Gaussian 16 GINC-CIBELES17 LAMSABHI Optimization 6Agua-BF3 CONF76 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.668,.5633,.2983;.5202,.0498,1.5834;.7842,1.9463,.3252;1.7457,-.0229,-.3416;-.6024,.2334,-.4699;-.7107,-.7787,-.6621;-.705,.7671,-1.3306;2.3998,1.8603,-2.4128;-2.4931,-3.6254,1.3339;-.7543,-.7957,2.6703;-.7044,1.6117,-2.6192;.1982,2.0071,-2.6585;-.7883,-2.2273,-.8809;-1.0964,-2.7036,-.0607;-1.3168,2.3496,-2.5767;.0904,-2.5635,-1.0745;-1.5636,-3.3903,1.3317;-1.4481,-2.738,2.0606;1.7921,2.5992,-2.3215;1.6984,2.7043,-1.3665;-1.2185,-1.4743,3.1808;-.6131,-1.7104,3.8865; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212293/Gau-13804.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212293/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF76/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 6Agua-BF3 CONF76 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3918 1.3881 1.3837 1.5207 1.0358 1.0179 1.4671 1.5407 0.961 0.9588 0.9678 0.9862 0.9599 1.7333 0.9972 0.9606 1.6213 0.9849 1.7043 0.9654 0.9593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 111.0116 110.7002 107.3168 111.4561 107.2071 108.9768 113.1445 113.4254 110.1681 104.683 112.5909 106.1046 111.4256 109.0981 106.33 112.657 105.9215 108.7418 107.4784 103.8269 98.0611 103.7572 104.9489 112.7106 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 3 1 2 1 10 3 1 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.9179 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.321 166.5104 176.1197 173.7534 183.0646 176.0468 183.2722 179.4631 177.6089 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -68.8196 164.7508 171.8573 45.4277 51.0982 -75.3314 10.0943 -103.8776 -116.2422 129.7859 77.9493 -38.2292 -154.4018 89.4197 66.8529 -38.7233 -177.0163 77.4074 100.8028 -15.8094 -141.4751 101.9127 -128.2349 119.396 -8.3417 -120.7108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 661.9971022345 22 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= 292 RedAO= T EigKep= 2.44D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 33 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00096 0.00208 0.00254 0.00616 0.00716 0.01106 0.01132 0.01700 0.02070 0.02172 0.02362 0.02599 0.02893 0.03022 0.03320 0.03674 0.03778 0.04018 0.04600 0.04983 0.05077 0.06269 0.07429 0.07850 0.08058 0.08331 0.09349 0.09777 0.10572 0.11881 0.12166 0.12519 0.13782 0.14402 0.14926 0.16017 0.17196 0.19116 0.24498 0.25567 0.27633 0.32937 0.40608 0.43165 0.43573 0.45894 0.47015 0.49477 0.50389 0.51010 0.54403 0.55012 0.55411 0.55621 0.55697 0.55863 0.56885 1.20034 8.53870 -2.85754361e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.64513 2.64447 2.62189 2.88686 1.93055 1.90937 2.88257 2.99017 1.81964 1.81681 1.83892 1.86658 1.81769 3.27725 1.87461 1.81878 3.17004 1.86119 3.27724 1.83704 1.81750 1.95147 1.94494 1.86030 1.93868 1.85982 1.90437 1.97789 1.97862 1.92854 1.84041 2.08750 1.86806 1.96852 2.00140 1.86811 2.09472 1.86310 1.89068 2.02056 1.83433 1.73105 1.89717 1.84560 2.12469 3.10128 3.05553 2.85811 3.01859 2.95500 3.13383 3.05490 3.18673 3.11402 3.13013 -1.12352 2.94326 3.07330 0.85689 0.97875 -1.23765 -0.00336 -2.09092 -2.20994 1.98568 1.49054 -0.64488 -2.53704 1.61073 1.48923 -0.40801 -2.61533 1.77061 1.70654 -0.41140 -2.39371 1.77153 -2.35657 1.80814 -0.11172 -2.23019 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00005 0.00006 -0.00002 -0.00003 0.00000 0.00014 -0.00006 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00005 -0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00004 -0.00003 -0.00008 -0.00004 0.00021 -0.00003 0.00003 0.00013 -0.00004 -0.00001 0.00016 0.00002 -0.00016 0.00027 0.00000 -0.00006 0.00017 -0.00002 -0.00030 0.00005 0.00000 -0.00009 -0.00001 0.00000 0.00014 0.00000 0.00004 0.00006 0.00006 -0.00031 -0.00017 -0.00034 -0.00019 -0.00034 -0.00019 -0.00005 -0.00026 0.00009 -0.00012 0.00007 0.00002 -0.00016 -0.00021 0.00039 0.00036 0.00047 0.00045 -0.00025 -0.00026 -0.00024 -0.00025 0.00036 0.00049 0.00049 0.00061 0.00000 -0.00004 0.00002 0.00005 0.00002 0.00003 -0.00010 -0.00009 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00005 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00002 -0.00003 -0.00004 -0.00003 -0.00002 -0.00007 -0.00002 0.00001 0.00002 -0.00002 -0.00009 0.00015 0.00001 0.00004 0.00007 -0.00002 -0.00022 0.00003 0.00006 0.00003 -0.00000 0.00004 0.00000 -0.00003 -0.00001 -0.00003 0.00008 -0.00011 -0.00011 -0.00013 -0.00013 -0.00013 -0.00013 0.00025 0.00032 0.00021 0.00029 0.00014 0.00019 0.00013 0.00018 -0.00004 -0.00012 -0.00011 -0.00018 -0.00002 0.00008 -0.00008 0.00002 -0.00004 0.00009 -0.00006 0.00007 0.00001 -0.00010 0.00009 0.00003 -0.00001 0.00003 0.00004 -0.00014 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00007 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00000 0.00001 0.00001 -0.00003 0.00004 0.00001 0.00003 -0.00006 0.00003 -0.00010 -0.00007 0.00017 -0.00006 0.00000 0.00006 -0.00006 -0.00000 0.00018 0.00000 -0.00025 0.00043 0.00001 -0.00002 0.00024 -0.00004 -0.00052 0.00008 0.00006 -0.00006 -0.00001 0.00005 0.00015 -0.00003 0.00004 0.00004 0.00014 -0.00043 -0.00027 -0.00047 -0.00032 -0.00047 -0.00032 0.00020 0.00006 0.00030 0.00017 0.00020 0.00021 -0.00004 -0.00003 0.00034 0.00025 0.00036 0.00026 -0.00027 -0.00018 -0.00032 -0.00023 0.00032 0.00058 0.00043 0.00068 2.64514 2.64438 2.62198 2.88689 1.93054 1.90940 2.88261 2.99003 1.81964 1.81682 1.83892 1.86658 1.81769 3.27717 1.87462 1.81879 3.17005 1.86119 3.27727 1.83704 1.81751 1.95148 1.94491 1.86034 1.93869 1.85985 1.90431 1.97792 1.97852 1.92847 1.84058 2.08744 1.86806 1.96858 2.00134 1.86811 2.09490 1.86311 1.89042 2.02098 1.83434 1.73103 1.89741 1.84556 2.12417 3.10137 3.05559 2.85805 3.01858 2.95505 3.13398 3.05487 3.18676 3.11406 3.13027 -1.12395 2.94299 3.07282 0.85658 0.97828 -1.23797 -0.00316 -2.09086 -2.20964 1.98585 1.49075 -0.64467 -2.53707 1.61070 1.48957 -0.40776 -2.61498 1.77087 1.70627 -0.41158 -2.39403 1.77130 -2.35624 1.80872 -0.11130 -2.22951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.001734 0.000511 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.428782e-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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3997 1.3994 1.3874 1.5277 1.0216 1.0104 1.5254 1.5823 0.9629 0.9614 0.9731 0.9878 0.9619 1.7342 0.992 0.9625 1.6775 0.9849 1.7342 0.9721 0.9618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 111.8113 111.4367 106.5874 111.0781 106.5598 109.1123 113.3248 113.3667 110.4971 105.4474 119.605 107.0317 112.7877 114.6716 107.0348 120.0184 106.7479 108.3277 115.7695 105.0994 99.182 108.7 105.745 121.7357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 11 13 17 5 5 11 13 6 7 12 14 18 6 7 12 14 13 11 19 17 21 13 11 19 17 10 3 1 2 1 10 3 1 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.6904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.069 163.7576 172.9526 169.3093 179.5554 175.0331 182.5861 178.4205 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 -64.3731 168.6364 176.0868 49.0963 56.0783 -70.9122 -0.1925 -119.801 -126.6203 113.7712 85.4018 -36.949 -145.3614 92.2878 85.3266 -23.3774 -149.8474 101.4486 97.7775 -23.5716 -137.1496 101.5013 -135.0214 103.599 -6.4011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0204453927 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.668,.5632,.2983;.5202,.0498,1.5834;.7842,1.9463,.3252;1.7457,-.0229,-.3416;-.6024,.2334,-.4699;-.7107,-.7787,-.6621;-.705,.7671,-1.3306;2.3998,1.8603,-2.4128;-2.4931,-3.6254,1.3339;-.7543,-.7957,2.6703;-.7044,1.6117,-2.6192;.1982,2.0071,-2.6585;-.7883,-2.2273,-.8809;-1.0964,-2.7036,-.0607;-1.3168,2.3496,-2.5767;.0904,-2.5635,-1.0745;-1.5636,-3.3903,1.3317;-1.4481,-2.738,2.0606;1.7921,2.5992,-2.3215;1.6984,2.7043,-1.3665;-1.2185,-1.4743,3.1808;-.6131,-1.7104,3.8865; 0.000000 1.391826 0.000000 1.388148 2.291209 0.000000 1.383666 2.283240 2.290557 0.000000 1.520747 2.347316 2.342780 2.365528 0.000000 2.150306 2.691444 3.261067 2.589981 1.035800 