Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF5 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1503,2.4959,1.1184;.9133,1.8837,1.4387;.3189,2.6061,.1149;2.2938,.5945,.7462;2.4829,.4418,-1.0363;2.003,-.3609,-1.4075;-1.7829,.9469,1.2381;-.7224,1.9219,1.208;3.3634,.4415,-1.4179;-2.6928,1.2467,1.1842;1.9571,.7899,1.6461;1.441,.0141,1.8916;.3616,-3.3245,-.1347;-.4316,-3.7939,-.4024;.0536,-2.6536,.4899;.6353,2.452,-1.3875;1.3846,1.819,-1.4024;-.109,1.9578,-1.7461;1.0887,-1.5001,-2.0325;.9629,-2.2539,-1.4162;.2173,-1.0895,-2.0464;-1.5516,-.3099,.5154;-.4631,-.9552,1.1619;-2.6605,-1.1195,.5174;-1.1678,-.0353,-.8228; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071821/Gau-32830.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071821/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5/op #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 7H2O-BF3/ CONF5 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 5 11 6 9 17 19 8 10 22 12 14 15 20 23 17 18 20 21 23 24 25 1.0293 1.0235 1.0484 1.5261 1.5431 1.799 0.9805 1.0062 0.9597 1.7991 1.5888 1.4408 0.9596 1.4681 0.9636 0.9597 0.967 1.7748 1.8982 0.981 0.9627 0.9817 0.9634 1.421 1.3729 1.419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 5 4 4 4 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 5 6 6 20 13 7 7 7 23 23 24 15 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 20 22 22 22 22 22 22 23 3 8 8 11 6 9 17 9 17 17 10 22 22 4 12 12 15 20 20 23 17 18 18 16 20 21 21 19 23 24 25 24 25 25 22 104.2987 105.3517 106.2518 164.2433 112.5272 119.3759 94.1578 106.8976 104.1468 118.6442 119.0412 116.9407 112.9002 104.6491 104.1954 104.9105 104.8507 111.9424 98.9593 159.4128 103.6409 104.7971 104.6945 163.1571 112.1678 102.7381 102.7312 163.7101 106.5862 112.1397 109.9484 110.5035 108.043 109.5074 116.9852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 1 1 5 1 2 3 6 8 2 3 6 8 11 16 19 7 11 16 19 7 17 4 7 6 17 4 7 6 -1 -1 -1 -1 -2 -2 -2 -2 170.4289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.0024 175.0625 170.364 188.3732 173.0722 174.4442 177.4268 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 11 11 11 5 5 4 4 9 9 17 17 4 6 9 8 8 8 10 10 10 14 20 14 15 13 3 18 6 21 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 15 16 16 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 5 11 11 19 19 19 19 19 19 17 17 17 22 22 22 22 22 22 15 15 20 20 23 17 17 20 20 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 6 9 17 2 12 20 21 20 21 20 21 16 16 16 23 24 25 23 24 25 23 23 19 19 22 5 5 13 13 15 15 15 166.5487 -52.7904 -85.5007 55.1602 -5.8712 -113.9045 103.0133 -5.02 3.4809 111.2385 -104.7519 3.0058 -82.0025 151.5145 25.1818 -20.9673 88.4171 -30.4706 78.3024 105.4852 -145.7419 -129.1659 -20.3929 -40.5792 73.9068 -167.4582 63.8634 -175.0891 -53.003 -152.4483 -31.4008 90.6853 -102.1377 13.5309 78.4044 -31.6702 59.3712 37.8814 -71.7117 85.8707 -23.7716 178.1347 56.0478 -63.7386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 337 A 326 A 508 337 825.1152667896 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.83D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 39 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00068 0.00148 0.00486 0.00611 0.00733 0.00817 0.00883 0.01048 0.01492 0.01636 0.01797 0.02062 0.02421 0.02826 0.03196 0.03704 0.04407 0.04618 0.04974 0.05417 0.05553 0.05879 0.06250 0.06341 0.06493 0.06694 0.06781 0.07470 0.08053 0.08634 0.08987 0.09276 0.09862 0.10643 0.10821 0.11077 0.11199 0.12176 0.12377 0.13182 0.14122 0.15419 0.16427 0.17398 0.18155 0.18550 0.21630 0.22471 0.22808 0.28678 0.34825 0.39157 0.39324 0.40564 0.42268 0.43222 0.46709 0.49986 0.50652 0.50755 0.51790 0.54603 0.54850 0.55023 0.55314 0.55609 0.56667 0.57892 -5.12870917e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.95590 1.94095 1.94540 2.87208 2.92929 3.47141 1.85253 1.89616 1.81861 3.50379 3.08239 2.85385 1.81498 2.75337 1.83639 1.81726 1.83572 3.44261 3.49156 1.85210 1.83266 1.85056 1.83152 2.75141 2.60264 2.70620 1.79965 1.82213 1.81880 2.80264 1.82567 2.16213 1.62587 1.87106 1.78579 2.14119 2.18647 2.05261 1.96455 1.86789 1.79530 1.83050 1.85746 2.17720 1.74348 2.68176 1.85150 1.78456 1.82021 2.78951 2.00195 1.82278 1.80426 2.78847 1.91002 1.96823 1.88388 1.90056 1.84834 1.94879 2.13435 2.98294 2.95303 2.95506 2.88056 3.30870 2.96118 3.08159 3.16124 1.91196 -0.77025 -2.54020 1.06077 0.13788 -1.74917 1.98965 0.10260 -0.17592 1.68918 -2.02561 -0.16052 -1.27556 2.86270 0.53261 -0.67457 1.22434 -0.65294 1.27245 1.71127 -2.64652 -2.30326 -0.37787 -0.64769 1.19701 -2.99205 0.99941 3.11769 -1.00442 -1.74709 0.37119 2.53227 -2.70804 -0.42366 2.01649 -0.04390 1.59895 0.81409 -1.06273 1.40608 -0.56696 3.03657 0.87791 -1.22007 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 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 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 -0.00004 0.00009 0.00012 -0.00005 0.00001 0.00004 0.00001 0.00010 -0.00015 0.00017 -0.00000 0.00007 0.00001 0.00000 -0.00000 -0.00005 0.00015 -0.00001 0.00000 0.00000 -0.00000 -0.00006 0.00004 -0.00008 -0.00001 -0.00001 0.00001 -0.00005 0.00021 -0.00002 -0.00001 -0.00005 -0.00012 0.00000 -0.00004 0.00002 -0.00001 0.00007 -0.00006 -0.00003 0.00001 0.00021 -0.00007 0.00005 0.00000 -0.00008 -0.00001 -0.00000 -0.00011 0.00000 0.00003 0.00003 -0.00001 -0.00003 -0.00000 -0.00000 0.00005 0.00001 -0.00016 -0.00005 -0.00000 0.00010 -0.00006 -0.00001 -0.00003 0.00001 -0.00003 -0.00022 -0.00008 -0.00024 -0.00010 -0.00001 0.00003 -0.00001 0.00003 0.00003 -0.00000 0.00005 0.00001 0.00035 0.00022 0.00025 -0.00021 -0.00027 -0.00007 -0.00006 0.00002 0.00003 -0.00008 -0.00007 -0.00012 0.00008 -0.00008 0.00000 -0.00003 -0.00004 0.00010 0.00007 0.00006 -0.00035 -0.00014 -0.00000 -0.00007 0.00021 0.00005 0.00014 -0.00004 -0.00001 -0.00007 -0.00001 -0.00005 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00017 0.00002 0.00003 -0.00000 0.00006 -0.00011 0.00007 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00008 0.00002 0.00000 0.00002 -0.00000 0.00001 -0.00003 0.00004 -0.00000 -0.00004 -0.00002 -0.00005 -0.00000 -0.00006 0.00009 -0.00005 0.00002 -0.00019 0.00011 -0.00012 0.00001 0.00009 0.00008 0.00003 0.00002 -0.00000 0.00015 -0.00007 0.00009 0.00001 -0.00016 -0.00001 0.00005 0.00006 0.00010 -0.00002 0.00007 -0.00001 0.00001 -0.00000 0.00000 0.00004 -0.00002 -0.00007 -0.00002 -0.00000 0.00014 0.00003 -0.00001 0.00004 -0.00002 0.00002 0.00006 0.00006 0.00000 0.00000 0.00006 0.00001 -0.00001 -0.00005 0.00001 -0.00004 0.00004 -0.00001 0.00022 0.00018 0.00000 -0.00006 0.00001 -0.00007 0.00002 0.00000 0.00009 0.00001 0.00009 0.00007 -0.00002 -0.00009 -0.00004 -0.00004 -0.00007 0.00003 0.00002 -0.00000 0.00026 0.00039 -0.00000 -0.00003 -0.00036 -0.00007 0.00011 -0.00014 -0.00027 0.00004 0.00004 0.00005 -0.00000 -0.00001 -0.00003 0.00007 0.00010 -0.00022 0.00003 0.00006 0.00000 0.00016 -0.00026 0.00024 0.00000 0.00008 0.00001 0.00000 -0.00001 0.00003 0.00017 -0.00000 0.00002 0.00000 0.00000 -0.00009 0.00008 -0.00009 -0.00005 -0.00003 -0.00004 -0.00005 0.00015 0.00007 -0.00006 -0.00003 -0.00030 0.00012 -0.00016 0.00003 0.00008 0.00014 -0.00003 -0.00001 0.00001 0.00037 -0.00014 0.00014 0.00001 -0.00023 -0.00002 0.00005 -0.00006 0.00010 0.00001 0.00009 -0.00003 -0.00003 -0.00001 -0.00000 0.00008 -0.00001 -0.00023 -0.00007 -0.00000 0.00024 -0.00003 -0.00002 0.00000 -0.00001 -0.00002 -0.00016 -0.00003 -0.00023 -0.00010 0.00005 0.00004 -0.00002 -0.00003 0.00004 -0.00004 0.00009 0.00000 0.00056 0.00040 0.00025 -0.00027 -0.00026 -0.00014 -0.00005 0.00003 0.00012 -0.00007 0.00003 -0.00005 0.00005 -0.00017 -0.00004 -0.00007 -0.00011 0.00013 0.00009 0.00005 -0.00010 0.00025 -0.00001 -0.00010 -0.00014 -0.00001 0.00025 -0.00017 -0.00027 -0.00002 0.00003 0.00000 1.95590 1.94094 1.94537 2.87215 2.92940 