363,-.2144;-1.9463,-.757,-1.4441;-.2066,-1.1673,.0131;-2.2952,-.586,.8224; 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/ CONF66 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 51 797.8642954532 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) -0.0251800209 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031394 0.000000 1.024735 1.672758 0.000000 3.930477 3.410513 4.697895 0.000000 5.535668 5.893996 5.144941 6.250960 0.000000 6.337065 6.762452 5.952055 7.007008 0.965422 0.000000 2.583763 3.060552 2.971362 3.384875 4.020293 4.650847 0.000000 1.015745 1.650244 1.626512 3.479321 4.888444 5.644991 1.571956 0.000000 5.232117 5.543995 5.018502 5.479226 0.972199 1.536504 3.401966 4.471189 0.000000 3.151791 3.689199 3.659928 3.653261 4.619257 5.113376 0.965249 2.170873 3.946196 0.000000 4.097013 3.397302 4.901274 0.973528 7.029920 7.830712 4.110628 3.873493 6.311751 4.400084 0.000000 4.897698 4.126064 5.619682 1.538737 7.347372 8.151820 4.834999 4.684951 6.626813 5.174195 0.965659 0.000000 2.548375 1.517668 3.061399 3.090141 6.696513 7.615715 4.126187 3.000543 6.295267 4.753626 2.713585 3.213184 0.000000 2.970912 2.033493 3.644431 2.184607 6.710260 7.601873 3.953929 3.131088 6.182666 4.490811 1.726556 2.256442 0.990189 0.000000 3.008380 2.039394 3.253614 3.451817 6.395630 7.345196 4.426662 3.418456 6.069671 5.178492 3.153221 3.433174 0.966200 1.557187 0.000000 2.569619 3.110431 1.550868 5.977959 4.744445 5.498252 3.875841 2.940693 4.918033 4.617017 6.245725 6.870796 4.288500 4.947151 4.200981 0.000000 3.056407 3.319510 2.085362 6.059384 4.684205 5.499614 4.326981 3.442756 4.924660 5.169103 6.285289 6.797312 4.215738 4.913944 3.914902 0.966067 0.000000 2.849062 3.507073 1.968367 5.938999 3.898622 4.594324 3.411656 2.874323 4.103512 4.134129 6.354100 6.980276 4.754964 5.263223 4.672216 0.991233 1.559959 0.000000 3.650374 4.397231 3.135360 5.963973 2.816881 3.304915 2.858168 3.169079 2.958325 3.394718 6.602114 7.231257 5.675303 5.922423 5.663000 2.708025 3.192222 1.735706 0.000000 4.267412 4.868994 3.763920 6.055540 1.856679 2.373286 3.167018 3.718469 2.147176 3.765309 6.752054 7.278107 5.988356 6.169040 5.852156 3.269710 3.506170 2.309218 0.979273 0.000000 3.084484 3.824793 2.829129 5.109836 3.044798 3.600010 1.895466 2.410796 2.863963 2.428213 5.777749 6.445389 5.105100 5.238681 5.200533 2.919176 3.451940 2.095889 0.976746 1.532312 0.000000 3.469045 3.572038 3.809243 2.798798 3.614351 4.298812 1.452894 2.572010 2.812220 2.035240 3.668333 4.156972 4.186885 3.815432 4.279477 4.598869 4.775297 4.131901 3.555072 3.466075 2.742690 0.000000 4.697428 4.914273 4.868320 3.991687 2.842968 3.304897 2.381613 3.768107 1.889962 2.708005 4.919577 5.281061 5.560909 5.197976 5.550078 5.341323 5.492646 4.665807 3.625808 3.242846 2.996113 1.427938 0.000000 