0.000000 2.140032 3.241462 2.519840 2.758259 1.017943 1.684086 0.000000 3.468610 4.772921 3.180247 2.874668 3.928708 4.438909 3.464932 0.000000 5.348832 4.759096 6.542311 5.809788 4.660351 3.907090 5.439780 8.250531 0.000000 3.081564 1.876221 3.922338 3.989854 3.307986 3.332765 4.295567 6.545226 3.580064 0.000000 3.390287 4.647692 3.316150 3.723164 2.555323 3.089306 1.540720 3.120919 6.801037 5.811766 0.000000 3.323791 4.682782 3.041205 3.447210 2.928659 3.545706 2.028964 2.220079 7.410001 6.095785 0.986204 0.000000 3.361324 3.601422 4.620177 3.401762 2.501676 1.467122 3.029088 5.405482 3.125130 3.829071 4.215018 4.697164 0.000000 3.730151 3.591283 5.030552 3.916994 3.006190 2.053254 3.716361 6.211642 2.178431 3.348947 5.032012 5.533105 0.997246 0.000000 3.923731 5.096095 3.605176 4.472477 3.070429 3.717390 2.105115 3.752210 7.237270 6.143311 0.959906 1.555382 4.909490 5.649232 0.000000 3.463290 3.752103 4.772628 3.119603 2.944099 1.999326 3.433743 5.166614 3.688176 4.226340 4.522112 4.838476 0.960561 1.567115 5.326829 0.000000 4.655994 4.029797 5.916402 5.009106 4.159390 3.394623 5.010866 7.569547 0.958803 3.029644 6.431766 6.939562 2.617106 1.621303 6.948611 3.034645 0.000000 4.299093 3.445819 5.471517 4.831530 3.993474 3.434569 4.933384 7.480792 1.551600 2.150781 6.432233 6.891771 3.057565 2.150541 6.885196 3.496629 0.984915 0.000000 3.503159 4.833866 2.906418 3.285940 3.841794 4.519689 3.251778 0.961044 8.394729 6.551924 2.701140 1.733348 5.659444 6.447822 3.129292 5.577104 7.776944 7.628131 0.000000 2.901250 4.139666 2.066920 2.913738 3.493278 4.293110 3.087125 1.516229 8.057686 5.878874 2.921700 2.098972 5.544389 6.225837 3.268276 5.515441 7.420558 7.159925 0.965351 0.000000 4.002428 2.810201 4.885233 4.827101 4.077174 3.938295 5.063635 7.449814 3.108571 0.967789 6.589970 6.944383 4.153299 3.468957 6.912371 4.583378 2.685049 1.704332 7.478830 6.829847 0.000000 4.436917 3.112341 5.292138 5.127306 4.770381 4.644134 5.776212 7.842745 3.703713 1.528319 7.305388 7.570655 4.798591 4.098854 7.664970 5.082769 3.201963 2.255512 7.930803 7.240626 0.959264 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.4997,-.7966,.1717;.688,-1.5211,.1302;-1.5245,-1.4843,-.4637;-.8348,-.4811,1.4765;-.2721,.4905,-.6055;.3834,1.1399,-.1348;-1.134,.9755,-.8466;-3.6582,.0406,1.3352;4.255,1.5811,-.4194;2.3933,-1.4681,-.6505;-2.5116,1.6165,-1.1023;-3.1377,1.0924,-.5493;1.328,1.9923,.5955;2.2685,1.6859,.4685;-2.8049,1.5102,-2.0101;1.1475,1.9269,1.5367;3.7574,1.088,.2352;3.6788,.1722,-.1186;-3.9249,-.1067,.4238;-3.3999,-.8692,.1501;3.3507,-1.3739,-.7564;3.7287,-2.0801,-.2285; 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0.000000 1.399741 0.000000 1.399396 2.318009 0.000000 1.387446 2.303004 2.297795 0.000000 1.527659 2.348170 2.347480 2.376281 0.000000 2.147856 2.651059 3.259400 2.630801 1.021605 0.000000 2.139866 3.243334 2.538959 2.731449 1.010397 1.669571 0.000000 3.665255 4.965469 3.236847 3.119312 4.181175 4.787603 3.693861 0.000000 5.530620 4.911896 6.633723 6.157561 4.753204 4.049191 5.493793 8.799918 0.000000 3.012483 1.793989 3.824616 3.970538 3.257163 3.265470 4.242071 6.672503 3.712411 0.000000 3.415414 4.688695 3.371104 3.676895 2.588401 3.116320 1.582332 3.239163 6.871648 5.802194 0.000000 3.352148 4.720717 3.059678 3.443230 2.969925 3.617911 2.076542 2.320949 7.550616 6.061412 0.987752 0.000000 3.441166 3.598240 4.700708 3.570783 2.546482 1.525392 3.068924 5.937927 3.268535 3.772537 4.286950 4.863775 0.000000 3.865123 3.669098 5.133235 4.174525 3.057952 2.117324 3.739427 6.752549 2.313449 3.369475 5.076999 5.673527 0.992002 0.000000 4.109011 5.311437 3.869355 4.546880 3.198943 3.775485 2.220989 3.873811 7.252357 6.284124 0.961881 1.567622 4.943994 5.660354 0.000000 3.654531 3.813012 4.989265 3.428647 3.078872 2.116314 3.575417 5.895026 3.824322 4.175462 4.696856 5.148165 0.962457 1.571557 5.460909 0.000000 4.819597 4.161026 6.008109 5.346367 4.205478 3.465190 5.021822 8.117482 0.961416 3.103833 6.466104 7.060988 2.664567 1.677510 6.951670 3.104692 0.000000 4.438253 3.569964 5.537991 5.119857 4.031658 3.483758 4.941707 7.943640 1.562070 2.244256 6.470312 6.987638 3.079968 2.196161 6.941204 3.540027 0.984898 0.000000 3.453474 4.783052 2.780979 3.285229 3.820313 4.567248 3.244173 0.962911 8.557053 6.400808 2.696130 1.734245 5.864268 6.637033 3.184988 5.977503 7.942619 7.727430 0.000000 2.735778 3.978721 1.878949 2.781201 3.360753 4.195174 2.998944 1.536196 8.056253 5.608474 2.920552 2.119119 5.573845 6.248618 3.433703 5.723885 7.421311 7.108129 0.972122 0.000000 3.942718 2.754951 4.766155 4.861949 3.990466 3.853477 4.965393 7.607792 3.180577 0.973113 6.532968 6.879527 4.080241 3.458273 6.967975 4.520469 2.708180 1.734242 7.325103 6.550967 0.000000 4.487333 3.158474 5.255641 5.312490 4.776070 4.665821 5.766386 8.120386 3.831705 1.542695 7.333542 7.603134 4.850288 4.216803 7.798456 5.167670 3.345586 2.384810 7.886860 7.063835 0.961781 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5522,-.7891,.2216;.6355,-1.5298,.2276;-1.553,-1.4172,-.5281;-.9889,-.5206,1.5109;-.2407,.5288,-.4855;.4386,1.1053,.0143;-1.0653,1.0679,-.7098;-4.0564,-.1483,1.0845;4.4127,1.4807,-.6646;2.2694,-1.5467,-.513;-2.4458,1.8082,-.9331;-3.1321,1.2033,-.5604;1.4974,1.9252,.7448;2.4224,1.6631,.5004;-2.7247,2.0348,-1.8253;1.4393,1.8922,1.7049;3.9031,1.038,.0199;3.7642,.1115,-.284;-3.9473,-.1639,.1279;-3.2749,-.8457,-.0393;3.2074,-1.4612,-.7573;3.6332,-2.2644,-.4432; 1.3212327 0.4734918 0.4015810 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.40D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 5.47331564e-01 5.56739669e-01 -1.89949527e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.002907469 0.000387015 0.001079002 -0.003351816 -0.004643672 0.006937912 0.000844251 0.007759891 -0.003318979 0.005786045 -0.002660744 -0.005447322 -0.002536772 -0.000361691 -0.001896116 0.000822270 0.003352405 0.000947463 0.000754366 -0.001512335 0.003118845 0.003255913 -0.002021717 -0.000513618 -0.003318820 -0.002065070 0.000662320 0.003350513 0.004065461 -0.002135063 -0.000429272 -0.001365532 -0.000541911 0.001108394 0.001620075 -0.001025994 -0.001125286 -0.000564803 -0.000390375 0.000428661 -0.000795634 -0.000676222 -0.002216858 0.002206600 -0.001210035 0.002443969 -0.001741586 -0.001246292 0.001034557 -0.000512912 -0.001575426 -0.000598620 0.000734370 0.002171368 -0.002396228 0.000191700 -0.002423990 -0.000236595 0.000094254 0.005469151 -0.002639797 -0.002052361 -0.001347747 0.001928596 -0.000113716 0.003363030 0.007759891 0.002589550 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.548304554840 -783.548305325742 -0.000000770902 -783.548305326166 -0.000000000424 -783.548305334566 -0.000000008400 -783.548305334726 -0.000000000160 -783.548305334706 0.000000000020 -783.548305335 6 7.811817667148e+02 -3.175221742925e+03 9.527317764334e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT12888.500S Fri Sep 30 02:02:21 2022 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 B F F F O H H H H H O H O H H H O H O H O H 0.896550 -0.393617 -0.367504 -0.373976 -0.895732 0.551321 0.528695 0.261226 0.275192 0.336122 -0.683648 0.412743 -0.711168 0.467590 0.279285 0.272579 -0.693765 0.420810 -0.533925 0.284371 -0.602212 0.269063 -0.00000 -24.65394 -24.65202 -24.64086 -19.17591 -19.15124 -19.14880 -19.14594 -19.14448 -19.13997 -6.87155 -1.20890 -1.16896 -1.15960 -1.07654 -1.04552 -1.04172 -1.03437 -1.02908 -1.02092 -0.60231 -0.59781 -0.56701 -0.56557 -0.56178 -0.55456 -0.55288 -0.52982 -0.50900 -0.50393 -0.45516 -0.44288 -0.43489 -0.42221 -0.41637 -0.41160 -0.40861 -0.39697 -0.39209 -0.38425 -0.37439 -0.36600 -0.35296 -0.34608 -0.33946 -0.33906 -0.33721 -0.01363 -0.00003 0.02246 0.02679 0.04231 0.05821 0.07132 0.09241 0.10491 0.11012 0.11958 0.12641 0.12942 0.13567 0.14273 0.14626 0.15726 0.16034 0.16892 0.17646 0.18000 0.18914 0.19140 0.19979 0.20649 0.21332 0.21875 0.23211 0.23396 0.24053 0.24740 0.25794 0.26205 0.26587 0.27369 0.28224 0.29254 0.29413 0.30358 0.30711 0.31462 0.32436 