3.47119 1.85256 1.89622 1.81861 3.50394 3.08213 2.85409 1.81499 2.75345 1.83640 1.81726 1.83571 3.44264 3.49173 1.85210 1.83268 1.85056 1.83152 2.75132 2.60273 2.70611 1.79960 1.82210 1.81876 2.80258 1.82582 2.16220 1.62580 1.87103 1.78548 2.14131 2.18632 2.05264 1.96463 1.86803 1.79528 1.83049 1.85747 2.17756 1.74334 2.68191 1.85151 1.78432 1.82020 2.78956 2.00190 1.82288 1.80426 2.78857 1.90999 1.96820 1.88387 1.90056 1.84842 1.94878 2.13412 2.98287 2.95302 2.95530 2.88053 3.30868 2.96119 3.08158 3.16122 1.91180 -0.77028 -2.54043 1.06068 0.13793 -1.74913 1.98963 0.10257 -0.17588 1.68913 -2.02552 -0.16051 -1.27500 2.86311 0.53286 -0.67484 1.22408 -0.65308 1.27240 1.71130 -2.64641 -2.30333 -0.37784 -0.64774 1.19707 -2.99222 0.99937 3.11761 -1.00454 -1.74696 0.37128 2.53232 -2.70813 -0.42341 2.01648 -0.04401 1.59880 0.81408 -1.06248 1.40591 -0.56723 3.03655 0.87794 -1.22007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.000654 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.559277e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 5 11 6 9 17 19 8 10 22 12 14 15 20 23 17 18 20 21 23 24 25 1.035 1.0271 1.0295 1.5198 1.5501 1.837 0.9803 1.0034 0.9624 1.8541 1.6311 1.5102 0.9604 1.457 0.9718 0.9617 0.9714 1.8218 1.8477 0.9801 0.9698 0.9793 0.9692 1.456 1.3773 1.4321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 5 4 4 4 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 5 6 6 20 13 7 7 7 23 23 24 15 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 20 22 22 22 22 22 22 23 3 8 8 11 6 9 17 9 17 17 10 22 22 4 12 12 15 20 20 23 17 18 18 16 20 21 21 19 23 24 25 24 25 25 22 103.1123 104.4002 104.2097 160.5792 104.6031 123.8807 93.1552 107.2036 102.318 122.6813 125.2757 117.606 112.5607 107.0224 102.8633 104.8801 106.4246 124.7442 99.8939 153.6538 106.0831 102.2476 104.2906 159.8271 114.7035 104.4374 103.3762 159.7677 109.4359 112.7711 107.9382 108.8942 105.9022 111.6574 122.2892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 1 1 5 1 1 1 5 2 3 6 8 2 3 6 11 16 19 7 11 16 19 17 4 7 6 17 4 7 -1 -1 -1 -1 -2 -2 -2 170.91 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.1959 169.3122 165.0439 189.5748 169.6634 176.5622 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 3 3 3 3 8 8 2 2 8 8 11 11 11 5 5 4 4 9 9 17 17 4 6 9 8 8 8 10 10 10 14 20 14 15 13 3 18 6 21 7 24 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 15 16 16 19 19 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 5 11 11 19 19 19 19 19 19 17 17 17 22 22 22 22 22 22 15 15 20 20 23 17 17 20 20 23 23 10 22 10 22 4 12 4 12 17 18 17 18 6 9 17 2 12 20 21 20 21 20 21 16 16 16 23 24 25 23 24 25 23 23 19 19 22 5 5 13 13 15 15 109.5474 -44.1321 -145.5428 60.7778 7.9001 -100.2198 113.9984 5.8785 -10.0795 96.7826 -116.059 -9.1968 -73.0843 164.0206 30.5164 -38.6498 70.1494 -37.4106 72.9062 98.0487 -151.6346 -131.9672 -21.6505 -37.1097 68.5838 -171.4316 57.262 178.6303 -57.5491 -100.1007 21.2675 145.0881 -155.1592 -24.2741 115.5365 -2.5155 91.6128 46.644 -60.8898 80.5625 -32.4842 173.9829 50.3007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0268999614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1503,2.4959,1.1184;.9133,1.8837,1.4387;.3189,2.6061,.1149;2.2938,.5945,.7462;2.4829,.4418,-1.0363;2.003,-.3609,-1.4075;-1.7828,.947,1.2381;-.7224,1.9219,1.208;3.3634,.4415,-1.4179;-2.6928,1.2467,1.1842;1.9571,.7899,1.6461;1.441,.0141,1.8916;.3616,-3.3245,-.1347;-.4316,-3.7939,-.4024;.0536,-2.6536,.4899;.6354,2.452,-1.3875;1.3846,1.819,-1.4024;-.1089,1.9578,-1.7461;1.0887,-1.5001,-2.0325;.9629,-2.2539,-1.4162;.2173,-1.0895,-2.0464;-1.5516,-.3099,.5154;-.4631,-.9552,1.1619;-2.6605,-1.1194,.5174;-1.1678,-.0353,-.8228; 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0.7311365 0.6731185 0.4897374 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.76D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 -6.76933508e-01 3.83016689e-01 -3.20687394e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001078573 0.001665890 0.000723016 -0.001420857 0.001358835 -0.000501071 -0.000530380 -0.000019041 0.002225302 0.000615004 -0.001000686 -0.001317634 -0.000535494 0.002635449 0.002086036 0.000421377 -0.001138260 -0.000986664 -0.000289461 0.003184625 0.001074996 0.000032848 -0.000688609 -0.000238832 0.002959740 -0.000244766 -0.001323474 -0.001768877 -0.000923324 0.000214367 0.001418006 0.001830833 0.000804828 -0.002476169 -0.004008274 0.000764477 0.003325971 -0.000138555 -0.001867181 -0.002463404 -0.002771282 -0.000199616 -0.002232447 0.003456741 0.003523255 0.000943120 0.002151361 -0.000003144 0.001063833 -0.001303254 -0.000483866 -0.003059796 -0.002302852 -0.001601673 0.002263003 -0.000127431 -0.000432910 0.000140304 -0.001967164 0.000325719 -0.004830406 0.001914001 0.000463823 -0.002373703 0.002561238 0.002913888 0.009175497 -0.002868083 0.001921915 -0.007267398 -0.004298074 0.000636944 0.005811114 0.003040683 -0.008722501 0.009175497 0.002617620 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.031891693679 -860.031892161847 -0.000000468168 -860.031892156374 0.000000005473 -860.031892171002 -0.000000014628 -860.031892171154 -0.000000000152 -860.031892171215 -0.000000000060 -860.031892171 6 8.574071619113e+02 -3.702527619337e+03 1.153758678485e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19563.200S Tue Apr 25 02:14:35 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.685592 0.439340 0.441121 0.368080 -0.808869 0.448197 -0.823947 0.510218 0.310399 0.311763 -0.563290 0.276641 -0.597467 0.270843 0.297709 -0.548240 0.354515 0.267856 -0.631630 0.405658 0.267294 0.925784 -0.459667 -0.347779 -0.428936 -0.00000 -24.65895 -24.65876 -24.64278 -19.19982 -19.15798 -19.15727 -19.15526 -19.14571 -19.14378 -19.13337 -6.86912 -1.20891 -1.16765 -1.16289 -1.10916 -1.05338 -1.04775 -1.03940 -1.03479 -1.02975 -1.01783 -0.60267 -0.59749 -0.59281 -0.57527 -0.56569 -0.56415 -0.55981 -0.53947 -0.53759 -0.51217 -0.50818 -0.47204 -0.45948 -0.44316 -0.43526 -0.42987 -0.42862 -0.42315 -0.41236 -0.40257 -0.39981 -0.39004 -0.37893 -0.37224 -0.35718 -0.35282 -0.35194 -0.34273 -0.33622 -0.33225 -0.01985 0.00215 0.00967 0.02917 0.04046 0.06970 0.07091 0.07674 0.09062 0.09489 0.10796 0.11703 0.12470 0.13328 0.13450 0.13911 0.14905 0.15244 0.16122 0.16538 0.17782 0.18204 0.18634 0.19071 0.20042 0.20515 0.20580 0.20847 0.22234 0.22642 0.22782 0.22980 0.24040 0.24626 0.25141 0.25569 0.25822 0.26444 0.26963 0.27538 0.28719 0.29411 0.29849 0.30528 0.30592 0.31936 0.32972 0.33914 0.34803 0.35402 0.36277 0.39860 0.40687 0.41627 0.42302 0.43659 0.44272 0.46233 0.48418 0.49199 0.49413 0.49847 0.50445 0.51070 0.51726 0.53156 0.53623 0.54753 0.55377 0.56830 0.57380 0.58743 0.60417 0.61024 0.61877 0.62664 0.63222 0.65057 0.66693 0.75355 0.91075 0.92966 0.93151 0.94047 0.94605 0.95131 0.95913 0.96873 0.98534 0.98922 0.99495 1.00478 1.01103 1.02385 1.03181 1.04926 1.05876 1.06422 1.07448 1.08115 1.09796 1.13441 1.18407 1.21352 1.21947 1.23783 1.25779 1.26202 1.27760 1.30061 1.31372 1.32163 1.32963 1.33898 1.34851 1.36626 1.38311 1.39140 1.39732 1.40765 1.41899 1.43473 1.44265 1.45407 1.46519 1.47413 1.48359 1.49469 1.50084 1.51906 1.52330 1.52969 1.55369 1.56787 1.58316 1.59486 1.61801 1.62096 1.66061 1.67064 1.68742 1.69585 1.73925 1.74644 1.76002 1.78138 1.79621 1.82649 1.86928 1.97334 2.01764 2.02200 2.03223 2.04367 2.07530 2.10277 2.13653 2.16131 2.17075 2.19200 2.21252 2.24490 2.26790 2.28115 2.30971 2.32922 2.37352 2.38499 2.41409 2.45298 2.47112 2.51515 2.58210 2.61464 2.64013 2.65735 2.67324 2.69806 2.71789 2.72965 2.79894 2.83072 2.85101 2.90060 3.04534 3.05749 3.08548 3.09151 3.10651 3.11454 3.11682 3.13320 3.14009 3.14053 3.14984 3.18408 3.19476 3.26500 3.29453 3.30419 3.30593 3.31102 3.32748 3.34565 3.47035 3.50193 3.62821 3.64768 3.68951 3.69524 3.74066 3.77294 3.79536 3.80903 3.81137 3.83376 