3.293562 3.147303 3.420251 2.958728 3.479630 4.353096 2.317690 2.701670 2.903657 3.172349 3.613356 3.946580 3.519868 3.317293 3.324272 4.041108 3.950388 3.733974 3.636243 3.444468 3.058280 1.405433 2.306063 0.000000 4.112328 3.992218 4.709786 1.827633 4.901725 5.525752 2.381097 3.289457 4.021501 2.556105 2.799118 3.222197 4.247822 3.577251 4.474977 5.752337 5.919720 5.411863 4.932666 4.888407 4.058583 1.429588 2.299566 2.314074 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:.8801,1.9737,.8299;1.6505,1.8322,.1588;.1238,2.4845,.3638;2.7634,-1.3902,.0646;-3.3557,-.9906,-1.1486;-4.1771,-1.4318,-.898;-.2145,-.3248,1.2706;.4982,1.0591,1.0521;-2.6499,-1.5414,-.7696;-.1465,-.6926,2.1605;3.6004,-.9344,-.1338;3.9747,-1.4135,-.884;2.8161,1.5817,-.7802;3.1259,.6582,-.6026;2.4797,1.5712,-1.686;-1.1538,3.1146,-.2494;-1.0896,3.1084,-1.2133;-1.8052,2.4036,-.0197;-2.6468,1.0474,.6622;-3.0104,.4339,-.0089;-1.8621,.5713,.9963;-.0298,-1.3192,.2276;-1.1419,-2.2116,.1517;.1042,-.6513,-1.0017;1.134,-2.1146,.4657; 0.7620846 0.5561545 0.3760825 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= 2.09D-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 -860.072888568403 -860.072888568367 0.000000000037 -860.072888568 2 8.572713758253e+02 -3.635269686974e+03 1.120075064065e+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 7.7044 160.93 0.0393 0.000 51 52 0.67006 51 53 -0.18041 -859.789757720 2 Singlet-A 7.8813 157.31 0.0399 0.000 48 52 -0.16800 49 52 -0.16056 50 52 0.62133 50 53 -0.18404 3 Singlet-A 7.9351 156.25 0.0465 0.000 48 52 0.43128 49 52 0.46054 50 52 0.18265 50 53 -0.16722 4 Singlet-A 7.9732 155.50 0.0567 0.000 48 52 0.46627 48 53 0.18141 49 52 -0.43175 49 53 -0.22352 5 Singlet-A 8.1816 151.54 0.1130 0.000 46 52 0.13250 46 53 0.13330 47 52 0.64115 47 54 0.14649 6 Singlet-A 8.2743 149.84 0.0130 0.000 46 52 0.63794 46 54 0.13800 47 52 -0.13058 47 53 0.12173 7 Singlet-A 8.4874 146.08 0.0105 0.000 50 53 -0.10923 51 52 0.19036 51 53 0.64040 8 Singlet-A 8.6146 143.92 0.0177 0.000 50 52 0.25188 50 53 0.57761 50 55 0.13984 51 53 0.16180 9 Singlet-A 8.6712 142.98 0.0177 0.000 51 54 0.67897 10 Singlet-A 8.7190 142.20 0.0198 0.000 48 52 0.20765 48 53 -0.33577 49 52 -0.21788 49 53 0.50330 11 Singlet-A 8.7711 141.35 0.0088 0.000 48 53 0.51182 49 53 0.34771 50 53 -0.17981 50 55 0.12330 12 Singlet-A 8.8150 140.65 0.0017 0.000 48 53 0.18374 48 54 -0.30674 48 55 0.15812 49 53 0.13384 49 54 -0.28454 49 55 0.14616 50 54 0.39295 51 55 0.17713 13 Singlet-A 8.8194 140.58 0.0067 0.000 50 54 -0.11416 51 55 0.65987 14 Singlet-A 8.9028 139.26 0.0496 0.000 45 52 0.66103 50 54 0.12336 15 Singlet-A 8.9324 138.80 0.0015 0.000 45 52 -0.11229 47 54 0.11879 48 54 0.14468 48 55 -0.24415 49 54 0.10808 49 55 -0.22312 50 54 0.47806 50 55 0.25139 16 Singlet-A 8.9782 138.10 0.0033 0.000 