0.33417 0.33698 0.34206 0.35882 0.36367 0.37253 0.37692 0.38455 0.39261 0.42964 0.46056 0.46616 0.47623 0.48505 0.48817 0.49809 0.51068 0.52528 0.54510 0.55426 0.56096 0.57644 0.58216 0.59516 0.61258 0.62733 0.63795 0.66722 0.67120 0.76391 0.92086 0.92185 0.92771 0.94224 0.95250 0.95709 0.96538 0.98420 0.99250 1.00032 1.01311 1.03229 1.03657 1.05680 1.06396 1.06847 1.07404 1.09404 1.10548 1.16135 1.22345 1.23197 1.24301 1.24754 1.26186 1.28630 1.28942 1.30098 1.31702 1.32295 1.33654 1.35378 1.36778 1.37017 1.38063 1.38638 1.39447 1.40364 1.41830 1.43807 1.44677 1.45343 1.45664 1.47017 1.47955 1.50280 1.51411 1.55382 1.56377 1.57510 1.58504 1.60897 1.62431 1.65995 1.71160 1.71638 1.74227 1.75746 1.76723 1.79228 1.86356 1.96035 1.97601 1.97736 2.00071 2.00827 2.01597 2.03216 2.03709 2.09294 2.18536 2.24560 2.25764 2.27873 2.29371 2.30524 2.31180 2.36644 2.37428 2.40152 2.48507 2.49365 2.51539 2.53795 2.56107 2.65598 2.66646 2.68700 2.69685 2.72425 2.80178 2.84529 3.07935 3.08820 3.09170 3.10266 3.11193 3.13576 3.14837 3.17147 3.18757 3.21428 3.23417 3.25339 3.27992 3.28150 3.29325 3.30517 3.30597 3.43099 3.62382 3.65300 3.68402 3.70885 3.72388 3.76442 3.77262 3.79623 3.80578 3.81807 3.83000 3.83342 3.86258 3.86484 3.87524 3.89172 3.89545 3.90377 3.92367 3.96884 3.97865 4.08513 4.24808 4.27073 4.38743 4.63998 4.66994 4.95308 4.95954 4.96542 4.97636 4.99084 5.07089 5.31973 5.35350 5.36672 5.37312 5.37780 5.50759 5.60111 5.63339 5.63558 5.64565 5.66225 5.76646 6.31073 6.31898 6.37647 6.39194 6.42023 6.44671 6.50294 6.58954 6.69981 14.54991 49.85055 49.85475 49.87678 49.88571 49.91001 49.93893 66.82774 66.83073 66.84808 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 B F F F O H H H H H O H O H H H O H O H O H 0.873540 -0.379621 -0.365036 -0.350932 -0.855866 0.552405 0.519920 0.263940 0.277484 0.337248 -0.687711 0.412620 -0.705781 0.449163 0.285397 0.274163 -0.689269 0.412833 -0.565707 0.293681 -0.630739 0.278267 -0.00000 5.65810769e-01 6.20012998e-01 -1.97577410e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4381 1.5759 -0.5022 2.1918 -49.1914 -59.7007 -56.8814 -4.7559 -1.8550 -3.5608 6.0665 -4.4429 -1.6236 -4.7559 -1.8550 -3.5608 42.1821 -23.1166 1.1588 22.0101 -0.4089 -6.4149 -16.0770 20.3978 -4.1180 4.3153 -2067.0484 -656.2354 -214.7830 -46.5614 -170.6099 -44.2913 -14.8516 37.8464 -8.8020 -364.7070 -344.7756 -119.7356 -77.9522 9.2693 -2.8686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5483053 5.391E-9 8.404E-6 0.7157422,-2.7277205,2.0119783,0.1983668,-1.2997398,-5.4808312 C01 [X(B1F3H12O6)] -0.6482302 -0.5524604 -0.1348329 0.000008961 0.000025835 0.000012765 0.000001781 -0.000002268 0.000000559 -0.000002096 -0.000013388 0.000001844 0.000006291 -0.000003578 -0.000005187 -0.000004782 -0.000009664 0.000013722 -0.000006929 -0.000019505 -0.000007027 0.000000058 0.000015251 -0.000023631 0.000005031 0.000005002 0.000000273 -0.000002675 -0.000000583 0.000008234 0.000006347 0.000006308 0.000001295 -0.000009562 -0.000014458 0.000009431 0.000007600 0.000010646 0.000003843 -0.000001728 0.000012443 -0.000001641 0.000001407 0.000001158 0.000006524 0.000000738 0.000005178 -0.000001948 0.000002180 0.000002068 -0.000002114 -0.000003861 -0.000009141 -0.000010719 -0.000000306 0.000000679 0.000003898 -0.000005119 -0.000012644 -0.000009034 0.000002184 0.000002370 0.000004404 -0.000008450 0.000009780 -0.000005882 0.000002930 -0.000011489 0.000000390 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7785,.5278,.2569;.6901,-.0606,1.5238;.8179,1.9246,.3339;1.8628,.0366,-.4558;-.5097,.1687,-.4816;-.6123,-.8334,-.6521;-.6386,.6884,-1.3385;2.4587,2.3874,-2.4176;-2.7763,-3.5397,1.4427;-.4968,-.8527,2.6112;-.6568,1.5386,-2.6729;.1705,2.0778,-2.6526;-.7758,-2.3376,-.8455;-1.1905,-2.7828,-.062;-1.3844,2.1452,-2.8399;.0409,-2.809,-1.0382;-1.8333,-3.3658,1.3736;-1.608,-2.7325,2.0935;1.6485,2.8383,-2.1579;1.5794,2.7019,-1.1979;-1.0745,-1.4441,3.1245;-.6076,-1.6152,3.9477; Gaussian 16 GINC-CIBELES17 LAMSABHI Optimization 6Agua-BF3 CONF76 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7785,.5278,.2569;.6901,-.0606,1.5238;.8179,1.9246,.3339;1.8628,.0366,-.4558;-.5097,.1687,-.4816;-.6123,-.8334,-.6521;-.6386,.6884,-1.3385;2.4587,2.3874,-2.4176;-2.7763,-3.5397,1.4427;-.4968,-.8527,2.6112;-.6568,1.5386,-2.6729;.1705,2.0778,-2.6526;-.7758,-2.3376,-.8455;-1.1905,-2.7828,-.062;-1.3844,2.1452,-2.8399;.0409,-2.809,-1.0382;-1.8333,-3.3658,1.3736;-1.608,-2.7325,2.0935;1.6485,2.8383,-2.1579;1.5794,2.7019,-1.1979;-1.0745,-1.4441,3.1245;-.6076,-1.6152,3.9477; Optimization 6Agua-BF3 CONF76 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF76/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 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 19 14 16 17 18 21 20 22 1.3997 1.3994 1.3874 1.5277 1.0216 1.0104 1.5254 1.5823 0.9629 0.9614 0.9731 0.9878 0.9619 1.7342 0.992 0.9625 1.6775 0.9849 1.7342 0.9721 0.9618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 14 8 8 12 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 14 18 18 12 20 20 18 22 22 111.8113 111.4367 106.5874 111.0781 106.5598 109.1123 113.3248 113.3667 110.4971 105.4474 119.605 107.0317 112.7877 114.6716 107.0348 120.0184 106.7479 108.3277 115.7695 105.0994 99.182 108.7 105.745 121.7357 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 11 13 17 5 5 11 13 17 6 7 12 14 18 6 7 12 14 18 13 11 19 17 21 13 11 19 17 21 10 3 1 2 1 10 3 1 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.6904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.069 163.7576 172.9526 169.3093 179.5554 175.0331 182.5861 178.4205 179.3433 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 17 17 17 17 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 9 18 9 18 10 22 10 22 -64.3731 168.6364 176.0868 49.0963 56.0783 -70.9122 -0.1925 -119.801 -126.6203 113.7712 85.4018 -36.949 -145.3614 92.2878 85.3266 -23.3774 -149.8474 101.4486 97.7775 -23.5716 -137.1496 101.5013 -135.0214 103.599 -6.4011 -127.7807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00071 0.00094 0.00102 0.00308 0.00413 0.00471 0.00567 0.00749 0.00839 0.01145 0.01394 0.01489 0.01571 0.01754 0.01862 0.01972 0.02255 0.02503 0.02546 0.02668 0.02769 0.02829 0.03193 0.03480 0.03610 0.03884 0.04415 0.05342 0.05997 0.06541 0.06927 0.07698 0.08368 0.09659 0.10202 0.10612 0.12191 0.13469 0.13913 0.18775 0.20735 0.29616 0.30436 0.34569 0.37088 0.38429 0.40528 0.43617 0.45304 0.46428 0.48894 0.49452 0.53778 0.53894 0.54072 0.54160 0.54230 0.94673 1.85909 Angle between quadratic step and forces= 68.25 degrees. 1 2 0.00108823 0.00000062 0.00000052 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.64513 2.64447 2.62189 2.88686 1.93055 1.90937 2.88257 2.99017 1.81964 1.81681 1.83892 1.86658 1.81769 3.27725 1.87461 1.81878 3.17004 1.86119 3.27724 1.83704 1.81750 1.95147 1.94494 1.86030 1.93868 1.85982 1.90437 1.97789 1.97862 1.92854 1.84041 2.08750 1.86806 1.96852 2.00140 1.86811 2.09472 1.86310 1.89068 2.02056 1.83433 1.73105 1.89717 1.84560 2.12469 3.10128 3.05553 2.85811 3.01859 2.95500 3.13383 3.05490 3.18673 3.11402 3.13013 -1.12352 2.94326 3.07330 0.85689 0.97875 -1.23765 -0.00336 -2.09092 -2.20994 1.98568 1.49054 -0.64488 -2.53704 1.61073 1.48923 -0.40801 -2.61533 1.77061 1.70654 -0.41140 -2.39371 1.77153 -2.35657 1.80814 -0.11172 -2.23019 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00002 -0.00006 0.00004 0.00006 0.00008 0.00010 -0.00034 -0.00040 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00031 0.00000 0.00001 0.00007 0.00003 0.00000 0.00001 0.00002 -0.00000 -0.00003 0.00002 0.00003 0.00001 -0.00003 0.00004 0.00001 -0.00009 -0.00005 0.00008 -0.00003 0.00020 -0.00030 0.00003 0.00070 0.00000 -0.00062 0.00108 0.00013 0.00014 0.00052 -0.00010 -0.00172 0.00012 0.00027 0.00006 -0.00024 0.00031 0.00023 -0.00006 0.00014 0.00006 0.00046 -0.00096 -0.00088 -0.00098 -0.00090 -0.00100 -0.00092 0.00081 0.00079 0.00084 0.00082 0.00056 0.00059 0.00042 0.00046 0.00064 0.00013 0.00066 0.00016 0.00042 0.00049 0.00010 0.00016 -0.00074 