3.83855 3.85383 3.85921 3.86209 3.87551 3.88135 3.89055 3.89604 3.91049 3.92589 3.93783 3.97724 4.08439 4.21555 4.22811 4.34941 4.63681 4.66255 4.94660 4.97075 4.98055 4.98876 4.99737 5.01064 5.17527 5.28498 5.34580 5.36156 5.38454 5.41177 5.46693 5.53811 5.60031 5.62254 5.62889 5.64074 5.65127 5.66146 5.70504 6.31309 6.34196 6.38609 6.42195 6.44933 6.48716 6.58241 6.61210 6.63943 14.53670 49.85787 49.86136 49.89762 49.90212 49.92016 49.92834 49.95496 66.83305 66.83698 66.84540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.622208 0.438607 0.418261 0.358275 -0.791940 0.419619 -0.824478 0.478879 0.322975 0.320970 -0.567958 0.281974 -0.600419 0.277371 0.292117 -0.540445 0.347357 0.276816 -0.620888 0.379135 0.272920 0.958798 -0.476238 -0.329370 -0.470131 -0.00000 -3.13518899e-01 3.19006203e-01 3.77247170e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7969 0.8108 0.9589 1.4872 -65.3685 -59.7995 -75.7297 -2.4613 2.5587 -2.5845 1.5974 7.1664 -8.7638 -2.4613 2.5587 -2.5845 47.4141 -12.6582 -11.2729 -21.7571 40.3258 11.4582 8.4983 -9.5474 10.8726 -3.5262 -1084.8832 -929.3924 -534.2012 40.7504 6.5874 -117.2093 -6.4073 10.4135 -4.9361 -349.5721 -327.3187 -298.6120 -5.1443 14.1455 -9.0941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0318922 7.033E-9 1.166E-5 2.0949248,0.6277826,-2.7227074,0.0280131,-6.3576708,0.5171047 C01 [X(B1F3H14O7)] 0.548271 0.0618862 0.1947909 0.000005759 0.000019729 0.000013990 0.000006540 -0.000007745 0.000004134 -0.000009781 -0.000012044 -0.000005381 0.000014488 0.000007831 -0.000016821 0.000025899 0.000004846 0.000007965 -0.000026804 -0.000008818 -0.000008650 -0.000006686 -0.000025408 -0.000009033 -0.000000200 -0.000001318 0.000000876 -0.000000201 0.000000413 -0.000001692 -0.000000254 0.000016313 0.000016508 -0.000010584 0.000001841 0.000000248 0.000000579 -0.000003539 0.000000481 -0.000010134 -0.000012574 -0.000012795 0.000000538 -0.000003190 0.000008485 0.000015098 0.000012421 -0.000006547 0.000020584 0.000023653 -0.000011976 -0.000010564 -0.000008332 0.000005056 -0.000013745 -0.000008416 0.000011803 0.000021271 0.000013529 -0.000001284 -0.000012177 0.000005857 0.000006030 -0.000010173 -0.000001355 -0.000001784 0.000030231 0.000009514 -0.000002070 -0.000007808 0.000000181 0.000011096 -0.000018852 -0.000016887 -0.000001919 -0.000003023 -0.000006501 -0.000006718 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.215,2.512,1.1798;.9078,1.787,1.4359;.371,2.6379,.1724;2.2609,.4642,.6858;2.5933,.486,-1.1208;2.0982,-.3099,-1.4787;-1.8568,1.0852,1.0545;-.6929,2.0301,1.2367;3.4758,.4683,-1.5041;-2.6285,1.0394,1.6244;1.788,.5523,1.54;1.1423,-.174,1.5438;.4639,-3.2578,.0329;-.0698,-4.055,-.0334;-.0647,-2.614,.5326;.5939,2.4254,-1.3468;1.3958,1.8678,-1.4282;-.1358,1.831,-1.5806;1.033,-1.4435,-1.9697;.9638,-2.2225,-1.3804;.1675,-1.0168,-1.8799;-1.6072,-.1655,.35;-.5526,-.903,1.0309;-2.7269,-.9631,.2668;-1.0886,.1542,-.946; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-BF3/ CONF5 gas EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.215,2.512,1.1798;.9078,1.787,1.4359;.371,2.6379,.1724;2.2609,.4642,.6858;2.5933,.486,-1.1208;2.0982,-.3099,-1.4787;-1.8568,1.0852,1.0545;-.6929,2.0301,1.2367;3.4758,.4683,-1.5041;-2.6285,1.0394,1.6244;1.788,.5523,1.54;1.1423,-.174,1.5438;.4639,-3.2578,.0329;-.0698,-4.055,-.0334;-.0647,-2.614,.5326;.5939,2.4254,-1.3468;1.3958,1.8678,-1.4282;-.1358,1.831,-1.5806;1.033,-1.4435,-1.9697;.9638,-2.2225,-1.3804;.1675,-1.0168,-1.8799;-1.6072,-.1655,.35;-.5526,-.903,1.0309;-2.7269,-.9631,.2668;-1.0886,.1542,-.946; Optimization 7H2O-BF3/ CONF5 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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 4 5 5 5 6 7 7 7 11 13 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 5 11 6 9 17 19 8 10 22 12 14 15 20 23 17 18 20 21 23 24 25 1.035 1.0271 1.0295 1.5198 1.5501 1.837 0.9803 1.0034 0.9624 1.8541 1.6311 1.5102 0.9604 1.457 0.9718 0.9617 0.9714 1.8218 1.8477 0.9801 0.9698 0.9793 0.9692 1.456 1.3773 1.4321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 3 5 4 4 4 6 6 9 8 8 10 2 2 4 14 14 15 13 3 3 17 5 6 6 20 13 7 7 7 23 23 24 15 1 1 1 4 5 5 5 5 5 5 7 7 7 11 11 11 13 13 13 15 16 16 16 17 19 19 19 20 22 22 22 22 22 22 23 3 8 8 11 6 9 17 9 17 17 10 22 22 4 12 12 15 20 20 23 17 18 18 16 20 21 21 19 23 24 25 24 25 25 22 103.1123 104.4002 104.2097 160.5792 104.6031 123.8807 93.1552 107.2036 102.318 122.6813 125.2757 117.606 112.5607 107.0224 102.8633 104.8801 106.4246 124.7442 99.8939 153.6538 106.0831 102.2476 104.2906 159.8271 114.7035 104.4374 103.3762 159.7677 109.4359 112.7711 107.9382 108.8942 105.9022 111.6574 122.2892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 1 1 5 1 1 1 5 1 2 3 6 8 2 3 6 8 11 16 19 7 11 16 19 7 17 4 7 6 17 4 7 6 -1 -1 -1 -1 -2 -2 -2 -2 170.91 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.1959 169.3122 165.0439 189.5748 169.6634 176.5622 181.1256 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 3 3 3 3 8 8 2 2 8 8 11 11 11 5 5 4 4 9 9 17 17 4 6 9 8 8 8 10 10 10 14 20 14 15 13 3 18 6 21 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 13 13 13 13 15 16 16 19 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 5 5 5 11 11 19 19 19 19 19 19 17 17 17 22 22 22 22 22 22 15 15 20 20 23 17 17 20 20 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 6 9 17 2 12 20 21 20 21 20 21 16 16 16 23 24 25 23 24 25 23 23 19 19 22 5 5 13 13 15 15 15 109.5474 -44.1321 -145.5428 60.7778 7.9001 -100.2198 113.9984 5.8785 -10.0795 96.7826 -116.059 -9.1968 -73.0843 164.0206 30.5164 -38.6498 70.1494 -37.4106 72.9062 98.0487 -151.6346 -131.9672 -21.6505 -37.1097 68.5838 -171.4316 57.262 178.6303 -57.5491 -100.1007 21.2675 145.0881 -155.1592 -24.2741 115.5365 -2.5155 91.6128 46.644 -60.8898 80.5625 -32.4842 173.9829 50.3007 -69.9051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00053 0.00062 0.00069 0.00102 0.00211 0.00335 0.00359 0.00413 0.00490 0.00569 0.00575 0.00750 0.00924 0.01024 0.01141 0.01170 0.01305 0.01443 0.01505 0.01625 0.01849 0.02003 0.02147 0.02183 0.02637 0.02696 0.03027 0.03042 0.03396 0.03571 0.03726 0.03914 0.03963 0.04747 0.05070 0.05795 0.06036 0.06266 0.07219 0.07487 0.07867 0.08365 0.08883 0.09743 0.10393 0.13470 0.14858 0.16009 0.19741 0.20557 0.25638 0.27489 0.31511 0.32408 0.34621 0.36994 0.39792 0.41103 0.45567 0.46802 0.47963 0.49719 0.50574 0.50728 0.51116 0.53904 0.54206 0.54527 Angle between quadratic step and forces= 68.81 degrees. 1 2 3 0.00076949 0.00000114 0.00000000 0.00000112 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 1.95590 1.94095 1.94540 2.87208 2.92929 3.47141 1.85253 1.89616 1.81861 3.50379 3.08239 2.85385 1.81498 2.75337 1.83639 1.81726 1.83572 3.44261 3.49156 1.85210 1.83266 1.85056 1.83152 2.75141 2.60264 2.70620 1.79965 1.82213 1.81880 2.80264 1.82567 2.16213 1.62587 1.87106 1.78579 2.14119 2.18647 2.05261 1.96455 1.86789 1.79530 1.83050 1.85746 2.17720 1.74348 2.68176 1.85150 1.78456 1.82021 2.78951 2.00195 1.82278 1.80426 2.78847 1.91002 1.96823 1.88388 1.90056 1.84834 1.94879 2.13435 2.98294 2.95303 2.95506 2.88056 3.30870 2.96118 3.08159 3.16124 1.91196 -0.77025 -2.54020 1.06077 0.13788 -1.74917 1.98965 0.10260 -0.17592 1.68918 -2.02561 -0.16052 -1.27556 2.86270 0.53261 -0.67457 1.22434 -0.65294 1.27245 1.71127 -2.64652 -2.30326 -0.37787 -0.64769 1.19701 -2.99205 0.99941 3.11769 -1.00442 -1.74709 0.37119 2.53227 -2.70804 -0.42366 2.01649 -0.04390 1.59895 0.81409 -1.06273 1.40608 -0.56696 3.03657 0.87791 -1.22007 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 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 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00002 -0.00001 -0.00041 0.00025 -0.00099 0.00008 0.00009 -0.00000 0.00046 -0.00049 0.00032 0.00001 -0.00003 -0.00000 -0.00000 0.00001 -0.00018 -0.00069 -0.00001 0.00004 0.00001 0.00000 