45 52 -0.10080 46 53 -0.17026 47 52 0.11650 47 53 -0.24196 47 54 -0.12626 48 55 0.14794 49 54 0.45094 49 55 0.13942 50 54 0.18571 50 55 -0.22204 17 Singlet-A 8.9794 138.08 0.0110 0.000 46 52 -0.14561 46 53 0.17934 47 53 0.34325 48 54 0.38170 48 55 0.15059 49 55 0.13222 50 54 0.15472 50 55 -0.24596 18 Singlet-A 9.0239 137.40 0.0082 0.000 46 53 -0.13250 47 53 -0.38172 48 54 0.40281 49 54 -0.37923 19 Singlet-A 9.0482 137.03 0.0251 0.000 44 52 -0.27393 46 53 0.13687 46 54 -0.13681 47 52 -0.13058 47 53 -0.20647 47 54 0.45661 48 54 -0.12386 50 55 -0.21264 20 Singlet-A 9.0705 136.69 0.0093 0.000 44 52 0.23741 46 53 0.14024 47 53 -0.10040 47 54 0.23055 48 55 0.29951 49 55 0.28171 50 53 -0.13400 50 55 0.36131 PT3350.500S Tue Apr 25 14:40:07 2023 -24.64750 -24.64491 -24.64127 -19.17580 -19.13699 -19.13488 -19.13375 -19.13126 -19.13045 -19.11776 -6.85793 -1.19946 -1.15650 -1.15444 -1.08057 -1.03018 -1.02436 -1.01941 -1.01679 -1.01434 -0.99948 -0.57961 -0.57727 -0.57321 -0.54836 -0.54383 -0.54139 -0.53760 -0.52662 -0.51963 -0.50370 -0.49611 -0.44654 -0.42835 -0.42365 -0.41914 -0.41632 -0.41143 -0.40757 -0.40420 -0.39505 -0.38508 -0.38464 -0.37122 -0.36525 -0.33986 -0.33640 -0.33064 -0.33017 -0.32622 -0.31854 -0.00610 0.01710 0.02401 0.02955 0.06457 0.07000 0.08229 0.09822 0.10012 0.10907 0.11965 0.13012 0.13459 0.14260 0.14354 0.15200 0.15565 0.15586 0.16993 0.17486 0.17691 0.18487 0.18706 0.19249 0.20196 0.20890 0.21261 0.22235 0.22960 0.23193 0.23960 0.24554 0.25331 0.25871 0.26119 0.26733 0.27069 0.27649 0.28178 0.28697 0.28880 0.29598 0.30171 0.30756 0.31630 0.32265 0.32973 0.34065 0.35068 0.36310 0.37013 0.37457 0.38365 0.40097 0.41644 0.44863 0.45643 0.47454 0.48167 0.48651 0.50131 0.51229 0.51568 0.52428 0.52683 0.53087 0.54392 0.56082 0.57190 0.58174 0.59682 0.60044 0.61441 0.62579 0.62715 0.65023 0.66110 0.67923 0.69499 0.76775 0.93328 0.94316 0.94768 0.95915 0.96776 0.97522 0.97755 0.99447 1.00362 1.00521 1.01076 1.01487 1.03093 1.03660 1.06936 1.07601 1.08572 1.09423 1.11373 1.11829 1.13803 1.15437 1.18082 1.19195 1.22781 1.22912 1.25972 1.27049 1.27570 1.30398 1.31576 1.33220 1.33883 1.34159 1.35067 1.36372 1.36547 1.37478 1.37734 1.38621 1.40171 1.41810 1.42613 1.44065 1.44338 1.46018 1.46633 1.48178 1.50150 1.50459 1.54169 1.54547 1.55953 1.57739 1.58830 1.59841 1.63264 1.64129 1.64873 1.66222 1.67127 1.70306 1.71522 1.74125 1.74844 1.79253 1.80604 1.84625 1.88258 1.92237 2.00413 2.01007 2.01587 2.03070 2.04069 2.07452 2.10812 2.11820 2.20640 2.21511 2.24945 2.27454 2.28646 2.31477 2.35266 2.36528 2.38691 2.42023 2.43215 2.49804 2.57483 2.58859 2.63233 2.64490 2.66304 2.68687 2.70968 2.71619 2.74518 2.74983 2.78232 2.79397 2.81617 2.88277 3.07978 3.09142 3.09763 3.10221 3.11229 3.12345 3.13736 3.14472 3.14829 3.16558 3.17910 3.19230 3.21262 3.28232 