0.00025 -0.00007 0.00092 0.00002 -0.00006 0.00004 0.00006 0.00008 0.00010 -0.00034 -0.00040 -0.00001 0.00000 0.00002 0.00003 0.00001 -0.00031 0.00000 0.00001 0.00007 0.00003 0.00000 0.00001 0.00002 -0.00000 -0.00003 0.00002 0.00003 0.00001 -0.00003 0.00004 0.00001 -0.00009 -0.00005 0.00008 -0.00003 0.00020 -0.00030 0.00003 0.00070 0.00000 -0.00062 0.00108 0.00013 0.00014 0.00052 -0.00010 -0.00172 0.00012 0.00027 0.00006 -0.00024 0.00031 0.00023 -0.00006 0.00014 0.00006 0.00046 -0.00096 -0.00088 -0.00098 -0.00090 -0.00100 -0.00092 0.00081 0.00079 0.00084 0.00082 0.00056 0.00059 0.00042 0.00046 0.00064 0.00013 0.00066 0.00016 0.00042 0.00049 0.00010 0.00016 -0.00074 0.00025 -0.00007 0.00092 2.64515 2.64442 2.62193 2.88692 1.93064 1.90948 2.88224 2.98977 1.81963 1.81682 1.83894 1.86661 1.81770 3.27693 1.87461 1.81879 3.17010 1.86122 3.27724 1.83705 1.81752 1.95147 1.94491 1.86032 1.93871 1.85983 1.90433 1.97794 1.97863 1.92845 1.84036 2.08758 1.86802 1.96872 2.00109 1.86814 2.09542 1.86310 1.89005 2.02164 1.83446 1.73119 1.89769 1.84550 2.12297 3.10140 3.05580 2.85817 3.01835 2.95532 3.13406 3.05485 3.18687 3.11409 3.13059 -1.12448 2.94238 3.07232 0.85600 0.97775 -1.23857 -0.00254 -2.09013 -2.20910 1.98650 1.49110 -0.64429 -2.53662 1.61118 1.48987 -0.40788 -2.61467 1.77077 1.70696 -0.41092 -2.39362 1.77169 -2.35731 1.80839 -0.11179 -2.22927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000007 0.002905 0.001088 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.703586e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 657.7798967020 22 22 22 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) -0.0200022601 0.000000 1.399741 0.000000 1.399396 2.318009 0.000000 1.387446 2.303004 2.297795 0.000000 1.527659 2.348170 2.347480 2.376281 0.000000 2.147856 2.651059 3.259400 2.630801 1.021605 0.000000 2.139866 3.243334 2.538959 2.731449 1.010397 1.669571 0.000000 3.665255 4.965469 3.236847 3.119312 4.181175 4.787603 3.693861 0.000000 5.530620 4.911896 6.633723 6.157561 4.753204 4.049191 5.493793 8.799918 0.000000 3.012483 1.793989 3.824616 3.970538 3.257163 3.265470 4.242071 6.672503 3.712411 0.000000 3.415414 4.688695 3.371104 3.676895 2.588401 3.116320 1.582332 3.239163 6.871648 5.802194 0.000000 3.352148 4.720717 3.059678 3.443230 2.969925 3.617911 2.076542 2.320949 7.550616 6.061412 0.987752 0.000000 3.441166 3.598240 4.700708 3.570783 2.546482 1.525392 3.068924 5.937927 3.268535 3.772537 4.286950 4.863775 0.000000 3.865123 3.669098 5.133235 4.174525 3.057952 2.117324 3.739427 6.752549 2.313449 3.369475 5.076999 5.673527 0.992002 0.000000 4.109011 5.311437 3.869355 4.546880 3.198943 3.775485 2.220989 3.873811 7.252357 6.284124 0.961881 1.567622 4.943994 5.660354 0.000000 3.654531 3.813012 4.989265 3.428647 3.078872 2.116314 3.575417 5.895026 3.824322 4.175462 4.696856 5.148165 0.962457 1.571557 5.460909 0.000000 4.819597 4.161026 6.008109 5.346367 4.205478 3.465190 5.021822 8.117482 0.961416 3.103833 6.466104 7.060988 2.664567 1.677510 6.951670 3.104692 0.000000 4.438253 3.569964 5.537991 5.119857 4.031658 3.483758 4.941707 7.943640 1.562070 2.244256 6.470312 6.987638 3.079968 2.196161 6.941204 3.540027 0.984898 0.000000 3.453474 4.783052 2.780979 3.285229 3.820313 4.567248 3.244173 0.962911 8.557053 6.400808 2.696130 1.734245 5.864268 6.637033 3.184988 5.977503 7.942619 7.727430 0.000000 2.735778 3.978721 1.878949 2.781201 3.360753 4.195174 2.998944 1.536196 8.056253 5.608474 2.920552 2.119119 5.573845 6.248618 3.433703 5.723885 7.421311 7.108129 0.972122 0.000000 3.942718 2.754951 4.766155 4.861949 3.990466 3.853477 4.965393 7.607792 3.180577 0.973113 6.532968 6.879527 4.080241 3.458273 6.967975 4.520469 2.708180 1.734242 7.325103 6.550967 0.000000 4.487333 3.158474 5.255641 5.312490 4.776070 4.665821 5.766386 8.120386 3.831705 1.542695 7.333542 7.603134 4.850288 4.216803 7.798456 5.167670 3.345586 2.384810 7.886860 7.063835 0.961781 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5522,-.7891,.2216;.6355,-1.5298,.2276;-1.553,-1.4172,-.5281;-.9889,-.5206,1.5109;-.2407,.5288,-.4855;.4386,1.1053,.0143;-1.0653,1.0679,-.7098;-4.0564,-.1483,1.0845;4.4127,1.4807,-.6646;2.2694,-1.5467,-.513;-2.4458,1.8082,-.9331;-3.1321,1.2033,-.5604;1.4974,1.9252,.7448;2.4224,1.6631,.5004;-2.7247,2.0348,-1.8253;1.4393,1.8922,1.7049;3.9031,1.038,.0199;3.7642,.1115,-.284;-3.9473,-.1639,.1279;-3.2749,-.8457,-.0393;3.2074,-1.4612,-.7573;3.6332,-2.2644,-.4432; 1.3212327 0.4734918 0.4015810 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= 292 RedAO= T EigKep= 2.40D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548305334711 -783.548305335 1 7.811817695762e+02 -3.175221765624e+03 9.527317962712e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.13D+01 9.56D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.42D+00 1.94D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.70D-02 1.97D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.05D-04 1.05D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.87D-07 4.61D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.64D-10 9.57D-07. 6 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.21D-13 3.96D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 9.82D-17 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 75.915 -0.108 64.916 -0.397 -0.289 58.785 80.906 -0.502 75.264 -0.860 -0.480 74.766 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3241.800S Fri Sep 30 02:09:46 2022 -24.65394 -24.65202 -24.64086 -19.17591 -19.15124 -19.14880 -19.14594 -19.14448 -19.13997 -6.87155 -1.20890 -1.16896 -1.15960 -1.07654 -1.04552 -1.04172 -1.03437 -1.02908 -1.02092 -0.60231 -0.59781 -0.56701 -0.56557 -0.56178 -0.55456 -0.55288 -0.52982 -0.50900 -0.50393 -0.45516 -0.44288 -0.43489 -0.42221 -0.41637 -0.41160 -0.40861 -0.39697 -0.39209 -0.38425 -0.37439 -0.36600 -0.35296 -0.34608 -0.33946 -0.33906 -0.33721 -0.01363 -0.00003 0.02246 0.02679 0.04231 0.05821 0.07132 0.09241 0.10491 0.11012 0.11958 0.12641 0.12942 0.13567 0.14273 0.14626 0.15726 0.16034 0.16892 0.17646 0.18000 0.18914 0.19140 0.19979 0.20649 0.21332 0.21875 0.23211 0.23396 0.24053 0.24740 0.25794 0.26205 0.26587 0.27369 0.28224 0.29254 0.29413 0.30358 0.30711 0.31462 0.32436 0.33417 0.33698 0.34206 0.35882 0.36367 0.37253 0.37692 0.38455 0.39261 0.42964 0.46056 0.46616 0.47623 0.48505 0.48817 0.49809 0.51068 0.52528 0.54510 0.55426 0.56096 0.57644 0.58216 0.59516 0.61258 0.62733 0.63795 0.66722 0.67120 0.76391 0.92086 0.92185 0.92771 0.94224 0.95250 0.95709 0.96538 0.98420 0.99250 1.00032 1.01311 1.03229 1.03657 1.05680 1.06396 1.06847 1.07404 1.09404 1.10548 1.16135 1.22345 1.23197 1.24301 1.24754 1.26186 1.28630 1.28942 1.30098 1.31702 1.32295 1.33654 1.35378 1.36778 1.37017 1.38063 1.38638 1.39447 1.40364 1.41830 1.43807 1.44677 1.45343 1.45664 1.47017 1.47955 1.50280 1.51411 1.55382 1.56377 1.57510 1.58504 1.60897 1.62431 1.65995 1.71160 1.71638 1.74227 1.75746 1.76723 1.79228 1.86356 1.96035 1.97601 1.97736 2.00071 2.00827 2.01597 2.03216 2.03709 2.09294 2.18536 2.24560 2.25764 2.27873 2.29371 2.30524 2.31180 2.36644 2.37428 2.40152 2.48507 2.49365 2.51539 2.53795 2.56107 2.65598 2.66646 2.68700 2.69685 2.72425 2.80178 2.84529 3.07935 3.08820 3.09170 3.10266 3.11193 3.13576 3.14837 3.17147 3.18757 3.21428 3.23417 3.25339 3.27992 3.28150 3.29325 3.30517 3.30597 3.43099 3.62382 3.65300 3.68402 3.70885 3.72388 3.76442 3.77262 3.79623 3.80578 3.81807 3.83000 3.83342 3.86258 3.86484 3.87524 3.89172 3.89545 3.90377 3.92367 3.96884 3.97865 4.08513 4.24808 4.27073 4.38743 4.63998 4.66994 4.95308 4.95954 4.96542 4.97636 4.99084 5.07089 5.31973 5.35350 5.36672 5.37312 5.37780 5.50759 5.60111 5.63339 5.63558 5.64565 5.66225 5.76646 6.31073 6.31898 6.37647 6.39194 6.42023 6.44671 6.50294 6.58954 6.69981 14.54991 49.85055 49.85475 49.87678 49.88571 49.91001 49.93893 66.82774 66.83073 66.84808 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 B F F F O H H H H H O H O H H H O H O H O H 0.873541 -0.379621 -0.365036 -0.350932 -0.855866 0.552405 