0.00003 0.00006 0.00001 -0.00019 -0.00004 -0.00014 0.00012 0.00057 0.00027 -0.00052 0.00002 -0.00076 0.00028 -0.00064 0.00004 0.00024 0.00030 0.00009 0.00004 -0.00001 0.00143 -0.00042 0.00168 0.00006 -0.00049 -0.00003 0.00030 0.00026 0.00039 -0.00011 -0.00015 -0.00004 0.00009 -0.00005 -0.00005 0.00008 -0.00004 -0.00086 -0.00016 -0.00015 0.00057 0.00008 -0.00009 -0.00004 -0.00013 0.00012 -0.00055 0.00032 -0.00078 0.00009 0.00020 0.00005 -0.00001 -0.00016 0.00016 -0.00001 0.00029 0.00012 0.00267 0.00188 0.00180 -0.00190 -0.00166 -0.00048 -0.00017 0.00030 0.00061 0.00008 0.00039 -0.00036 0.00001 -0.00044 -0.00037 -0.00039 -0.00041 0.00065 0.00063 0.00060 0.00107 0.00248 -0.00021 -0.00063 -0.00235 0.00012 0.00064 -0.00124 -0.00175 0.00062 0.00056 0.00059 0.00013 -0.00002 -0.00001 -0.00041 0.00025 -0.00099 0.00008 0.00009 -0.00000 0.00046 -0.00049 0.00032 0.00001 -0.00003 -0.00000 -0.00000 0.00001 -0.00018 -0.00069 -0.00001 0.00004 0.00001 0.00000 0.00003 0.00006 0.00001 -0.00019 -0.00004 -0.00014 0.00012 0.00057 0.00027 -0.00052 0.00002 -0.00076 0.00028 -0.00064 0.00004 0.00024 0.00030 0.00009 0.00004 -0.00001 0.00143 -0.00042 0.00168 0.00006 -0.00048 -0.00003 0.00030 0.00026 0.00039 -0.00011 -0.00015 -0.00004 0.00009 -0.00005 -0.00005 0.00008 -0.00004 -0.00086 -0.00016 -0.00015 0.00057 0.00008 -0.00009 -0.00004 -0.00013 0.00012 -0.00055 0.00032 -0.00078 0.00009 0.00019 0.00005 -0.00001 -0.00016 0.00016 -0.00001 0.00029 0.00012 0.00267 0.00188 0.00180 -0.00190 -0.00166 -0.00048 -0.00017 0.00030 0.00061 0.00008 0.00039 -0.00036 0.00001 -0.00044 -0.00037 -0.00039 -0.00041 0.00065 0.00063 0.00060 0.00107 0.00248 -0.00021 -0.00063 -0.00235 0.00012 0.00064 -0.00124 -0.00175 0.00062 0.00056 0.00059 1.95603 1.94093 1.94539 2.87168 2.92954 3.47042 1.85261 1.89625 1.81860 3.50424 3.08190 2.85417 1.81500 2.75334 1.83639 1.81726 1.83573 3.44243 3.49087 1.85209 1.83271 1.85057 1.83152 2.75144 2.60271 2.70620 1.79946 1.82209 1.81866 2.80275 1.82623 2.16240 1.62534 1.87108 1.78503 2.14148 2.18583 2.05265 1.96479 1.86819 1.79539 1.83055 1.85745 2.17863 1.74306 2.68344 1.85156 1.78407 1.82019 2.78981 2.00221 1.82316 1.80414 2.78832 1.90998 1.96832 1.88383 1.90052 1.84842 1.94875 2.13348 2.98278 2.95287 2.95563 2.88064 3.30862 2.96114 3.08146 3.16135 1.91141 -0.76993 -2.54098 1.06086 0.13808 -1.74912 1.98963 0.10244 -0.17576 1.68916 -2.02532 -0.16039 -1.27289 2.86458 0.53441 -0.67646 1.22267 -0.65341 1.27228 1.71157 -2.64592 -2.30318 -0.37748 -0.64804 1.19702 -2.99249 0.99904 3.11730 -1.00484 -1.74644 0.37182 2.53287 -2.70697 -0.42118 2.01628 -0.04454 1.59660 0.81421 -1.06209 1.40484 -0.56871 3.03719 0.87847 -1.21949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.003562 0.000770 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.949430e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 831.3575082640 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0276214944 0.000000 1.035017 0.000000 1.027104 1.615098 0.000000 2.936564 2.035505 2.925801 0.000000 3.879882 3.327119 3.352840 1.836991 0.000000 4.310168 3.782711 3.794626 2.304516 1.003403 0.000000 2.518717 2.877645 2.855165 4.180537 4.989401 4.899548 0.000000 1.029461 1.631264 1.622910 3.388281 4.329048 4.543040 1.510191 0.000000 4.691822 4.120345 4.142228 2.504341 0.962365 1.582459 5.946769 5.227753 0.000000 3.232951 3.619383 3.696005 5.011822 5.925348 5.813105 0.960448 2.208722 6.883109 0.000000 2.538596 1.519842 2.868386 0.980319 2.780703 3.154705 3.715372 2.903554 3.481699 4.444100 0.000000 2.864795 1.977848 3.222159 1.547465 3.104998 3.173038 3.289329 2.884504 3.892014 3.962105 0.971776 0.000000 5.887969 5.254981 5.898062 4.184277 4.458824 3.693995 5.029016 5.545188 5.031642 5.528337 4.305948 3.500459 0.000000 6.684186 6.102659 6.710513 5.135352 5.375416 4.562301 5.549595 6.247338 5.932491 5.937023 5.210925 4.361091 0.961654 0.000000 5.174308 4.596758 5.282250 3.860960 4.405558 3.746007 4.143442 4.739002 5.117065 4.594883 3.804309 2.904025 0.971422 1.548134 0.000000 2.556297 2.872165 1.550115 3.279717 2.794605 3.124472 3.683553 2.913139 3.487189 4.597099 3.642465 3.925984 5.849725 6.645381 5.418679 0.000000 2.934403 2.906438 2.050656 2.680905 1.854124 2.288753 4.166010 3.389734 2.508166 5.118574 3.270168 3.614680 5.410610 6.258809 5.105351 0.980090 0.000000 2.864768 3.192234 1.995291 3.570539 3.077037 3.095863 3.234544 2.878760 3.860880 4.136777 3.882517 3.926301 5.372026 6.086276 4.922305 0.969803 1.539589 0.000000 5.121961 4.695663 4.656681 3.492589 2.622628 1.631131 4.887842 5.032417 3.136722 5.699946 4.107387 3.737437 2.761446 3.432945 2.972639 3.943281 3.374858 3.498525 0.000000 5.434271 4.900046 5.136776 3.629020 3.171602 2.225910 4.982514 5.261027 3.683245 5.707362 4.111855 3.574853 1.821752 2.498082 2.206941 4.662793 4.113388 4.204789 0.979272 0.000000 4.670785 4.404894 4.196426 3.627400 2.952853 2.094812 4.138408 4.442561 3.645815 4.932089 4.096726 3.658197 2.961152 3.563170 2.902600 3.509266 3.167619 2.879462 0.969199 1.528877 0.000000 3.343396 3.363998 3.435681 3.933361 4.497982 4.134615 1.457022 2.538278 5.447634 2.029572 3.668588 2.997549 3.735279 4.199799 2.899623 3.799623 4.039111 3.143025 3.739637 3.719612 2.974276 0.000000 3.503417 3.087488 3.758735 3.147027 4.056560 3.698204 2.377940 2.943679 4.953276 2.904315 2.802712 1.915007 2.752147 3.361629 1.847652 4.248137 4.185795 3.803811 3.436543 3.139242 3.000679 1.455982 0.000000 4.643827 4.705397 4.751123 5.204889 5.685953 5.172547 2.360752 3.746621 6.607515 2.421358 4.929686 4.150276 3.937248 4.087781 3.143824 5.011384 5.280528 4.234874 4.401109 4.233285 3.603948 1.377260 2.305521 0.000000 3.431862 3.510646 3.090300 3.738648 3.700909 3.264132 2.336444 2.905088 4.609106 3.124445 3.822681 3.359145 3.874267 4.425788 3.301144 2.854822 3.056327 2.030343 2.846338 3.170121 1.954704 1.432058 2.305051 2.324527 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2138,-1.4659,.7306;-1.9083,-.7021,1.3587;-2.4365,-.9741,-.1432;-1.439,1.277,1.4374;-1.686,2.2929,-.0731;-.7635,2.4182,-.4473;.0348,-2.3881,.0694;-1.3494,-1.9825,.5166;-2.1138,3.155,-.0758;.471,-3.2136,.295;-1.2547,.5045,2.012;-.3065,.3268,1.8948;2.6602,1.8364,.8118;3.6133,1.8084,.6869;2.3736,.918,.9457;-2.4151,-.0592,-1.3943;-2.3212,.857,-1.0592;-1.5498,-.2619,-1.7826;.7262,2.3065,-1.1024;1.4616,2.3565,-.4576;.7779,1.3963,-1.4313;.9795,-1.3258,-.25;1.1354,-.4528,.9047;2.2173,-1.8057,-.6167;.4007,-.5156,-1.2792; 0.7311365 0.6731185 0.4897374 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.76D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031892171184 -860.031892171 1 8.574071701419e+02 -3.702527637625e+03 1.153758688542e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.55D+01 1.09D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.49D+00 2.47D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.65D-02 2.11D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.73D-04 1.33D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 3.72D-07 5.93D-05. 