3.28930 3.29905 3.31772 3.32076 3.33085 3.36571 3.51193 3.51978 3.67041 3.68339 3.69071 3.70866 3.72949 3.78226 3.80273 3.81725 3.82077 3.83398 3.85283 3.86789 3.87864 3.88246 3.89100 3.90005 3.90672 3.91648 3.91690 3.94961 3.96058 3.97269 4.09434 4.22053 4.24283 4.36131 4.64211 4.66242 4.96134 4.98486 5.00057 5.00506 5.03830 5.08263 5.16438 5.31802 5.35835 5.37100 5.38945 5.39941 5.46580 5.55594 5.63112 5.63703 5.64633 5.65687 5.71896 5.74113 5.76647 6.32465 6.33955 6.38288 6.40389 6.43470 6.47073 6.49512 6.58657 6.67945 14.54781 49.87198 49.87702 49.88256 49.89873 49.92291 49.93473 49.97189 66.82564 66.84872 66.85803 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 -0.727601 0.554044 0.517250 0.336696 -0.684841 0.322861 -0.824256 0.489391 0.337664 0.346031 -0.688686 0.324605 -0.734102 0.449579 0.315268 -0.714626 0.317036 0.424414 -0.763860 0.397788 0.369170 0.940225 -0.440297 -0.432141 -0.431613 -0.00000 1.4886 1.1242 -1.6897 2.5169 -68.3553 -78.3154 -61.3108 3.7961 -8.6760 -8.4873 0.9718 -8.9883 8.0164 3.7961 -8.6760 -8.4873 -38.2138 -16.9749 6.8686 2.3822 -66.6080 -45.2972 25.1867 5.7842 -32.2467 15.6952 -1684.1197 -1384.3338 -255.7689 56.2958 -84.3320 31.4474 -49.7525 -48.1541 -54.0985 -497.8411 -361.6285 -218.4850 25.9327 4.4006 -8.1407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF66 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0728886 RMSD=7.570e-09 PG=C01 [X(B1F3H14O7)] 0 1.176513901 1.5916496729 1.1632155951 0 1.2576349086 0.8786387267 1.9040309695 0 1.935485197 1.4564185143 0.4881178416 0 -1.68346139 -0.7271552311 2.5388372724 0 0.0047112131 -1.218842171 -3.4597311248 0 -0.3926530433 -1.1388145712 -4.3359365712 0 -0.9097803106 1.0252427563 -0.2518433686 0 0.318217626 1.4044382312 0.6532968432 0 -0.7435250493 -1.1758138639 -2.8404884392 0 -1.6468668605 1.6482777281 -0.2364637292 0 -1.298795491 -0.7552141877 3.4327062476 0 -1.4286275529 -1.6638567998 3.7327219761 0 1.3136885767 -0.1485975169 3.0198086664 0 0.3790173758 -0.4258593858 3.1929871118 0 1.758857548 -0.9377371627 2.6842116077 0 2.9333540035 1.2786726253 -0.6857027828 0 3.357404928 0.4128131049 -0.6244313572 0 2.2857699506 1.2075732165 -1.4327789722 0 0.888350754 1.2623274597 -2.4608343131 0 0.6988701661 0.4132054412 -2.9103496456 0 0.2162433667 1.2936071629 -1.7527904225 0 -1.3365676149 -0.3630479322 -0.2144086394 0 -1.9462636562 -0.7569914737 -1.4440776339 0 -0.206648896 -1.1672674352 0.0130905703 0 -2.2952078639 -0.586021326 0.8224195177 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:1.1765,1.5917,1.1632;1.2576,.8786,1.904;1.9355,1.4564,.4881;-1.6835,-.7272,2.5388;.0047,-1.2188,-3.4597;-.3927,-1.1388,-4.3359;-.9098,1.0252,-.2518;.3182,1.4044,.6533;-.7435,-1.1758,-2.8405;-1.6469,1.6483,-.2365;-1.2988,-.7552,3.4327;-1.4286,-1.6639,3.7327;1.3137,-.1486,3.0198;.379,-.4259,3.193;1.7589,-.9377,2.6842;2.9334,1.2787,-.6857;3.3574,.4128,-.6244;2.2858,1.2076,-1.4328;.8884,1.2623,-2.4608;.6989,.4132,-2.9104;.2162,1.2936,-1.7528;-1.3366,-.363,-.2144;-1.9463,-.757,-1.4441;-.2066,-1.1673,.0131;-2.2952,-.586,.8224; 