0.519920 0.263940 0.277484 0.337248 -0.687711 0.412620 -0.705781 0.449163 0.285397 0.274164 -0.689269 0.412833 -0.565707 0.293681 -0.630739 0.278267 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.873541 -0.379621 -0.365036 -0.350932 0.216458 0.010306 0.017545 0.001048 -0.008085 -0.015224 0.00000 5.65810634e-01 6.20012744e-01 -1.97577183e-01 7.59145302e+01 -1.08201340e-01 6.49156670e+01 -3.96574304e-01 -2.89253938e-01 5.87851767e+01 -4.1933 -0.0011 0.0009 0.0011 0.4272 3.7583 13.9735 23.3156 33.5567 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9687 23.3086 33.5541 37.6834 58.3755 71.4564 77.7314 97.9334 154.7757 183.3063 205.6752 223.0892 229.7489 240.3899 257.0960 271.0743 271.4142 299.0630 306.5096 350.1206 359.1831 373.5924 380.9142 400.6159 446.7401 490.6433 494.8827 511.1496 535.4581 559.5717 617.7397 630.1483 736.8896 822.9340 903.4768 926.4785 927.7215 1013.2074 1071.0605 1098.2886 1232.8679 1333.5959 1638.1410 1642.5467 1649.6767 1659.4617 1676.2866 1731.2287 2754.9154 2968.8877 3291.1718 3383.5737 3438.3425 3677.4873 3696.0793 3871.9258 3874.1358 3879.7948 3885.3401 3886.8077 7.4387 5.8070 5.7578 5.8031 6.1343 5.2812 5.8067 8.0305 5.5244 6.1917 1.0875 3.5830 2.1338 2.1793 1.4346 2.8886 4.5758 1.3023 3.6438 1.9542 1.2107 1.4044 1.5814 4.1806 1.1013 4.7452 3.1460 6.7436 1.3146 1.3172 1.1191 1.0863 11.9136 1.0640 1.0807 1.8752 2.0250 1.2517 2.7264 4.3607 1.2095 1.2319 1.0827 1.0828 1.0760 1.0754 1.0705 1.0618 1.0964 1.0641 1.0661 1.0640 1.0631 1.0567 1.0557 1.0665 1.0715 1.0671 1.0675 1.0709 0.0009 0.0019 0.0038 0.0049 0.0123 0.0159 0.0207 0.0454 0.0780 0.1226 0.0271 0.1051 0.0664 0.0742 0.0559 0.1251 0.1986 0.0686 0.2017 0.1411 0.0920 0.1155 0.1352 0.3953 0.1295 0.6730 0.4540 1.0381 0.2221 0.2430 0.2516 0.2542 3.8115 0.4245 0.5197 0.9483 1.0269 0.7571 1.8428 3.0992 1.0832 1.2909 1.7118 1.7212 1.7253 1.7449 1.7723 1.8750 4.9027 5.5262 6.8036 7.1773 7.4049 8.4197 8.4971 9.4200 9.4752 9.4641 9.4943 9.5319 1.6199 1.0707 3.5366 1.9262 3.4377 3.8802 0.8640 1.5613 0.7731 29.3861 80.0034 14.8780 134.4330 24.1682 83.9671 58.4807 34.3373 106.1109 46.1251 77.2348 93.8481 64.1416 24.1851 72.0546 31.9591 20.2174 17.3317 21.4283 30.9778 84.8664 178.7992 202.5755 6.3001 124.1126 121.5295 180.6233 386.8777 192.3729 271.2676 221.4873 336.7694 98.6707 78.4105 109.4554 20.7020 43.2848 43.4283 35.8617 2822.7823 1274.0442 1052.7804 783.7899 861.4710 583.8381 196.0737 68.3715 125.2672 74.8295 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0.000001391 0.000001143 0.000006554 0.000000715 0.000005195 -0.000001949 0.000002184 0.000002071 -0.000002116 -0.000003863 -0.000009117 -0.000010704 -0.000000316 0.000000653 0.000003877 -0.000005111 -0.000012658 -0.000009035 0.000002189 0.000002371 0.000004396 -0.000008449 0.000009789 -0.000005898 0.000002941 -0.000011494 0.000000402 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7785,.5278,.2569;.6901,-.0606,1.5238;.8179,1.9246,.3339;1.8628,.0366,-.4558;-.5097,.1687,-.4816;-.6123,-.8334,-.6521;-.6386,.6884,-1.3385;2.4587,2.3874,-2.4176;-2.7763,-3.5397,1.4427;-.4968,-.8527,2.6112;-.6568,1.5386,-2.6729;.1705,2.0778,-2.6526;-.7758,-2.3376,-.8455;-1.1905,-2.7828,-.062;-1.3844,2.1452,-2.8399;.0409,-2.809,-1.0382;-1.8333,-3.3658,1.3736;-1.608,-2.7325,2.0935;1.6485,2.8383,-2.1579;1.5794,2.7019,-1.1979;-1.0745,-1.4441,3.1245;-.6076,-1.6152,3.9477; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7785,.5278,.2569;.6901,-.0606,1.5238;.8179,1.9246,.3339;1.8628,.0366,-.4558;-.5097,.1687,-.4816;-.6123,-.8334,-.6521;-.6386,.6884,-1.3385;2.4587,2.3874,-2.4176;-2.7763,-3.5397,1.4427;-.4968,-.8527,2.6112;-.6568,1.5386,-2.6729;.1705,2.0778,-2.6526;-.7758,-2.3376,-.8455;-1.1905,-2.7828,-.062;-1.3844,2.1452,-2.8399;.0409,-2.809,-1.0382;-1.8333,-3.3658,1.3736;-1.608,-2.7325,2.0935;1.6485,2.8383,-2.1579;1.5794,2.7019,-1.1979;-1.0745,-1.4441,3.1245;-.6076,-1.6152,3.9477; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF76 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 657.7798967020 22 22 22 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) -0.0200022601 0.000000 1.399741 0.000000 1.399396 2.318009 0.000000 1.387446 2.303004 2.297795 0.000000 1.527659 2.348170 2.347480 2.376281 0.000000 2.147856 2.651059 3.259400 2.630801 1.021605 0.000000 2.139866 3.243334 2.538959 2.731449 1.010397 1.669571 0.000000 3.665255 4.965469 3.236847 3.119312 4.181175 4.787603 3.693861 0.000000 5.530620 4.911896 6.633723 6.157561 4.753204 4.049191 5.493793 8.799918 0.000000 3.012483 1.793989 3.824616 3.970538 3.257163 3.265470 4.242071 6.672503 3.712411 0.000000 3.415414 4.688695 3.371104 3.676895 2.588401 3.116320 1.582332 3.239163 6.871648 5.802194 0.000000 3.352148 4.720717 3.059678 3.443230 2.969925 3.617911 2.076542 2.320949 7.550616 6.061412 0.987752 0.000000 3.441166 3.598240 4.700708 3.570783 2.546482 1.525392 3.068924 5.937927 3.268535 3.772537 4.286950 4.863775 0.000000 3.865123 3.669098 5.133235 4.174525 3.057952 2.117324 3.739427 6.752549 2.313449 3.369475 5.076999 5.673527 0.992002 0.000000 4.109011 5.311437 3.869355 4.546880 3.198943 3.775485 2.220989 3.873811 7.252357 6.284124 0.961881 1.567622 4.943994 5.660354 0.000000 3.654531 3.813012 4.989265 3.428647 3.078872 2.116314 3.575417 5.895026 3.824322 4.175462 4.696856 5.148165 0.962457 1.571557 5.460909 0.000000 4.819597 4.161026 6.008109 5.346367 4.205478 3.465190 5.021822 8.117482 0.961416 3.103833 6.466104 7.060988 2.664567 1.677510 6.951670 3.104692 0.000000 4.438253 3.569964 5.537991 5.119857 4.031658 3.483758 4.941707 7.943640 1.562070 2.244256 6.470312 6.987638 3.079968 2.196161 6.941204 3.540027 0.984898 0.000000 3.453474 4.783052 2.780979 3.285229 3.820313 4.567248 3.244173 0.962911 8.557053 6.400808 2.696130 1.734245 5.864268 6.637033 3.184988 5.977503 7.942619 7.727430 0.000000 2.735778 3.978721 1.878949 2.781201 3.360753 4.195174 2.998944 1.536196 8.056253 5.608474 2.920552 2.119119 5.573845 6.248618 3.433703 5.723885 7.421311 7.108129 0.972122 0.000000 3.942718 2.754951 4.766155 4.861949 3.990466 3.853477 4.965393 7.607792 3.180577 0.973113 6.532968 6.879527 4.080241 3.458273 6.967975 4.520469 2.708180 1.734242 7.325103 6.550967 0.000000 4.487333 3.158474 5.255641 5.312490 4.776070 4.665821 5.766386 8.120386 3.831705 1.542695 7.333542 7.603134 4.850288 4.216803 7.798456 5.167670 3.345586 2.384810 7.886860 7.063835 0.961781 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5522,-.7891,.2216;.6355,-1.5298,.2276;-1.553,-1.4172,-.5281;-.9889,-.5206,1.5109;-.2407,.5288,-.4855;.4386,1.1053,.0143;-1.0653,1.0679,-.7098;-4.0564,-.1483,1.0845;4.4127,1.4807,-.6646;2.2694,-1.5467,-.513;-2.4458,1.8082,-.9331;-3.1321,1.2033,-.5604;1.4974,1.9252,.7448;2.4224,1.6631,.5004;-2.7247,2.0348,-1.8253;1.4393,1.8922,1.7049;3.9031,1.038,.0199;3.7642,.1115,-.284;-3.9473,-.1639,.1279;-3.2749,-.8457,-.0393;3.2074,-1.4612,-.7573;3.6332,-2.2644,-.4432; 1.3212327 0.4734918 0.4015810 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= 292 RedAO= T EigKep= 2.40D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548305334735 -783.548305335 1 7.811817650010e+02 -3.175221762425e+03 9.527317976469e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT50.300S Fri Sep 30 02:09:53 2022 -24.65394 -24.65202 -24.64086 -19.17591 -19.15124 -19.14880 -19.14594 -19.14448 -19.13997 -6.87155 -1.20890 -1.16896 -1.15960 -1.07654 -1.04552 -1.04172 -1.03437 -1.02908 -1.02092 -0.60231 -0.59781 -0.56701 -0.56557 -0.56178 -0.55456 -0.55288 -0.52982 -0.50900 -0.50393 -0.45516 -0.44288 -0.43489 -0.42221 -0.41637 -0.41160 -0.40861 -0.39697 -0.39209 -0.38425 -0.37439 -0.36600 -0.35296 -0.34608 -0.33946 -0.33906 -0.33721 -0.01363 -0.00003 0.02246 0.02679 0.04231 0.05821 0.07132 0.09241 0.10491 0.11012 0.11958 0.12641 0.12942 0.13567 0.14273 0.14626 0.15726 0.16034 0.16892 0.17646 0.18000 0.18914 0.19140 0.19979 0.20649 0.21332 0.21875 0.23211 0.23396 0.24053 0.24740 0.25794 0.26205 0.26587 0.27369 0.28224 0.29254 0.29413 0.30358 0.30711 0.31462 0.32436 0.33417 0.33698 0.34206 0.35882 0.36367 0.37253 