49 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 4.02D-10 2.57D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 3.82D-13 7.38D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.93D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 429 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.367 -1.203 77.630 0.736 -0.390 68.437 91.908 -2.478 91.392 0.172 -0.132 83.878 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4547.500S Tue Apr 25 02:24:14 2023 -24.65895 -24.65876 -24.64278 -19.19982 -19.15798 -19.15727 -19.15526 -19.14571 -19.14378 -19.13337 -6.86912 -1.20891 -1.16765 -1.16289 -1.10916 -1.05338 -1.04775 -1.03940 -1.03479 -1.02975 -1.01783 -0.60267 -0.59749 -0.59281 -0.57527 -0.56569 -0.56415 -0.55981 -0.53947 -0.53759 -0.51217 -0.50818 -0.47204 -0.45948 -0.44316 -0.43526 -0.42987 -0.42862 -0.42315 -0.41236 -0.40257 -0.39981 -0.39004 -0.37893 -0.37224 -0.35718 -0.35282 -0.35194 -0.34273 -0.33622 -0.33225 -0.01985 0.00215 0.00967 0.02917 0.04046 0.06970 0.07091 0.07674 0.09062 0.09489 0.10796 0.11703 0.12470 0.13328 0.13450 0.13911 0.14905 0.15244 0.16122 0.16538 0.17782 0.18204 0.18634 0.19071 0.20042 0.20515 0.20580 0.20847 0.22234 0.22642 0.22782 0.22980 0.24040 0.24626 0.25141 0.25569 0.25822 0.26444 0.26963 0.27538 0.28719 0.29411 0.29849 0.30528 0.30592 0.31936 0.32972 0.33914 0.34803 0.35402 0.36277 0.39860 0.40687 0.41627 0.42302 0.43659 0.44272 0.46233 0.48418 0.49199 0.49413 0.49847 0.50445 0.51070 0.51726 0.53156 0.53623 0.54753 0.55377 0.56830 0.57380 0.58743 0.60417 0.61024 0.61877 0.62664 0.63222 0.65057 0.66693 0.75355 0.91075 0.92966 0.93151 0.94047 0.94605 0.95131 0.95913 0.96873 0.98534 0.98922 0.99495 1.00478 1.01103 1.02385 1.03181 1.04926 1.05876 1.06422 1.07448 1.08115 1.09796 1.13441 1.18407 1.21352 1.21947 1.23783 1.25779 1.26202 1.27760 1.30061 1.31372 1.32163 1.32963 1.33898 1.34851 1.36626 1.38311 1.39140 1.39732 1.40765 1.41899 1.43473 1.44265 1.45407 1.46519 1.47413 1.48359 1.49469 1.50084 1.51906 1.52330 1.52969 1.55369 1.56787 1.58316 1.59486 1.61801 1.62096 1.66061 1.67064 1.68742 1.69585 1.73925 1.74644 1.76002 1.78138 1.79621 1.82649 1.86928 1.97334 2.01764 2.02200 2.03223 2.04367 2.07530 2.10277 2.13653 2.16131 2.17075 2.19200 2.21252 2.24490 2.26790 2.28115 2.30971 2.32922 2.37352 2.38499 2.41409 2.45298 2.47112 2.51515 2.58210 2.61464 2.64013 2.65735 2.67324 2.69806 2.71789 2.72965 2.79894 2.83072 2.85101 2.90060 3.04534 3.05749 3.08548 3.09151 3.10651 3.11454 3.11682 3.13320 3.14009 3.14053 3.14984 3.18408 3.19476 3.26500 3.29453 3.30419 3.30593 3.31102 3.32748 3.34565 3.47035 3.50193 3.62821 3.64768 3.68951 3.69524 3.74066 3.77294 3.79536 3.80903 3.81137 3.83376 3.83855 3.85383 3.85921 3.86209 3.87551 3.88135 3.89055 3.89604 3.91049 3.92589 3.93783 3.97724 4.08439 4.21555 4.22811 4.34941 4.63680 4.66255 4.94660 4.97075 4.98055 4.98876 4.99737 5.01064 5.17527 5.28498 5.34580 5.36156 5.38454 5.41177 5.46693 5.53811 5.60031 5.62254 5.62889 5.64074 5.65127 5.66146 5.70504 6.31309 6.34196 6.38609 6.42195 6.44933 6.48716 6.58241 6.61210 6.63943 14.53670 49.85787 49.86136 49.89761 49.90212 49.92016 49.92834 49.95496 66.83305 66.83698 66.84540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.622208 0.438607 0.418261 0.358275 -0.791940 0.419620 -0.824478 0.478879 0.322975 0.320970 -0.567958 0.281974 -0.600419 0.277371 0.292117 -0.540445 0.347357 0.276816 -0.620888 0.379135 0.272920 0.958798 -0.476238 -0.329370 -0.470131 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.713539 -0.049345 -0.503508 0.072291 -0.030931 0.083729 0.031167 0.958798 -0.476238 -0.329370 -0.470131 -0.00000 -3.13518707e-01 3.19006432e-01 3.77246968e-01 7.83671511e+01 -1.20313124e+00 7.76295605e+01 7.35849029e-01 -3.89931330e-01 6.84370648e+01 -5.8869 0.0010 0.0010 0.0011 3.8908 7.7387 36.5485 58.7152 60.5270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.5447 58.7139 60.5242 66.2335 73.3807 81.1725 108.0709 120.2953 142.0546 152.5447 174.0666 176.1522 207.7290 219.1964 243.9833 247.9817 264.4782 316.7081 322.9371 334.2295 348.5128 351.9286 368.4144 402.0558 417.1913 461.6855 490.0404 494.7534 497.4706 519.2129 553.5717 601.3396 636.1029 640.9223 692.9255 723.2230 735.7950 817.9696 856.2851 888.8262 906.2482 937.9272 961.0895 1004.4545 1067.7929 1079.2563 1226.3741 1485.3197 1625.3721 1658.0759 1695.6636 1708.5740 1732.0801 1794.9976 1847.7101 2517.8197 2610.4861 2872.9702 3077.9061 3516.8238 3551.9351 3562.0288 3694.7721 3720.8470 3750.8045 3765.1712 3872.3946 3890.8228 3892.9842 5.6802 9.0330 6.8670 6.6200 7.8049 6.1239 5.8867 6.8537 5.2378 5.7950 6.9208 4.8879 4.6730 1.3081 2.3157 1.8006 4.7363 5.4886 3.3707 1.3706 5.1530 1.2326 3.5278 6.0486 1.0975 1.1626 4.2706 1.4269 4.1754 3.2045 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-0.000008874 -0.000008674 -0.000006673 -0.000025409 -0.000009033 -0.000000262 -0.000001359 0.000000870 -0.000000141 0.000000416 -0.000001713 -0.000000246 0.000016312 0.000016503 -0.000010598 0.000001837 0.000000256 0.000000581 -0.000003530 0.000000479 -0.000010162 -0.000012543 -0.000012788 0.000000537 -0.000003182 0.000008493 0.000015124 0.000012377 -0.000006559 0.000020577 0.000023625 -0.000011962 -0.000010575 -0.000008321 0.000005055 -0.000013728 -0.000008401 0.000011805 0.000021258 0.000013533 -0.000001258 -0.000012172 0.000005879 0.000006014 -0.000010150 -0.000001366 -0.000001789 0.000030239 0.000009551 -0.000002051 -0.000007795 0.000000182 0.000011098 -0.000018879 -0.000016909 -0.000001923 -0.000003018 -0.000006498 -0.000006729 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.215,2.512,1.1798;.9078,1.787,1.4359;.371,2.6379,.1724;2.2609,.4642,.6858;2.5933,.486,-1.1208;2.0982,-.3099,-1.4787;-1.8568,1.0852,1.0545;-.6929,2.0301,1.2367;3.4758,.4683,-1.5041;-2.6285,1.0394,1.6244;1.788,.5523,1.54;1.1423,-.174,1.5438;.4639,-3.2578,.0329;-.0698,-4.055,-.0334;-.0647,-2.614,.5326;.5939,2.4254,-1.3468;1.3958,1.8678,-1.4282;-.1358,1.831,-1.5806;1.033,-1.4435,-1.9697;.9638,-2.2225,-1.3804;.1675,-1.0168,-1.8799;-1.6072,-.1655,.35;-.5526,-.903,1.0309;-2.7269,-.9631,.2668;-1.0886,.1542,-.946; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.215,2.512,1.1798;.9078,1.787,1.4359;.371,2.6379,.1724;2.2609,.4642,.6858;2.5933,.486,-1.1208;2.0982,-.3099,-1.4787;-1.8568,1.0852,1.0545;-.6929,2.0301,1.2367;3.4758,.4683,-1.5041;-2.6285,1.0394,1.6244;1.788,.5523,1.54;1.1423,-.174,1.5438;.4639,-3.2578,.0329;-.0698,-4.055,-.0334;-.0647,-2.614,.5326;.5939,2.4254,-1.3468;1.3958,1.8678,-1.4282;-.1358,1.831,-1.5806;1.033,-1.4435,-1.9697;.9638,-2.2225,-1.3804;.1675,-1.0168,-1.8799;-1.6072,-.1655,.35;-.5526,-.903,1.0309;-2.7269,-.9631,.2668;-1.0886,.1542,-.946; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #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 7H2O-BF3/ CONF5 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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 831.3575082640 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0276214944 0.000000 1.035017 0.000000 1.027104 1.615098 0.000000 2.936564 2.035505 2.925801 0.000000 3.879882 3.327119 3.352840 1.836991 0.000000 4.310168 3.782711 3.794626 2.304516 1.003403 0.000000 2.518717 2.877645 2.855165 4.180537 4.989401 4.899548 0.000000 1.029461 1.631264 1.622910 3.388281 4.329048 4.543040 1.510191 0.000000 4.691822 4.120345 4.142228 2.504341 0.962365 1.582459 5.946769 5.227753 0.000000 3.232951 3.619383 3.696005 5.011822 5.925348 5.813105 0.960448 2.208722 6.883109 0.000000 2.538596 1.519842 2.868386 0.980319 2.780703 3.154705 3.715372 2.903554 3.481699 4.444100 0.000000 2.864795 1.977848 3.222159 1.547465 3.104998 3.173038 3.289329 2.884504 3.892014 3.962105 0.971776 0.000000 5.887969 5.254981 5.898062 4.184277 4.458824 3.693995 5.029016 5.545188 5.031642 5.528337 4.305948 3.500459 0.000000 6.684186 6.102659 6.710513 5.135352 5.375416 4.562301 5.549595 6.247338 5.932491 5.937023 5.210925 4.361091 0.961654 0.000000 5.174308 4.596758 5.282250 3.860960 4.405558 3.746007 4.143442 4.739002 5.117065 4.594883 3.804309 2.904025 0.971422 1.548134 0.000000 2.556297 2.872165 1.550115 3.279717 2.794605 3.124472 3.683553 2.913139 3.487189 4.597099 3.642465 3.925984 5.849725 6.645381 5.418679 0.000000 2.934403 2.906438 2.050656 2.680905 1.854124 2.288753 4.166010 3.389734 2.508166 5.118574 3.270168 3.614680 5.410610 6.258809 5.105351 0.980090 0.000000 2.864768 3.192234 1.995291 3.570539 3.077037 3.095863 3.234544 2.878760 3.860880 4.136777 3.882517 3.926301 5.372026 6.086276 4.922305 0.969803 1.539589 0.000000 5.121961 4.695663 4.656681 3.492589 2.622628 1.631131 4.887842 5.032417 3.136722 5.699946 4.107387 3.737437 2.761446 3.432945 2.972639 3.943281 3.374858 3.498525 