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/ CONF66 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 51 797.8642954532 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) -0.0251800209 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.031394 0.000000 1.024735 1.672758 0.000000 3.930477 3.410513 4.697895 0.000000 5.535668 5.893996 5.144941 6.250960 0.000000 6.337065 6.762452 5.952055 7.007008 0.965422 0.000000 2.583763 3.060552 2.971362 3.384875 4.020293 4.650847 0.000000 1.015745 1.650244 1.626512 3.479321 4.888444 5.644991 1.571956 0.000000 5.232117 5.543995 5.018502 5.479226 0.972199 1.536504 3.401966 4.471189 0.000000 3.151791 3.689199 3.659928 3.653261 4.619257 5.113376 0.965249 2.170873 3.946196 0.000000 4.097013 3.397302 4.901274 0.973528 7.029920 7.830712 4.110628 3.873493 6.311751 4.400084 0.000000 4.897698 4.126064 5.619682 1.538737 7.347372 8.151820 4.834999 4.684951 6.626813 5.174195 0.965659 0.000000 2.548375 1.517668 3.061399 3.090141 6.696513 7.615715 4.126187 3.000543 6.295267 4.753626 2.713585 3.213184 0.000000 2.970912 2.033493 3.644431 2.184607 6.710260 7.601873 3.953929 3.131088 6.182666 4.490811 1.726556 2.256442 0.990189 0.000000 3.008380 2.039394 3.253614 3.451817 6.395630 7.345196 4.426662 3.418456 6.069671 5.178492 3.153221 3.433174 0.966200 1.557187 0.000000 2.569619 3.110431 1.550868 5.977959 4.744445 5.498252 3.875841 2.940693 4.918033 4.617017 6.245725 6.870796 4.288500 4.947151 4.200981 0.000000 3.056407 3.319510 2.085362 6.059384 4.684205 5.499614 4.326981 3.442756 4.924660 5.169103 6.285289 6.797312 4.215738 4.913944 3.914902 0.966067 0.000000 2.849062 3.507073 1.968367 5.938999 3.898622 4.594324 3.411656 2.874323 4.103512 4.134129 6.354100 6.980276 4.754964 5.263223 4.672216 0.991233 1.559959 0.000000 3.650374 4.397231 3.135360 5.963973 2.816881 3.304915 2.858168 3.169079 2.958325 3.394718 6.602114 7.231257 5.675303 5.922423 5.663000 2.708025 3.192222 1.735706 0.000000 4.267412 4.868994 3.763920 6.055540 1.856679 2.373286 3.167018 3.718469 2.147176 3.765309 6.752054 7.278107 5.988356 6.169040 5.852156 3.269710 3.506170 2.309218 0.979273 0.000000 3.084484 3.824793 2.829129 5.109836 3.044798 3.600010 1.895466 2.410796 2.863963 2.428213 5.777749 6.445389 5.105100 5.238681 5.200533 2.919176 3.451940 2.095889 0.976746 1.532312 0.000000 3.469045 3.572038 3.809243 2.798798 3.614351 4.298812 1.452894 2.572010 2.812220 2.035240 3.668333 4.156972 4.186885 3.815432 4.279477 4.598869 4.775297 4.131901 3.555072 3.466075 2.742690 0.000000 4.697428 4.914273 4.868320 