0.37692 0.38455 0.39261 0.42964 0.46056 0.46616 0.47623 0.48505 0.48817 0.49809 0.51068 0.52528 0.54510 0.55426 0.56096 0.57644 0.58216 0.59516 0.61258 0.62733 0.63795 0.66722 0.67120 0.76391 0.92086 0.92185 0.92771 0.94224 0.95250 0.95709 0.96538 0.98420 0.99250 1.00032 1.01311 1.03229 1.03657 1.05680 1.06396 1.06847 1.07404 1.09404 1.10548 1.16135 1.22345 1.23197 1.24301 1.24754 1.26186 1.28630 1.28942 1.30098 1.31702 1.32295 1.33654 1.35378 1.36778 1.37017 1.38063 1.38638 1.39447 1.40364 1.41830 1.43807 1.44677 1.45343 1.45664 1.47017 1.47955 1.50280 1.51411 1.55382 1.56377 1.57510 1.58504 1.60897 1.62431 1.65995 1.71160 1.71638 1.74227 1.75746 1.76723 1.79228 1.86356 1.96035 1.97601 1.97736 2.00071 2.00827 2.01597 2.03216 2.03709 2.09294 2.18536 2.24560 2.25764 2.27873 2.29371 2.30524 2.31180 2.36644 2.37428 2.40152 2.48507 2.49365 2.51539 2.53795 2.56107 2.65598 2.66646 2.68700 2.69685 2.72425 2.80178 2.84529 3.07935 3.08820 3.09170 3.10266 3.11193 3.13576 3.14837 3.17147 3.18757 3.21428 3.23417 3.25339 3.27992 3.28150 3.29325 3.30517 3.30597 3.43099 3.62382 3.65300 3.68402 3.70885 3.72388 3.76442 3.77262 3.79623 3.80578 3.81807 3.83000 3.83342 3.86258 3.86484 3.87524 3.89172 3.89545 3.90377 3.92367 3.96884 3.97865 4.08513 4.24808 4.27073 4.38743 4.63998 4.66994 4.95308 4.95954 4.96542 4.97636 4.99084 5.07089 5.31973 5.35350 5.36672 5.37312 5.37780 5.50759 5.60111 5.63339 5.63558 5.64565 5.66225 5.76646 6.31073 6.31898 6.37647 6.39194 6.42023 6.44671 6.50294 6.58954 6.69981 14.54991 49.85055 49.85475 49.87678 49.88571 49.91001 49.93893 66.82774 66.83073 66.84808 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 B F F F O H H H H H O H O H H H O H O H O H 0.873540 -0.379621 -0.365036 -0.350932 -0.855866 0.552405 0.519920 0.263940 0.277484 0.337248 -0.687711 0.412620 -0.705781 0.449163 0.285397 0.274163 -0.689269 0.412833 -0.565707 0.293681 -0.630739 0.278267 -0.00000 1.4381 1.5759 -0.5022 2.1918 -49.1914 -59.7007 -56.8814 -4.7559 -1.8551 -3.5608 6.0665 -4.4429 -1.6236 -4.7559 -1.8551 -3.5608 42.1821 -23.1166 1.1588 22.0101 -0.4089 -6.4149 -16.0770 20.3978 -4.1180 4.3153 -2067.0485 -656.2354 -214.7830 -46.5614 -170.6099 -44.2913 -14.8516 37.8464 -8.8020 -364.7070 -344.7756 -119.7356 -77.9522 9.2692 -2.8686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES17 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5483053 RMSD=1.901e-09 Dipole=-0.6482301,-0.5524605,-0.134833 Quadrupole=0.7157439,-2.7277231,2.0119792,0.1983666,-1.2997404,-5.4808296 PG=C01 [X(B1F3H12O6)] 0 0.778462111 0.5278394159 0.2568684488 0 0.6900637085 -0.0605834735 1.5238413865 0 0.817899503 1.9245583819 0.3338690413 0 1.8627608727 0.036576643 -0.4558476559 0 -0.5097052724 0.1686828359 -0.4816248161 0 -0.6122754912 -0.8333572971 -0.6521287435 0 -0.6386242373 0.6883866146 -1.3384739362 0 2.4586936138 2.3874024046 -2.4176303748 0 -2.7763164477 -3.5397147271 1.4427471278 0 -0.4967747549 -0.8526517283 2.6112411274 0 -0.6568338914 1.5385711604 -2.6728757604 0 0.1705267551 2.0777541173 -2.6526119657 0 -0.7758061271 -2.3375785252 -0.8455155074 0 -1.1905026101 -2.7828482039 -0.0620426278 0 -1.3844013859 2.1451583298 -2.8399482842 0 0.0408806147 -2.8089968088 -1.0381588722 0 -1.8333006881 -3.3657605479 1.3735982386 0 -1.6079804452 -2.7325013513 2.0934852487 0 1.6485009052 2.8383258841 -2.1579123155 0 1.5793740846 2.7019362806 -1.1978915689 0 -1.0745251178 -1.4440520993 3.1244648222 0 -0.6076336082 -1.6151700477 3.9477231172 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7785,.5278,.2569;.6901,-.0606,1.5238;.8179,1.9246,.3339;1.8628,.0366,-.4558;-.5097,.1687,-.4816;-.6123,-.8334,-.6521;-.6386,.6884,-1.3385;2.4587,2.3874,-2.4176;-2.7763,-3.5397,1.4427;-.4968,-.8527,2.6112;-.6568,1.5386,-2.6729;.1705,2.0778,-2.6526;-.7758,-2.3376,-.8455;-1.1905,-2.7828,-.062;-1.3844,2.1452,-2.8399;.0409,-2.809,-1.0382;-1.8333,-3.3658,1.3736;-1.608,-2.7325,2.0935;1.6485,2.8383,-2.1579;1.5794,2.7019,-1.1979;-1.0745,-1.4441,3.1245;-.6076,-1.6152,3.9477; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 6Agua-BF3 CONF76 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 657.7798967020 22 22 22 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) -0.0200022601 0.000000 1.399741 0.000000 1.399396 2.318009 0.000000 1.387446 2.303004 2.297795 0.000000 1.527659 2.348170 2.347480 2.376281 0.000000 2.147856 2.651059 3.259400 2.630801 1.021605 0.000000 2.139866 3.243334 2.538959 2.731449 1.010397 1.669571 0.000000 3.665255 4.965469 3.236847 3.119312 4.181175 4.787603 3.693861 0.000000 5.530620 4.911896 6.633723 6.157561 4.753204 4.049191 5.493793 8.799918 0.000000 3.012483 1.793989 3.824616 3.970538 3.257163 3.265470 4.242071 6.672503 3.712411 0.000000 3.415414 4.688695 3.371104 3.676895 2.588401 3.116320 1.582332 3.239163 6.871648 5.802194 0.000000 3.352148 4.720717 3.059678 3.443230 2.969925 3.617911 2.076542 2.320949 7.550616 6.061412 0.987752 0.000000 3.441166 3.598240 4.700708 3.570783 2.546482 1.525392 3.068924 5.937927 3.268535 3.772537 4.286950 4.863775 0.000000 3.865123 3.669098 5.133235 4.174525 3.057952 2.117324 3.739427 6.752549 2.313449 3.369475 5.076999 5.673527 0.992002 0.000000 4.109011 5.311437 3.869355 4.546880 3.198943 3.775485 2.220989 3.873811 7.252357 6.284124 0.961881 1.567622 4.943994 5.660354 0.000000 3.654531 3.813012 4.989265 3.428647 3.078872 2.116314 3.575417 5.895026 3.824322 4.175462 4.696856 5.148165 0.962457 1.571557 5.460909 0.000000 4.819597 4.161026 6.008109 5.346367 4.205478 3.465190 5.021822 8.117482 0.961416 3.103833 6.466104 7.060988 2.664567 1.677510 6.951670 3.104692 0.000000 4.438253 3.569964 5.537991 5.119857 4.031658 3.483758 4.941707 7.943640 1.562070 2.244256 6.470312 6.987638 3.079968 2.196161 6.941204 3.540027 0.984898 0.000000 3.453474 4.783052 2.780979 3.285229 3.820313 4.567248 3.244173 0.962911 8.557053 6.400808 2.696130 1.734245 5.864268 6.637033 3.184988 5.977503 7.942619 7.727430 0.000000 2.735778 3.978721 1.878949 2.781201 3.360753 4.195174 2.998944 1.536196 8.056253 5.608474 2.920552 2.119119 5.573845 6.248618 3.433703 5.723885 7.421311 7.108129 0.972122 0.000000 3.942718 2.754951 4.766155 4.861949 3.990466 3.853477 4.965393 7.607792 3.180577 0.973113 6.532968 6.879527 4.080241 3.458273 6.967975 4.520469 2.708180 1.734242 7.325103 6.550967 0.000000 4.487333 3.158474 5.255641 5.312490 4.776070 4.665821 5.766386 8.120386 3.831705 1.542695 7.333542 7.603134 4.850288 4.216803 7.798456 5.167670 3.345586 2.384810 7.886860 7.063835 0.961781 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5522,-.7891,.2216;.6355,-1.5298,.2276;-1.553,-1.4172,-.5281;-.9889,-.5206,1.5109;-.2407,.5288,-.4855;.4386,1.1053,.0143;-1.0653,1.0679,-.7098;-4.0564,-.1483,1.0845;4.4127,1.4807,-.6646;2.2694,-1.5467,-.513;-2.4458,1.8082,-.9331;-3.1321,1.2033,-.5604;1.4974,1.9252,.7448;2.4224,1.6631,.5004;-2.7247,2.0348,-1.8253;1.4393,1.8922,1.7049;3.9031,1.038,.0199;3.7642,.1115,-.284;-3.9473,-.1639,.1279;-3.2749,-.8457,-.0393;3.2074,-1.4612,-.7573;3.6332,-2.2644,-.4432; 1.3212327 0.4734918 0.4015810 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= 292 RedAO= T EigKep= 2.40D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 301 301 301 301 301 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548305334735 -783.548305335 1 7.811817650010e+02 -3.175221762425e+03 9.527317976469e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.9052 156.84 0.0486 0.000 44 48 -0.10227 45 47 0.19512 45 48 -0.15034 46 47 0.54575 46 48 0.31091 46 51 0.10840 -783.257795519 2 Singlet-A 7.9240 156.47 0.0578 0.000 44 47 0.10298 45 47 0.55179 45 48 -0.32032 46 47 -0.17068 46 48 -0.16327 3 Singlet-A 7.9801 155.37 0.0487 0.000 44 47 0.53077 44 48 0.38511 44 49 0.15378 46 47 0.13258 4 Singlet-A 8.0941 153.18 0.0678 0.000 42 48 0.18534 43 47 0.63886 43 49 -0.10542 5 Singlet-A 8.2422 150.43 0.0557 0.000 42 47 0.58175 42 48 -0.12896 43 48 0.29474 43 49 -0.11892 6 Singlet-A 8.5371 145.23 0.0028 0.000 44 47 0.31369 44 48 -0.30341 44 49 -0.17252 46 47 -0.29680 46 48 0.39782 7 Singlet-A 