0.000000 5.434271 4.900046 5.136776 3.629020 3.171602 2.225910 4.982514 5.261027 3.683245 5.707362 4.111855 3.574853 1.821752 2.498082 2.206941 4.662793 4.113388 4.204789 0.979272 0.000000 4.670785 4.404894 4.196426 3.627400 2.952853 2.094812 4.138408 4.442561 3.645815 4.932089 4.096726 3.658197 2.961152 3.563170 2.902600 3.509266 3.167619 2.879462 0.969199 1.528877 0.000000 3.343396 3.363998 3.435681 3.933361 4.497982 4.134615 1.457022 2.538278 5.447634 2.029572 3.668588 2.997549 3.735279 4.199799 2.899623 3.799623 4.039111 3.143025 3.739637 3.719612 2.974276 0.000000 3.503417 3.087488 3.758735 3.147027 4.056560 3.698204 2.377940 2.943679 4.953276 2.904315 2.802712 1.915007 2.752147 3.361629 1.847652 4.248137 4.185795 3.803811 3.436543 3.139242 3.000679 1.455982 0.000000 4.643827 4.705397 4.751123 5.204889 5.685953 5.172547 2.360752 3.746621 6.607515 2.421358 4.929686 4.150276 3.937248 4.087781 3.143824 5.011384 5.280528 4.234874 4.401109 4.233285 3.603948 1.377260 2.305521 0.000000 3.431862 3.510646 3.090300 3.738648 3.700909 3.264132 2.336444 2.905088 4.609106 3.124445 3.822681 3.359145 3.874267 4.425788 3.301144 2.854822 3.056327 2.030343 2.846338 3.170121 1.954704 1.432058 2.305051 2.324527 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2138,-1.4659,.7306;-1.9083,-.7021,1.3587;-2.4365,-.9741,-.1432;-1.439,1.277,1.4374;-1.686,2.2929,-.0731;-.7635,2.4182,-.4473;.0348,-2.3881,.0694;-1.3494,-1.9825,.5166;-2.1138,3.155,-.0758;.471,-3.2136,.295;-1.2547,.5045,2.012;-.3065,.3268,1.8948;2.6602,1.8364,.8118;3.6133,1.8084,.6869;2.3736,.918,.9457;-2.4151,-.0592,-1.3943;-2.3212,.857,-1.0592;-1.5498,-.2619,-1.7826;.7262,2.3065,-1.1024;1.4616,2.3565,-.4576;.7779,1.3963,-1.4313;.9795,-1.3258,-.25;1.1354,-.4528,.9047;2.2173,-1.8057,-.6167;.4007,-.5156,-1.2792; 0.7311365 0.6731185 0.4897374 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.76D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031892171194 -860.031892171 1 8.574071589220e+02 -3.702527633329e+03 1.153758695467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT51S Tue Apr 25 02:24:21 2023 -24.65895 -24.65876 -24.64278 -19.19982 -19.15798 -19.15727 -19.15526 -19.14571 -19.14378 -19.13337 -6.86912 -1.20891 -1.16765 -1.16289 -1.10916 -1.05338 -1.04775 -1.03940 -1.03479 -1.02975 -1.01783 -0.60267 -0.59749 -0.59281 -0.57527 -0.56569 -0.56415 -0.55981 -0.53947 -0.53759 -0.51217 -0.50818 -0.47204 -0.45948 -0.44316 -0.43526 -0.42987 -0.42862 -0.42315 -0.41236 -0.40257 -0.39981 -0.39004 -0.37893 -0.37224 -0.35718 -0.35282 -0.35194 -0.34273 -0.33622 -0.33225 -0.01985 0.00215 0.00967 0.02917 0.04046 0.06970 0.07091 0.07674 0.09062 0.09489 0.10796 0.11703 0.12470 0.13328 0.13450 0.13911 0.14905 0.15244 0.16122 0.16538 0.17782 0.18204 0.18634 0.19071 0.20042 0.20515 0.20580 0.20847 0.22234 0.22642 0.22782 0.22980 0.24040 0.24626 0.25141 0.25569 0.25822 0.26444 0.26963 0.27538 0.28719 0.29411 0.29849 0.30528 0.30592 0.31936 0.32972 0.33914 0.34803 0.35402 0.36277 0.39860 0.40687 0.41627 0.42302 0.43659 0.44272 0.46233 0.48418 0.49199 0.49413 0.49847 0.50445 0.51070 0.51726 0.53156 0.53623 0.54753 0.55377 0.56830 0.57380 0.58743 0.60417 0.61024 0.61877 0.62664 0.63222 0.65057 0.66693 0.75355 0.91075 0.92966 0.93151 0.94047 0.94605 0.95131 0.95913 0.96873 0.98534 0.98922 0.99495 1.00478 1.01103 1.02385 1.03181 1.04926 1.05876 1.06422 1.07448 1.08115 1.09796 1.13441 1.18407 1.21352 1.21947 1.23783 1.25779 1.26202 1.27760 1.30061 1.31372 1.32163 1.32963 1.33898 1.34851 1.36626 1.38311 1.39140 1.39732 1.40765 1.41899 1.43473 1.44265 1.45407 1.46519 1.47413 1.48359 1.49469 1.50084 1.51906 1.52330 1.52969 1.55369 1.56787 1.58316 1.59486 1.61801 1.62096 1.66061 1.67064 1.68742 1.69585 1.73925 1.74644 1.76002 1.78138 1.79621 1.82649 1.86928 1.97334 2.01764 2.02200 2.03223 2.04367 2.07530 2.10277 2.13653 2.16131 2.17075 2.19200 2.21252 2.24490 2.26790 2.28115 2.30971 2.32922 2.37352 2.38499 2.41409 2.45298 2.47112 2.51515 2.58210 2.61464 2.64013 2.65735 2.67324 2.69806 2.71789 2.72965 2.79894 2.83072 2.85101 2.90060 3.04534 3.05749 3.08548 3.09151 3.10651 3.11454 3.11682 3.13320 3.14009 3.14053 3.14984 3.18408 3.19476 3.26500 3.29453 3.30419 3.30593 3.31102 3.32748 3.34565 3.47035 3.50193 3.62821 3.64769 3.68951 3.69524 3.74066 3.77294 3.79536 3.80903 3.81137 3.83376 3.83855 3.85383 3.85921 3.86209 3.87551 3.88135 3.89055 3.89604 3.91049 3.92589 3.93783 3.97724 4.08439 4.21555 4.22811 4.34941 4.63681 4.66255 4.94660 4.97075 4.98055 4.98876 4.99737 5.01064 5.17527 5.28498 5.34580 5.36156 5.38454 5.41177 5.46693 5.53811 5.60031 5.62254 5.62889 5.64074 5.65127 5.66146 5.70504 6.31309 6.34196 6.38609 6.42195 6.44933 6.48716 6.58241 6.61210 6.63943 14.53670 49.85787 49.86136 49.89762 49.90212 49.92016 49.92834 49.95496 66.83305 66.83698 66.84540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.622208 0.438607 0.418261 0.358275 -0.791940 0.419619 -0.824478 0.478879 0.322975 0.320970 -0.567958 0.281974 -0.600420 0.277371 0.292117 -0.540445 0.347357 0.276816 -0.620888 0.379135 0.272920 0.958797 -0.476238 -0.329370 -0.470131 -0.00000 -0.7969 0.8108 0.9589 1.4872 -65.3685 -59.7995 -75.7297 -2.4613 2.5587 -2.5845 1.5974 7.1664 -8.7638 -2.4613 2.5587 -2.5845 47.4142 -12.6582 -11.2729 -21.7571 40.3258 11.4582 8.4983 -9.5474 10.8726 -3.5262 -1084.8832 -929.3925 -534.2013 40.7505 6.5874 -117.2092 -6.4073 10.4135 -4.9361 -349.5722 -327.3187 -298.6120 -5.1443 14.1455 -9.0941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0318922 RMSD=3.422e-09 Dipole=0.5482707,0.0618864,0.1947912 Quadrupole=2.0949244,0.6277834,-2.7227078,0.0280149,-6.3576699,0.5171038 PG=C01 [X(B1F3H14O7)] 0 0.2149921225 2.5120285557 1.1797945578 0 0.9077765992 1.786954572 1.4358774887 0 0.3709716219 2.6378932043 0.1724362144 0 2.2608725269 0.464170454 0.6857744292 0 2.593290282 0.4860372649 -1.1207573206 0 2.0981818069 -0.3099102908 -1.478740491 0 -1.8568048906 1.0851790838 1.0545130416 0 -0.6929154667 2.0300936406 1.2366552525 0 3.4758289667 0.468305637 -1.504108394 0 -2.6285457564 1.0394189743 1.6244097751 0 1.7879708917 0.5523107854 1.5399522529 0 1.1423271851 -0.1739660857 1.5438462795 0 0.4639492823 -3.2577834086 0.0328574412 0 -0.0698028082 -4.0549637225 -0.0334017177 0 -0.0646987314 -2.6140227035 0.5326220703 0 0.5939252671 2.425437245 -1.346777212 0 1.3958072563 1.8678179498 -1.428153 0 -0.1357682436 1.8309883744 -1.5806487008 0 1.0330264396 -1.4434983461 -1.9696676054 0 0.9637929011 -2.2225418546 -1.380369472 0 0.1674638559 -1.0167876827 -1.8798508277 0 -1.6072091716 -0.1655287698 0.3499948373 0 -0.5525590194 -0.9030321136 1.0309394475 0 -2.7269296589 -0.9631171558 0.2667861462 0 -1.0885649572 0.1541809018 -0.9459923664 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.215,2.512,1.1798;.9078,1.787,1.4359;.371,2.6379,.1724;2.2609,.4642,.6858;2.5933,.486,-1.1208;2.0982,-.3099,-1.4787;-1.8568,1.0852,1.0545;-.6929,2.0301,1.2367;3.4758,.4683,-1.5041;-2.6285,1.0394,1.6244;1.788,.5523,1.54;1.1423,-.174,1.5438;.4639,-3.2578,.0329;-.0698,-4.055,-.0334;-.0647,-2.614,.5326;.5939,2.4254,-1.3468;1.3958,1.8678,-1.4282;-.1358,1.831,-1.5806;1.033,-1.4435,-1.9697;.9638,-2.2225,-1.3804;.1675,-1.0168,-1.8799;-1.6072,-.1655,.35;-.5526,-.903,1.0309;-2.7269,-.9631,.2668;-1.0886,.1542,-.946; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #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 7H2O-BF3/ CONF5 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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 831.3575082640 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0276214944 0.000000 1.035017 0.000000 1.027104 1.615098 0.000000 2.936564 2.035505 2.925801 0.000000 3.879882 3.327119 3.352840 1.836991 0.000000 4.310168 3.782711 3.794626 2.304516 1.003403 0.000000 2.518717 2.877645 2.855165 4.180537 4.989401 4.899548 0.000000 1.029461 1.631264 