3.991687 2.842968 3.304897 2.381613 3.768107 1.889962 2.708005 4.919577 5.281061 5.560909 5.197976 5.550078 5.341323 5.492646 4.665807 3.625808 3.242846 2.996113 1.427938 0.000000 3.293562 3.147303 3.420251 2.958728 3.479630 4.353096 2.317690 2.701670 2.903657 3.172349 3.613356 3.946580 3.519868 3.317293 3.324272 4.041108 3.950388 3.733974 3.636243 3.444468 3.058280 1.405433 2.306063 0.000000 4.112328 3.992218 4.709786 1.827633 4.901725 5.525752 2.381097 3.289457 4.021501 2.556105 2.799118 3.222197 4.247822 3.577251 4.474977 5.752337 5.919720 5.411863 4.932666 4.888407 4.058583 1.429588 2.299566 2.314074 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:.8801,1.9737,.8299;1.6505,1.8322,.1588;.1238,2.4845,.3638;2.7634,-1.3902,.0646;-3.3557,-.9906,-1.1486;-4.1771,-1.4318,-.898;-.2145,-.3248,1.2706;.4982,1.0591,1.0521;-2.6499,-1.5414,-.7696;-.1465,-.6926,2.1605;3.6004,-.9344,-.1338;3.9747,-1.4135,-.884;2.8161,1.5817,-.7802;3.1259,.6582,-.6026;2.4797,1.5712,-1.686;-1.1538,3.1146,-.2494;-1.0896,3.1084,-1.2133;-1.8052,2.4036,-.0197;-2.6468,1.0474,.6622;-3.0104,.4339,-.0089;-1.8621,.5713,.9963;-.0298,-1.3192,.2276;-1.1419,-2.2116,.1517;.1042,-.6513,-1.0017;1.134,-2.1146,.4657; 0.7620846 0.5561545 0.3760825 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= 5.56D-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= 615 615 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.078234235970 -860.113393122221 -0.035158886251 -860.113553879257 -0.000160757037 -860.113709627026 -0.000155747769 -860.113718396766 -0.000008769740 -860.113719287503 -0.000000890737 -860.113719311160 -0.000000023657 -860.113719321011 -0.000000009851 -860.113719321022 -0.000000000011 -860.113719321042 -0.000000000020 -860.113719321 10 8.571545569740e+02 -3.635554512574e+03 1.120435877764e+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. PT1435.700S Tue Apr 25 14:43:08 2023 -24.64569 -24.64309 -24.63919 -19.17520 -19.13671 -19.13466 -19.13341 -19.13010 -19.12931 -19.11758 -6.84774 -1.19568 -1.15356 -1.15136 -1.07946 -1.02905 -1.02320 -1.01799 -1.01485 -1.01294 -0.99820 -0.57725 -0.57514 -0.57193 -0.54630 -0.54260 -0.54018 -0.53622 -0.52492 -0.51761 -0.50087 -0.49315 -0.44549 -0.42782 -0.42264 -0.41903 -0.41534 -0.41132 -0.40740 -0.40390 -0.39489 -0.38429 -0.38401 -0.37037 -0.36418 -0.33999 -0.33645 -0.33063 -0.32997 -0.32632 -0.31867 -0.00658 0.01650 0.02340 0.02850 0.06274 0.06838 0.07893 0.09502 0.09796 0.10760 0.11737 0.12862 0.13340 0.13997 0.14137 0.14997 0.15205 0.15303 0.16668 0.17137 0.17409 0.18129 0.18333 0.18977 0.19930 0.20377 0.20944 0.21975 0.22360 0.22659 0.23314 0.23849 0.24347 0.24763 0.24937 0.26210 0.26485 0.27137 0.27683 0.27965 0.28224 0.28870 0.29032 0.29786 0.29953 0.30832 0.31988 0.32245 0.34233 0.35571 0.35993 0.36218 0.37667 0.38661 0.39344 0.41171 