8.5740 144.61 0.0044 0.000 44 47 -0.31493 44 48 0.37289 44 49 0.13678 46 47 -0.23050 46 48 0.38496 46 51 0.13949 8 Singlet-A 8.6131 143.95 0.0036 0.000 43 47 0.10488 45 47 0.36524 45 48 0.56085 9 Singlet-A 8.6999 142.51 0.0079 0.000 41 47 0.55420 42 47 -0.24254 43 48 0.31765 10 Singlet-A 8.8326 140.37 0.0050 0.000 41 47 -0.39964 42 47 -0.19849 42 48 0.12711 43 48 0.51776 11 Singlet-A 8.9151 139.07 0.0009 0.000 42 47 0.19710 42 48 0.54997 43 47 -0.20824 45 50 -0.24116 12 Singlet-A 8.9868 137.96 0.0075 0.000 39 47 -0.12491 44 48 -0.27576 44 49 0.43175 44 51 -0.15816 46 49 -0.38082 13 Singlet-A 9.0141 137.54 0.0018 0.000 40 47 0.68968 14 Singlet-A 9.0369 137.20 0.0056 0.000 44 48 -0.11113 44 49 0.37108 44 51 -0.11044 46 49 0.51743 46 51 -0.12990 15 Singlet-A 9.0520 136.97 0.0034 0.000 42 48 0.27747 43 48 -0.11284 45 48 -0.14174 45 50 0.58063 45 51 -0.11821 16 Singlet-A 9.0999 136.25 0.0020 0.000 39 47 0.11349 43 48 -0.10017 43 49 -0.15479 44 51 0.10169 46 48 -0.18051 46 50 0.27449 46 51 0.50700 17 Singlet-A 9.1899 134.91 0.0012 0.000 42 49 0.18792 43 47 0.10437 43 49 0.50776 43 50 0.21325 43 51 0.11887 45 49 -0.20637 46 49 0.13673 46 51 0.13107 18 Singlet-A 9.2290 134.34 0.0082 0.000 39 47 0.47986 39 48 0.17023 41 48 0.39373 46 49 -0.11920 46 50 -0.10081 46 51 -0.11878 19 Singlet-A 9.2576 133.93 0.0068 0.000 39 47 -0.34104 39 48 -0.12840 41 48 0.45995 42 50 -0.21506 43 50 0.19586 20 Singlet-A 9.2889 133.48 0.0015 0.000 39 47 0.13864 41 48 -0.31784 42 48 -0.12637 42 50 -0.34331 43 49 -0.16724 43 50 0.35164 45 49 -0.14959 PT2993.100S Fri Sep 30 02:16:46 2022 -24.65394 -24.65202 -24.64086 -19.17591 -19.15124 -19.14880 -19.14594 -19.14448 -19.13997 -6.87155 -1.20890 -1.16896 -1.15960 -1.07654 -1.04552 -1.04172 -1.03437 -1.02908 -1.02092 -0.60231 -0.59781 -0.56701 -0.56557 -0.56178 -0.55456 -0.55288 -0.52982 -0.50900 -0.50393 -0.45516 -0.44288 -0.43489 -0.42221 -0.41637 -0.41160 -0.40861 -0.39697 -0.39209 -0.38425 -0.37439 -0.36600 -0.35296 -0.34608 -0.33946 -0.33906 -0.33721 -0.01363 -0.00003 0.02246 0.02679 0.04231 0.05821 0.07132 0.09241 0.10491 0.11012 0.11958 0.12641 0.12942 0.13567 0.14273 0.14626 0.15726 0.16034 0.16892 0.17646 0.18000 0.18914 0.19140 0.19979 0.20649 0.21332 0.21875 0.23211 0.23396 0.24053 0.24740 0.25794 0.26205 0.26587 0.27369 0.28224 0.29254 0.29413 0.30358 0.30711 0.31462 0.32436 0.33417 0.33698 0.34206 0.35882 0.36367 0.37253 0.37692 0.38455 0.39261 0.42964 0.46056 0.46616 0.47623 0.48505 0.48817 0.49809 0.51068 0.52528 0.54510 0.55426 0.56096 0.57644 0.58216 0.59516 0.61258 0.62733 0.63795 0.66722 0.67120 0.76391 0.92086 0.92185 0.92771 0.94224 0.95250 0.95709 0.96538 0.98420 0.99250 1.00032 1.01311 1.03229 1.03657 1.05680 1.06396 1.06847 1.07404 1.09404 1.10548 1.16135 1.22345 1.23197 1.24301 1.24754 1.26186 1.28630 1.28942 1.30098 1.31702 1.32295 1.33654 1.35378 1.36778 1.37017 1.38063 1.38638 1.39447 1.40364 1.41830 1.43807 1.44677 1.45343 1.45664 1.47017 1.47955 1.50280 1.51411 1.55382 1.56377 1.57510 1.58504 1.60897 1.62431 1.65995 1.71160 1.71638 1.74227 1.75746 1.76723 1.79228 1.86356 1.96035 1.97601 1.97736 2.00071 2.00827 2.01597 2.03216 2.03709 2.09294 2.18536 2.24560 2.25764 2.27873 2.29371 2.30524 2.31180 2.36644 2.37428 2.40152 2.48507 2.49365 2.51539 2.53795 2.56107 2.65598 2.66646 2.68700 2.69685 2.72425 2.80178 2.84529 3.07935 3.08820 3.09170 3.10266 3.11193 3.13576 3.14837 3.17147 3.18757 3.21428 3.23417 3.25339 3.27992 3.28150 3.29325 3.30517 3.30597 3.43099 3.62382 3.65300 3.68402 3.70885 3.72388 3.76442 3.77262 3.79623 3.80578 3.81807 3.83000 3.83342 3.86258 3.86484 3.87524 3.89172 3.89545 3.90377 3.92367 3.96884 3.97865 4.08513 4.24808 4.27073 4.38743 4.63998 4.66994 4.95308 4.95954 4.96542 4.97636 4.99084 5.07089 5.31973 5.35350 5.36672 5.37312 5.37780 5.50759 5.60111 5.63339 5.63558 5.64565 5.66225 5.76646 6.31073 6.31898 6.37647 6.39194 6.42023 6.44671 6.50294 6.58954 6.69981 14.54991 49.85055 49.85475 49.87678 49.88571 49.91001 49.93893 66.82774 66.83073 66.84808 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 B F F F O H H H H H O H O H H H O H O H O H 0.873540 -0.379621 -0.365036 -0.350932 -0.855866 0.552405 0.519920 0.263940 0.277484 0.337248 -0.687711 0.412620 -0.705781 0.449163 0.285397 0.274163 -0.689269 0.412833 -0.565707 0.293681 -0.630739 0.278267 -0.00000 1.4381 1.5759 -0.5022 2.1918 -49.1914 -59.7007 -56.8814 -4.7559 -1.8551 -3.5608 6.0665 -4.4429 -1.6236 -4.7559 -1.8551 -3.5608 42.1821 -23.1166 1.1588 22.0101 -0.4089 -6.4149 -16.0770 20.3978 -4.1180 4.3153 -2067.0485 -656.2354 -214.7830 -46.5614 -170.6099 -44.2913 -14.8516 37.8464 -8.8020 -364.7070 -344.7756 -119.7356 -77.9522 9.2692 -2.8686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES17 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5483053 RMSD=1.901e-09 PG=C01 [X(B1F3H12O6)] 0 0.778462111 0.5278394159 0.2568684488 0 0.6900637085 -0.0605834735 1.5238413865 0 0.817899503 1.9245583819 0.3338690413 0 1.8627608727 0.036576643 -0.4558476559 0 -0.5097052724 0.1686828359 -0.4816248161 0 -0.6122754912 -0.8333572971 -0.6521287435 0 -0.6386242373 0.6883866146 -1.3384739362 0 2.4586936138 2.3874024046 -2.4176303748 0 -2.7763164477 -3.5397147271 1.4427471278 0 -0.4967747549 -0.8526517283 2.6112411274 0 -0.6568338914 1.5385711604 -2.6728757604 0 0.1705267551 2.0777541173 -2.6526119657 0 -0.7758061271 -2.3375785252 -0.8455155074 0 -1.1905026101 -2.7828482039 -0.0620426278 0 -1.3844013859 2.1451583298 -2.8399482842 0 0.0408806147 -2.8089968088 -1.0381588722 0 -1.8333006881 -3.3657605479 1.3735982386 0 -1.6079804452 -2.7325013513 2.0934852487 0 1.6485009052 2.8383258841 -2.1579123155 0 1.5793740846 2.7019362806 -1.1978915689 0 -1.0745251178 -1.4440520993 3.1244648222 0 -0.6076336082 -1.6151700477 3.9477231172 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.7785,.5278,.2569;.6901,-.0606,1.5238;.8179,1.9246,.3339;1.8628,.0366,-.4558;-.5097,.1687,-.4816;-.6123,-.8334,-.6521;-.6386,.6884,-1.3385;2.4587,2.3874,-2.4176;-2.7763,-3.5397,1.4427;-.4968,-.8527,2.6112;-.6568,1.5386,-2.6729;.1705,2.0778,-2.6526;-.7758,-2.3376,-.8455;-1.1905,-2.7828,-.062;-1.3844,2.1452,-2.8399;.0409,-2.809,-1.0382;-1.8333,-3.3658,1.3736;-1.608,-2.7325,2.0935;1.6485,2.8383,-2.1579;1.5794,2.7019,-1.1979;-1.0745,-1.4441,3.1245;-.6076,-1.6152,3.9477; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF76 gas 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 657.7798967020 22 22 22 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) -0.0200022601 0.000000 1.399741 0.000000 1.399396 2.318009 0.000000 1.387446 2.303004 2.297795 0.000000 1.527659 2.348170 2.347480 2.376281 0.000000 2.147856 2.651059 3.259400 2.630801 1.021605 0.000000 2.139866 3.243334 2.538959 2.731449 1.010397 1.669571 0.000000 3.665255 4.965469 3.236847 3.119312 4.181175 4.787603 3.693861 0.000000 5.530620 4.911896 6.633723 6.157561 4.753204 4.049191 5.493793 8.799918 0.000000 3.012483 1.793989 3.824616 3.970538 3.257163 3.265470 4.242071 6.672503 3.712411 0.000000 3.415414 4.688695 3.371104 3.676895 2.588401 3.116320 1.582332 3.239163 6.871648 5.802194 0.000000 3.352148 4.720717 3.059678 3.443230 2.969925 3.617911 2.076542 2.320949 7.550616 6.061412 0.987752 0.000000 3.441166 3.598240 4.700708 3.570783 2.546482 1.525392 3.068924 5.937927 3.268535 3.772537 4.286950 4.863775 0.000000 3.865123 3.669098 5.133235 4.174525 3.057952 2.117324 3.739427 6.752549 2.313449 3.369475 5.076999 5.673527 0.992002 0.000000 4.109011 5.311437 3.869355 4.546880 3.198943 3.775485 2.220989 3.873811 7.252357 6.284124 0.961881 1.567622 4.943994 5.660354 0.000000 3.654531 3.813012 4.989265 3.428647 3.078872 2.116314 3.575417 5.895026 3.824322 4.175462 4.696856 5.148165 0.962457 1.571557 5.460909 0.000000 4.819597 4.161026 6.008109 5.346367 4.205478 3.465190 5.021822 8.117482 0.961416 3.103833 6.466104 7.060988 2.664567 1.677510 6.951670 3.104692 0.000000 4.438253 3.569964 5.537991 5.119857 4.031658 3.483758 4.941707 7.943640 1.562070 2.244256 6.470312 6.987638 3.079968 2.196161 6.941204 3.540027 0.984898 