1.622910 3.388281 4.329048 4.543040 1.510191 0.000000 4.691822 4.120345 4.142228 2.504341 0.962365 1.582459 5.946769 5.227753 0.000000 3.232951 3.619383 3.696005 5.011822 5.925348 5.813105 0.960448 2.208722 6.883109 0.000000 2.538596 1.519842 2.868386 0.980319 2.780703 3.154705 3.715372 2.903554 3.481699 4.444100 0.000000 2.864795 1.977848 3.222159 1.547465 3.104998 3.173038 3.289329 2.884504 3.892014 3.962105 0.971776 0.000000 5.887969 5.254981 5.898062 4.184277 4.458824 3.693995 5.029016 5.545188 5.031642 5.528337 4.305948 3.500459 0.000000 6.684186 6.102659 6.710513 5.135352 5.375416 4.562301 5.549595 6.247338 5.932491 5.937023 5.210925 4.361091 0.961654 0.000000 5.174308 4.596758 5.282250 3.860960 4.405558 3.746007 4.143442 4.739002 5.117065 4.594883 3.804309 2.904025 0.971422 1.548134 0.000000 2.556297 2.872165 1.550115 3.279717 2.794605 3.124472 3.683553 2.913139 3.487189 4.597099 3.642465 3.925984 5.849725 6.645381 5.418679 0.000000 2.934403 2.906438 2.050656 2.680905 1.854124 2.288753 4.166010 3.389734 2.508166 5.118574 3.270168 3.614680 5.410610 6.258809 5.105351 0.980090 0.000000 2.864768 3.192234 1.995291 3.570539 3.077037 3.095863 3.234544 2.878760 3.860880 4.136777 3.882517 3.926301 5.372026 6.086276 4.922305 0.969803 1.539589 0.000000 5.121961 4.695663 4.656681 3.492589 2.622628 1.631131 4.887842 5.032417 3.136722 5.699946 4.107387 3.737437 2.761446 3.432945 2.972639 3.943281 3.374858 3.498525 0.000000 5.434271 4.900046 5.136776 3.629020 3.171602 2.225910 4.982514 5.261027 3.683245 5.707362 4.111855 3.574853 1.821752 2.498082 2.206941 4.662793 4.113388 4.204789 0.979272 0.000000 4.670785 4.404894 4.196426 3.627400 2.952853 2.094812 4.138408 4.442561 3.645815 4.932089 4.096726 3.658197 2.961152 3.563170 2.902600 3.509266 3.167619 2.879462 0.969199 1.528877 0.000000 3.343396 3.363998 3.435681 3.933361 4.497982 4.134615 1.457022 2.538278 5.447634 2.029572 3.668588 2.997549 3.735279 4.199799 2.899623 3.799623 4.039111 3.143025 3.739637 3.719612 2.974276 0.000000 3.503417 3.087488 3.758735 3.147027 4.056560 3.698204 2.377940 2.943679 4.953276 2.904315 2.802712 1.915007 2.752147 3.361629 1.847652 4.248137 4.185795 3.803811 3.436543 3.139242 3.000679 1.455982 0.000000 4.643827 4.705397 4.751123 5.204889 5.685953 5.172547 2.360752 3.746621 6.607515 2.421358 4.929686 4.150276 3.937248 4.087781 3.143824 5.011384 5.280528 4.234874 4.401109 4.233285 3.603948 1.377260 2.305521 0.000000 3.431862 3.510646 3.090300 3.738648 3.700909 3.264132 2.336444 2.905088 4.609106 3.124445 3.822681 3.359145 3.874267 4.425788 3.301144 2.854822 3.056327 2.030343 2.846338 3.170121 1.954704 1.432058 2.305051 2.324527 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2138,-1.4659,.7306;-1.9083,-.7021,1.3587;-2.4365,-.9741,-.1432;-1.439,1.277,1.4374;-1.686,2.2929,-.0731;-.7635,2.4182,-.4473;.0348,-2.3881,.0694;-1.3494,-1.9825,.5166;-2.1138,3.155,-.0758;.471,-3.2136,.295;-1.2547,.5045,2.012;-.3065,.3268,1.8948;2.6602,1.8364,.8118;3.6133,1.8084,.6869;2.3736,.918,.9457;-2.4151,-.0592,-1.3943;-2.3212,.857,-1.0592;-1.5498,-.2619,-1.7826;.7262,2.3065,-1.1024;1.4616,2.3565,-.4576;.7779,1.3963,-1.4313;.9795,-1.3258,-.25;1.1354,-.4528,.9047;2.2173,-1.8057,-.6167;.4007,-.5156,-1.2792; 0.7311365 0.6731185 0.4897374 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.76D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.031892171194 -860.031892171 1 8.574071589220e+02 -3.702527633329e+03 1.153758695467e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6853 161.33 0.0430 0.000 50 52 -0.12433 51 52 0.66620 51 53 0.17113 -859.749463349 2 Singlet-A 7.7519 159.94 0.0388 0.000 50 52 0.61771 50 53 0.15232 50 54 0.25649 51 52 0.13242 3 Singlet-A 7.8582 157.78 0.0074 0.000 49 52 0.64451 49 53 -0.26276 4 Singlet-A 8.1913 151.36 0.0048 0.000 46 52 0.41852 46 53 0.13069 46 54 -0.11121 47 52 -0.32115 48 52 -0.40154 5 Singlet-A 8.2094 151.03 0.0192 0.000 46 52 0.26312 47 52 -0.27770 48 52 0.55595 6 Singlet-A 8.2382 150.50 0.1226 0.000 46 52 0.39071 46 53 0.13936 46 54 -0.10503 47 52 0.52746 47 54 -0.10397 7 Singlet-A 8.4244 147.17 0.0099 0.000 50 52 -0.31112 50 53 0.25429 50 54 0.53777 8 Singlet-A 8.4935 145.98 0.0019 0.000 49 52 0.21489 49 53 0.45583 51 52 -0.10534 51 53 0.44327 9 Singlet-A 8.5093 145.70 0.0132 0.000 49 52 -0.16085 49 53 -0.40800 50 53 -0.12205 51 52 -0.13530 51 53 0.48906 51 54 -0.11481 10 Singlet-A 8.5383 145.21 0.0026 0.000 50 54 -0.10666 51 53 0.13824 51 54 0.67161 11 Singlet-A 8.6772 142.89 0.0021 0.000 45 52 -0.12912 49 53 -0.14699 50 53 0.59996 50 54 -0.28939 12 Singlet-A 8.7443 141.79 0.0241 0.000 45 52 0.65707 45 53 -0.19523 50 53 0.12520 13 Singlet-A 8.9069 139.20 0.0027 0.000 44 52 -0.43571 49 54 0.51572 14 Singlet-A 8.9478 138.56 0.0034 0.000 44 52 0.44958 47 53 -0.13604 48 53 -0.18328 49 54 0.45188 15 Singlet-A 8.9679 138.25 0.0027 0.000 44 52 0.19148 48 53 0.65164 48 54 -0.11183 16 Singlet-A 9.0053 137.68 0.0010 0.000 44 52 0.20415 47 53 0.62194 47 54 -0.11448 17 Singlet-A 9.0278 137.34 0.0063 0.000 46 52 -0.25673 46 53 0.45570 46 54 -0.27062 46 56 0.18611 47 53 -0.19802 51 55 -0.22292 18 Singlet-A 9.0647 136.78 0.0027 0.000 46 53 0.19021 46 54 -0.11001 51 55 0.63004 19 Singlet-A 9.2010 134.75 0.0019 0.000 47 54 0.11202 48 53 0.12971 48 54 0.67207 20 Singlet-A 9.2233 134.42 0.0199 0.000 43 52 0.60497 43 53 0.10957 47 54 0.17161 50 55 0.17554 PT3719.100S Tue Apr 25 02:32:07 2023 -24.65895 -24.65876 -24.64278 -19.19982 -19.15798 -19.15727 -19.15526 -19.14571 -19.14378 -19.13337 -6.86912 -1.20891 -1.16765 -1.16289 -1.10916 -1.05338 -1.04775 -1.03940 -1.03479 -1.02975 -1.01783 -0.60267 -0.59749 -0.59281 -0.57527 -0.56569 -0.56415 -0.55981 -0.53947 -0.53759 -0.51217 -0.50818 -0.47204 -0.45948 -0.44316 -0.43526 -0.42987 -0.42862 -0.42315 -0.41236 -0.40257 -0.39981 -0.39004 -0.37893 -0.37224 -0.35718 -0.35282 -0.35194 -0.34273 -0.33622 -0.33225 -0.01985 0.00215 0.00967 0.02917 0.04046 0.06970 0.07091 0.07674 0.09062 0.09489 0.10796 0.11703 0.12470 0.13328 0.13450 0.13911 0.14905 0.15244 0.16122 0.16538 0.17782 0.18204 0.18634 0.19071 0.20042 0.20515 0.20580 0.20847 0.22234 0.22642 0.22782 0.22980 0.24040 0.24626 0.25141 0.25569 0.25822 0.26444 0.26963 0.27538 0.28719 0.29411 0.29849 0.30528 0.30592 0.31936 0.32972 0.33914 0.34803 0.35402 0.36277 0.39860 0.40687 0.41627 0.42302 0.43659 0.44272 0.46233 0.48418 0.49199 0.49413 0.49847 0.50445 0.51070 0.51726 0.53156 0.53623 0.54753 0.55377 0.56830 0.57380 0.58743 0.60417 0.61024 0.61877 0.62664 0.63222 0.65057 0.66693 0.75355 0.91075 0.92966 0.93151 0.94047 0.94605 0.95131 0.95913 0.96873 0.98534 0.98922 0.99495 1.00478 1.01103 1.02385 1.03181 1.04926 1.05876 1.06422 1.07448 1.08115 1.09796 1.13441 1.18407 1.21352 1.21947 1.23783 1.25779 1.26202 1.27760 1.30061 1.31372 1.32163 1.32963 1.33898 1.34851 1.36626 1.38311 1.39140 1.39732 1.40765 1.41899 1.43473 1.44265 1.45407 1.46519 1.47413 1.48359 1.49469 1.50084 1.51906 1.52330 1.52969 1.55369 1.56787 1.58316 1.59486 1.61801 1.62096 1.66061 1.67064 1.68742 1.69585 1.73925 1.74644 1.76002 1.78138 1.79621 1.82649 1.86928 1.97334 2.01764 2.02200 2.03223 2.04367 2.07530 2.10277 2.13653 2.16131 2.17075 2.19200 2.21252 2.24490 2.26790 2.28115 2.30971 2.32922 2.37352 2.38499 2.41409 2.45298 2.47112 2.51515 2.58210 2.61464 2.64013 2.65735 2.67324 2.69806 2.71789 2.72965 2.79894 2.83072 2.85101 2.90060 3.04534 3.05749 3.08548 3.09151 3.10651 3.11454 3.11682 3.13320 3.14009 3.14053 3.14984 3.18408 3.19476 3.26500 3.29453 3.30419 3.30593 3.31102 3.32748 3.34565 3.47035 3.50193 3.62821 3.64769 3.68951 3.69524 3.74066 3.77294 3.79536 3.80903 3.81137 3.83376 3.83855 3.85383 3.85921 3.86209 3.87551 3.88135 3.89055 3.89604 3.91049 3.92589 3.93783 3.97724 4.08439 4.21555 4.22811 4.34941 4.63681 4.66255 4.94660 4.97075 4.98055 4.98876 4.99737 5.01064 5.17527 5.28498 5.34580 5.36156 5.38454 