0.42846 0.43830 0.44635 0.45469 0.46201 0.46615 0.48627 0.48951 0.49749 0.50064 0.50498 0.51398 0.52689 0.53276 0.54194 0.54991 0.56213 0.56399 0.57853 0.58429 0.59860 0.60399 0.60914 0.63192 0.63788 0.64417 0.64939 0.65174 0.66979 0.67770 0.68340 0.70407 0.71037 0.72845 0.73755 0.74851 0.75984 0.76677 0.78274 0.80059 0.80220 0.80848 0.82006 0.83241 0.84315 0.85548 0.86073 0.86982 0.88319 0.89829 0.90544 0.91405 0.91653 0.93221 0.93501 0.95304 0.96351 0.96562 0.97746 0.98078 0.99234 1.01558 1.01834 1.02629 1.03534 1.03618 1.04630 1.05106 1.05658 1.06689 1.07492 1.08338 1.08497 1.08991 1.10229 1.11199 1.12260 1.13204 1.13725 1.14993 1.15730 1.16182 1.17247 1.17562 1.19551 1.19763 1.20684 1.22503 1.23237 1.24917 1.25439 1.26454 1.27583 1.28758 1.29573 1.30081 1.30681 1.31290 1.32655 1.34115 1.34586 1.36185 1.37239 1.37631 1.38307 1.40537 1.41914 1.42271 1.42982 1.43622 1.44444 1.45124 1.46499 1.47566 1.48777 1.49158 1.50771 1.51841 1.53104 1.53823 1.55060 1.57013 1.58257 1.59783 1.60119 1.62061 1.62336 1.63371 1.63808 1.65077 1.66764 1.67235 1.68719 1.69484 1.71333 1.72678 1.73839 1.75481 1.77503 1.79723 1.80959 1.82406 1.84574 1.86289 1.87845 1.90795 1.95116 1.96874 1.98571 2.00231 2.03325 2.05387 2.08499 2.12973 2.15029 2.19949 2.23053 2.23728 2.24714 2.26388 2.28796 2.30568 2.34418 2.35496 2.37708 2.45084 2.52863 2.57711 2.60601 2.68717 2.69709 2.71904 2.73488 2.75354 2.76595 2.77672 2.78210 2.80212 2.80681 2.82252 2.85202 2.86485 2.87004 2.89367 2.95313 2.97626 3.02181 3.05494 3.10848 3.14718 3.15352 3.17809 3.18815 3.21347 3.22921 3.25912 3.26789 3.28741 3.29318 3.30773 3.31580 3.33938 3.35557 3.38024 3.38267 3.40333 3.41584 3.43436 3.43846 3.44733 3.46123 3.46517 3.48062 3.48662 3.49275 3.52491 3.53547 3.55355 3.57475 3.58609 3.59822 3.63741 3.65437 3.73568 3.76055 3.80400 3.80863 3.83811 3.89179 3.97158 3.99374 4.02229 4.02665 4.03934 4.04345 4.07030 4.09415 4.09613 4.11157 4.14452 4.14813 4.17919 4.19921 4.21256 4.22989 4.26817 4.29609 4.31050 4.32323 4.35352 4.35653 4.39207 4.46882 4.62026 4.62750 4.63577 4.64547 4.65573 4.66212 4.68177 4.69546 4.70221 4.72225 4.73600 4.73705 4.75412 4.76661 4.78089 4.79713 4.84115 4.86176 4.87051 4.87447 4.89879 4.90163 4.91402 4.92733 4.94089 4.95535 4.98278 4.99723 5.01304 5.02808 5.04395 5.04716 5.05856 5.07654 5.08539 5.10420 5.13007 5.14290 5.16110 5.16937 5.17516 5.19117 5.20130 5.22787 5.25099 5.27049 5.28066 5.28699 5.29331 5.31548 5.31939 5.34482 5.35579 5.38252 5.39140 5.39430 5.40867 5.42965 5.43960 5.44803 5.45424 5.47284 5.48240 5.51138 5.53101 5.53819 5.55133 5.56253 5.59040 5.60001 5.60153 5.60755 5.61849 5.62532 5.64174 5.66310 5.69484 5.70727 5.72628 5.75000 5.76423 5.79139 5.81345 5.84608 5.88106 5.89874 5.93364 5.95730 5.96671 6.10841 6.42120 6.49103 6.51260 6.51473 6.52002 6.61195 6.65020 