0.000000 3.453474 4.783052 2.780979 3.285229 3.820313 4.567248 3.244173 0.962911 8.557053 6.400808 2.696130 1.734245 5.864268 6.637033 3.184988 5.977503 7.942619 7.727430 0.000000 2.735778 3.978721 1.878949 2.781201 3.360753 4.195174 2.998944 1.536196 8.056253 5.608474 2.920552 2.119119 5.573845 6.248618 3.433703 5.723885 7.421311 7.108129 0.972122 0.000000 3.942718 2.754951 4.766155 4.861949 3.990466 3.853477 4.965393 7.607792 3.180577 0.973113 6.532968 6.879527 4.080241 3.458273 6.967975 4.520469 2.708180 1.734242 7.325103 6.550967 0.000000 4.487333 3.158474 5.255641 5.312490 4.776070 4.665821 5.766386 8.120386 3.831705 1.542695 7.333542 7.603134 4.850288 4.216803 7.798456 5.167670 3.345586 2.384810 7.886860 7.063835 0.961781 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-.5522,-.7891,.2216;.6355,-1.5298,.2276;-1.553,-1.4172,-.5281;-.9889,-.5206,1.5109;-.2407,.5288,-.4855;.4386,1.1053,.0143;-1.0653,1.0679,-.7098;-4.0564,-.1483,1.0845;4.4127,1.4807,-.6646;2.2694,-1.5467,-.513;-2.4458,1.8082,-.9331;-3.1321,1.2033,-.5604;1.4974,1.9252,.7448;2.4224,1.6631,.5004;-2.7247,2.0348,-1.8253;1.4393,1.8922,1.7049;3.9031,1.038,.0199;3.7642,.1115,-.284;-3.9473,-.1639,.1279;-3.2749,-.8457,-.0393;3.2074,-1.4612,-.7573;3.6332,-2.2644,-.4432; 1.3212327 0.4734918 0.4015810 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= 498 RedAO= T EigKep= 5.07D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 551 551 551 551 551 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.553175473532 -783.590532203723 -0.037356730191 -783.590720885216 -0.000188681493 -783.590974038633 -0.000253153417 -783.590990175092 -0.000016136458 -783.590991290625 -0.000001115534 -783.590991356761 -0.000000066135 -783.590991368946 -0.000000012186 -783.590991368960 -0.000000000014 -783.590991369039 -0.000000000079 -783.590991369 10 7.810556498158e+02 -3.175403700608e+03 9.529971649812e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT1279.700S Fri Sep 30 02:19:29 2022 -24.65132 -24.64898 -24.63737 -19.17263 -19.15011 -19.14793 -19.14445 -19.14325 -19.13930 -6.85971 -1.20380 -1.16470 -1.15483 -1.07297 -1.04314 -1.03939 -1.03197 -1.02637 -1.01885 -0.59858 -0.59326 -0.56433 -0.56332 -0.55902 -0.55184 -0.55057 -0.52576 -0.50485 -0.49996 -0.45387 -0.44194 -0.43313 -0.42014 -0.41468 -0.40997 -0.40734 -0.39525 -0.39087 -0.38352 -0.37252 -0.36450 -0.35233 -0.34555 -0.33900 -0.33838 -0.33714 -0.01357 0.00005 0.02210 0.02612 0.04121 0.05737 0.07009 0.08996 0.10404 0.10825 0.11732 0.12514 0.12831 0.13448 0.13976 0.14448 0.15537 0.15872 0.16736 0.17328 0.17824 0.18533 0.18980 0.19478 0.20144 0.21115 0.21386 0.22726 0.23037 0.23383 0.24028 0.24824 0.25518 0.26129 0.26972 0.27412 0.28079 0.28987 0.29427 0.29752 0.30331 0.30851 0.32047 0.32478 0.33204 0.34954 0.35295 0.36070 0.36901 0.37511 0.38716 0.40943 0.41234 0.43356 0.44425 0.45264 0.45931 0.46647 0.47021 0.47636 0.48924 0.50667 0.51967 0.52317 0.53370 0.54431 0.54739 0.55169 0.57215 0.58128 0.60228 0.61179 0.62418 0.63133 0.64077 0.65134 0.66171 0.67497 0.68189 0.68769 0.70357 0.71414 0.72062 0.75493 0.76801 0.77270 0.78566 0.79672 0.80970 0.81150 0.82745 0.83421 0.84020 0.84822 0.85224 0.87295 0.88169 0.91342 0.91837 0.92041 0.92951 0.93641 0.95245 0.96855 0.98291 0.98508 0.99783 1.01053 1.01483 1.02911 1.03228 1.04435 1.05586 1.05708 1.07066 1.08093 1.09375 1.10037 1.11312 1.11984 1.12625 1.13651 1.14347 1.14856 1.15464 1.15969 1.17199 1.18891 1.20455 1.21892 1.22033 1.22297 1.24039 1.24945 1.25718 1.28057 1.28452 1.28824 1.30031 1.30591 1.32627 1.34164 1.35693 1.36257 1.37318 1.37653 1.38282 1.39356 1.41899 1.42839 1.43748 1.44667 1.45044 1.46607 1.47483 1.48752 1.49963 1.51856 1.52574 1.54080 1.54756 1.55403 1.55840 1.56981 1.59202 1.59519 1.60946 1.62748 1.64027 1.65868 1.66573 1.68464 1.70244 1.71912 1.73474 1.76236 1.77688 1.78479 1.79688 1.82593 1.83572 1.85844 1.88657 1.91239 1.97429 2.01121 2.03709 2.10408 2.11745 2.16119 2.16951 2.19226 2.21350 2.23272 2.25899 2.27996 2.29896 2.33412 2.44552 2.53646 2.56857 2.58350 2.65765 2.67771 2.69970 2.71592 2.72452 2.74848 2.76299 2.77082 2.78243 2.80753 2.81072 2.83248 2.86575 2.89674 2.98946 3.04435 3.08836 3.13011 3.13227 3.14116 3.16877 3.16989 3.18947 3.21275 3.23638 3.27585 3.29244 3.31225 3.32007 3.34814 3.35437 3.36543 3.36930 3.39066 3.40373 3.40891 3.42408 3.43337 3.45547 3.47523 3.47755 3.50482 3.51054 3.52111 3.54173 3.62241 3.63552 3.66507 3.70745 3.74365 3.76199 3.76746 3.77292 3.80969 3.95466 3.97332 3.99722 4.00715 4.02206 4.02901 4.08871 4.15428 4.16239 4.17292 4.19481 4.23153 4.24151 4.27731 4.28723 4.29519 4.31286 4.32437 4.37475 4.60058 4.61241 4.62078 4.62854 4.63663 4.65392 4.66548 4.66817 4.70620 4.70873 4.72140 4.73776 4.75654 4.77069 4.79731 4.81447 4.81854 4.82408 4.83818 4.85346 4.89644 4.91547 4.94845 4.95576 4.97777 5.00644 5.03008 5.05839 5.06792 5.06987 5.08535 5.10201 5.11688 5.11913 5.13713 5.14711 5.15613 5.16269 5.16550 5.16906 5.22676 5.23401 5.25124 5.25811 5.26752 5.27568 5.29549 5.30085 5.36896 5.37510 5.38325 5.40869 5.41256 5.42078 5.44616 5.45361 5.47791 5.48650 5.52406 5.53269 5.54695 5.56580 5.57163 5.57951 5.59643 5.60030 5.60749 5.65845 5.67809 5.70778 5.71304 5.75366 5.76025 5.77638 5.77831 5.79815 5.82387 5.88428 5.91380 6.08562 6.38742 6.45515 6.49038 6.52213 6.55611 6.57678 6.64613 6.65191 6.65537 6.67164 6.67961 6.72544 6.74015 6.75587 6.77859 6.78803 6.87735 6.90218 6.91446 6.93780 6.94093 6.95079 6.96100 6.97657 6.99201 7.01402 7.02354 7.04267 7.04314 7.07527 7.09729 7.15573 7.20766 7.24230 7.34184 7.37457 7.44201 7.45497 7.47550 7.64765 8.03180 8.03991 14.35744 14.36437 14.36577 14.36956 14.38146 14.39350 14.39672 14.40355 14.41140 14.41474 14.42819 14.43211 14.43420 14.44334 14.45560 14.46358 14.49027 14.57136 14.64927 14.65200 14.65377 14.65889 14.66287 14.79426 14.95256 15.02726 15.03134 15.04782 15.06797 15.07094 16.02453 19.32680 19.35856 19.36644 19.37880 19.38206 19.39120 19.41192 19.42101 19.46138 19.47433 19.51913 19.54636 19.59856 19.61069 19.66911 49.98508 49.99329 50.00218 50.01257 50.01696 50.08581 66.99781 67.07644 67.08177 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 B F F F O H H H H H O H O H H H O H O H O H 1.102113 -0.427026 -0.380431 -0.384339 -1.072007 0.628492 0.572038 0.236338 0.235386 0.414231 -0.694047 0.448474 -0.707931 0.487109 0.238518 0.229174 -0.700965 0.459914 -0.577690 0.317453 -0.663213 0.238409 -0.00000 1.4177 1.6841 -0.5402 2.2667 -48.6081 -59.0762 -56.6091 -4.6315 -1.6721 -3.3371 6.1563 -4.3117 -1.8446 -4.6315 -1.6721 -3.3371 39.9755 -21.4235 1.1146 21.5001 0.4008 -6.5921 -15.2656 19.7338 -4.0219 4.3080 -2042.4559 -650.8987 -213.9873 -44.6860 -162.8964 -43.0977 -14.7925 36.5404 -8.4574 -364.9799 -343.3449 -119.8902 -73.8818 9.3266 -3.0275 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES17 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF76 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5909914 RMSD=2.019e-09 Dipole=-0.6768545,-0.5550252,-0.1705155 Quadrupole=0.4632697,-2.4903425,2.0270728,0.2852683,-1.2702627,-5.3994453 PG=C01 [X(B1F3H12O6)] 0 0.778462111 0.5278394159 0.2568684488 0 0.6900637085 -0.0605834735 1.5238413865 0 0.817899503 1.9245583819 0.3338690413 0 1.8627608727 0.036576643 -0.4558476559 0 -0.5097052724 0.1686828359 -0.4816248161 0 -0.6122754912 -0.8333572971 -0.6521287435 0 -0.6386242373 0.6883866146 -1.3384739362 0 2.4586936138 2.3874024046 -2.4176303748 0 -2.7763164477 -3.5397147271 1.4427471278 0 -0.4967747549 -0.8526517283 2.6112411274 0 -0.6568338914 1.5385711604 -2.6728757604 0 0.1705267551 2.0777541173 -2.6526119657 0 -0.7758061271 -2.3375785252 -0.8455155074 0 -1.1905026101 -2.7828482039 -0.0620426278 0 -1.3844013859 2.1451583298 -2.8399482842 0 0.0408806147 -2.8089968088 -1.0381588722 0 -1.8333006881 -3.3657605479 1.3735982386 0 -1.6079804452 -2.7325013513 2.0934852487 0 1.6485009052 2.8383258841 -2.1579123155 0 1.5793740846 2.7019362806 -1.1978915689 0 -1.0745251178 -1.4440520993 3.1244648222 0 -0.6076336082 -1.6151700477 3.9477231172