6.65489 6.65665 6.67606 6.70284 6.71645 6.72743 6.73981 6.76444 6.79335 6.83197 6.86623 6.87289 6.92286 6.93972 6.95328 6.95967 6.97513 6.98384 7.00008 7.02793 7.03371 7.03861 7.05609 7.08415 7.10200 7.11076 7.14424 7.16117 7.24501 7.34812 7.36574 7.39726 7.43906 7.44941 7.65941 8.05772 8.07215 14.35012 14.37401 14.37670 14.38642 14.38825 14.39523 14.40062 14.40504 14.41563 14.42008 14.42315 14.42531 14.43774 14.45463 14.45942 14.46151 14.47236 14.48704 14.50228 14.53287 14.59157 14.66278 14.67278 14.67396 14.68246 14.68528 14.69018 14.84685 14.90039 14.98744 15.04063 15.04283 15.07268 15.07869 15.09064 16.02240 19.33962 19.35534 19.36487 19.37626 19.39402 19.40051 19.41018 19.43883 19.45988 19.47677 19.47844 19.57923 19.58494 19.62749 19.63239 49.99994 50.00622 50.01422 50.03702 50.04852 50.05622 50.18254 66.99813 67.05564 67.07414 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 -0.969374 0.678466 0.641393 0.411156 -0.707778 0.292059 -1.060770 0.645557 0.385256 0.318774 -0.751869 0.301401 -0.807259 0.527367 0.284312 -0.814742 0.281850 0.522053 -0.859702 0.423957 0.425215 1.273310 -0.526400 -0.454090 -0.460141 -0.00000 1.5741 1.4820 -1.5439 2.6566 -67.2570 -77.0886 -60.9283 3.7152 -8.2108 -8.2142 1.1676 -8.6640 7.4963 3.7152 -8.2108 -8.2142 -35.4530 -12.8766 6.7055 2.8377 -62.8468 -44.1607 24.2954 5.9928 -30.7598 15.1603 -1661.4614 -1363.8384 -254.3399 55.2428 -79.1132 30.1133 -47.8355 -45.9476 -53.0580 -495.0403 -358.5531 -217.6584 26.0871 2.9694 -8.1374 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF66 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1137193 RMSD=2.508e-09 Dipole=0.7104361,-0.32077,0.696276 Quadrupole=-0.2895686,-1.1968245,1.4863931,-8.1599323,4.5605326,-5.440461 PG=C01 [X(B1F3H14O7)] 0 1.176513901 1.5916496729 1.1632155951 0 1.2576349086 0.8786387267 1.9040309695 0 1.935485197 1.4564185143 0.4881178416 0 -1.68346139 -0.7271552311 2.5388372724 0 0.0047112131 -1.218842171 -3.4597311248 0 -0.3926530433 -1.1388145712 -4.3359365712 0 -0.9097803106 1.0252427563 -0.2518433686 0 0.318217626 1.4044382312 0.6532968432 0 -0.7435250493 -1.1758138639 -2.8404884392 0 -1.6468668605 1.6482777281 -0.2364637292 0 -1.298795491 -0.7552141877 3.4327062476 0 -1.4286275529 -1.6638567998 3.7327219761 0 1.3136885767 -0.1485975169 3.0198086664 0 0.3790173758 -0.4258593858 3.1929871118 0 1.758857548 -0.9377371627 2.6842116077 0 2.9333540035 1.2786726253 -0.6857027828 0 3.357404928 0.4128131049 -0.6244313572 0 2.2857699506 1.2075732165 -1.4327789722 0 0.888350754 1.2623274597 -2.4608343131 0 0.6988701661 0.4132054412 -2.9103496456 0 0.2162433667 1.2936071629 -1.7527904225 0 -1.3365676149 -0.3630479322 -0.2144086394 0 -1.9462636562 -0.7569914737 -1.4440776339 0 -0.206648896 -1.1672674352 0.0130905703 0 -2.2952078639 -0.586021326 0.8224195177