5.41177 5.46693 5.53811 5.60031 5.62254 5.62889 5.64074 5.65127 5.66146 5.70504 6.31309 6.34196 6.38609 6.42195 6.44933 6.48716 6.58241 6.61210 6.63943 14.53670 49.85787 49.86136 49.89762 49.90212 49.92016 49.92834 49.95496 66.83305 66.83698 66.84540 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.622208 0.438607 0.418261 0.358275 -0.791940 0.419619 -0.824478 0.478879 0.322975 0.320970 -0.567958 0.281974 -0.600420 0.277371 0.292117 -0.540445 0.347357 0.276816 -0.620888 0.379135 0.272920 0.958797 -0.476238 -0.329370 -0.470131 -0.00000 -0.7969 0.8108 0.9589 1.4872 -65.3685 -59.7995 -75.7297 -2.4613 2.5587 -2.5845 1.5974 7.1664 -8.7638 -2.4613 2.5587 -2.5845 47.4142 -12.6582 -11.2729 -21.7571 40.3258 11.4582 8.4983 -9.5474 10.8726 -3.5262 -1084.8832 -929.3925 -534.2013 40.7505 6.5874 -117.2092 -6.4073 10.4135 -4.9361 -349.5722 -327.3187 -298.6120 -5.1443 14.1455 -9.0941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0318922 RMSD=3.422e-09 PG=C01 [X(B1F3H14O7)] 0 0.2149921225 2.5120285557 1.1797945578 0 0.9077765992 1.786954572 1.4358774887 0 0.3709716219 2.6378932043 0.1724362144 0 2.2608725269 0.464170454 0.6857744292 0 2.593290282 0.4860372649 -1.1207573206 0 2.0981818069 -0.3099102908 -1.478740491 0 -1.8568048906 1.0851790838 1.0545130416 0 -0.6929154667 2.0300936406 1.2366552525 0 3.4758289667 0.468305637 -1.504108394 0 -2.6285457564 1.0394189743 1.6244097751 0 1.7879708917 0.5523107854 1.5399522529 0 1.1423271851 -0.1739660857 1.5438462795 0 0.4639492823 -3.2577834086 0.0328574412 0 -0.0698028082 -4.0549637225 -0.0334017177 0 -0.0646987314 -2.6140227035 0.5326220703 0 0.5939252671 2.425437245 -1.346777212 0 1.3958072563 1.8678179498 -1.428153 0 -0.1357682436 1.8309883744 -1.5806487008 0 1.0330264396 -1.4434983461 -1.9696676054 0 0.9637929011 -2.2225418546 -1.380369472 0 0.1674638559 -1.0167876827 -1.8798508277 0 -1.6072091716 -0.1655287698 0.3499948373 0 -0.5525590194 -0.9030321136 1.0309394475 0 -2.7269296589 -0.9631171558 0.2667861462 0 -1.0885649572 0.1541809018 -0.9459923664 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.215,2.512,1.1798;.9078,1.787,1.4359;.371,2.6379,.1724;2.2609,.4642,.6858;2.5933,.486,-1.1208;2.0982,-.3099,-1.4787;-1.8568,1.0852,1.0545;-.6929,2.0301,1.2367;3.4758,.4683,-1.5041;-2.6285,1.0394,1.6244;1.788,.5523,1.54;1.1423,-.174,1.5438;.4639,-3.2578,.0329;-.0698,-4.055,-.0334;-.0647,-2.614,.5326;.5939,2.4254,-1.3468;1.3958,1.8678,-1.4282;-.1358,1.831,-1.5806;1.033,-1.4435,-1.9697;.9638,-2.2225,-1.3804;.1675,-1.0168,-1.8799;-1.6072,-.1655,.35;-.5526,-.903,1.0309;-2.7269,-.9631,.2668;-1.0886,.1542,-.946; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF5 #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 7H2O-BF3/ CONF5 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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 831.3575082640 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0276214944 0.000000 1.035017 0.000000 1.027104 1.615098 0.000000 2.936564 2.035505 2.925801 0.000000 3.879882 3.327119 3.352840 1.836991 0.000000 4.310168 3.782711 3.794626 2.304516 1.003403 0.000000 2.518717 2.877645 2.855165 4.180537 4.989401 4.899548 0.000000 1.029461 1.631264 1.622910 3.388281 4.329048 4.543040 1.510191 0.000000 4.691822 4.120345 4.142228 2.504341 0.962365 1.582459 5.946769 5.227753 0.000000 3.232951 3.619383 3.696005 5.011822 5.925348 5.813105 0.960448 2.208722 6.883109 0.000000 2.538596 1.519842 2.868386 0.980319 2.780703 3.154705 3.715372 2.903554 3.481699 4.444100 0.000000 2.864795 1.977848 3.222159 1.547465 3.104998 3.173038 3.289329 2.884504 3.892014 3.962105 0.971776 0.000000 5.887969 5.254981 5.898062 4.184277 4.458824 3.693995 5.029016 5.545188 5.031642 5.528337 4.305948 3.500459 0.000000 6.684186 6.102659 6.710513 5.135352 5.375416 4.562301 5.549595 6.247338 5.932491 5.937023 5.210925 4.361091 0.961654 0.000000 5.174308 4.596758 5.282250 3.860960 4.405558 3.746007 4.143442 4.739002 5.117065 4.594883 3.804309 2.904025 0.971422 1.548134 0.000000 2.556297 2.872165 1.550115 3.279717 2.794605 3.124472 3.683553 2.913139 3.487189 4.597099 3.642465 3.925984 5.849725 6.645381 5.418679 0.000000 2.934403 2.906438 2.050656 2.680905 1.854124 2.288753 4.166010 3.389734 2.508166 5.118574 3.270168 3.614680 5.410610 6.258809 5.105351 0.980090 0.000000 2.864768 3.192234 1.995291 3.570539 3.077037 3.095863 3.234544 2.878760 3.860880 4.136777 3.882517 3.926301 5.372026 6.086276 4.922305 0.969803 1.539589 0.000000 5.121961 4.695663 4.656681 3.492589 2.622628 1.631131 4.887842 5.032417 3.136722 5.699946 4.107387 3.737437 2.761446 3.432945 2.972639 3.943281 3.374858 3.498525 0.000000 5.434271 4.900046 5.136776 3.629020 3.171602 2.225910 4.982514 5.261027 3.683245 5.707362 4.111855 3.574853 1.821752 2.498082 2.206941 4.662793 4.113388 4.204789 0.979272 0.000000 4.670785 4.404894 4.196426 3.627400 2.952853 2.094812 4.138408 4.442561 3.645815 4.932089 4.096726 3.658197 2.961152 3.563170 2.902600 3.509266 3.167619 2.879462 0.969199 1.528877 0.000000 3.343396 3.363998 3.435681 3.933361 4.497982 4.134615 1.457022 2.538278 5.447634 2.029572 3.668588 2.997549 3.735279 4.199799 2.899623 3.799623 4.039111 3.143025 3.739637 3.719612 2.974276 0.000000 3.503417 3.087488 3.758735 3.147027 4.056560 3.698204 2.377940 2.943679 4.953276 2.904315 2.802712 1.915007 2.752147 3.361629 1.847652 4.248137 4.185795 3.803811 3.436543 3.139242 3.000679 1.455982 0.000000 4.643827 4.705397 4.751123 5.204889 5.685953 5.172547 2.360752 3.746621 6.607515 2.421358 4.929686 4.150276 3.937248 4.087781 3.143824 5.011384 5.280528 4.234874 4.401109 4.233285 3.603948 1.377260 2.305521 0.000000 3.431862 3.510646 3.090300 3.738648 3.700909 3.264132 2.336444 2.905088 4.609106 3.124445 3.822681 3.359145 3.874267 4.425788 3.301144 2.854822 3.056327 2.030343 2.846338 3.170121 1.954704 1.432058 2.305051 2.324527 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2138,-1.4659,.7306;-1.9083,-.7021,1.3587;-2.4365,-.9741,-.1432;-1.439,1.277,1.4374;-1.686,2.2929,-.0731;-.7635,2.4182,-.4473;.0348,-2.3881,.0694;-1.3494,-1.9825,.5166;-2.1138,3.155,-.0758;.471,-3.2136,.295;-1.2547,.5045,2.012;-.3065,.3268,1.8948;2.6602,1.8364,.8118;3.6133,1.8084,.6869;2.3736,.918,.9457;-2.4151,-.0592,-1.3943;-2.3212,.857,-1.0592;-1.5498,-.2619,-1.7826;.7262,2.3065,-1.1024;1.4616,2.3565,-.4576;.7779,1.3963,-1.4313;.9795,-1.3258,-.25;1.1354,-.4528,.9047;2.2173,-1.8057,-.6167;.4007,-.5156,-1.2792; 0.7311365 0.6731185 0.4897374 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 4.23D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 615 615 615 615 615 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.037322582196 -860.075518603441 -0.038196021245 -860.075713478881 -0.000194875440 -860.076017314638 -0.000303835758 -860.076033200589 -0.000015885951 -860.076034507061 -0.000001306472 -860.076034601210 -0.000000094149 -860.076034614568 -0.000000013358 -860.076034614621 -0.000000000052 -860.076034614738 -0.000000000117 -860.076034615 10 8.572734556557e+02 -3.702781197192e+03 1.154101820152e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1662S Tue Apr 25 02:35:36 2023 -24.65482 -24.65473 -24.63921 -19.19808 -19.15620 -19.15580 -19.15405 -19.14204 -19.14200 -19.13170 -6.85695 -1.20316 -1.16273 -1.15774 -1.10616 -1.05057 -1.04511 -1.03650 -1.03149 -1.02546 -1.01483 -0.59939 -0.59229 -0.59021 -0.57221 -0.56280 -0.56126 -0.55664 -0.53647 -0.53284 -0.50738 -0.50345 -0.46992 -0.45775 -0.44117 -0.43314 -0.42765 -0.42657 -0.42108 -0.41043 -0.40009 -0.39758 -0.38849 -0.37634 -0.36943 -0.35552 -0.35231 -0.35137 -0.34056 -0.33499 -0.33117 -0.01944 0.00249 0.00994 0.02902 0.03985 0.06806 0.07001 0.07592 0.08925 0.09372 0.10616 0.11669 0.12422 0.13150 0.13299 0.13759 0.14738 0.14950 0.15914 0.16283 0.17281 0.17726 0.18171 0.18760 0.19716 0.20019 0.20338 0.20448 0.21701 0.21973 0.22398 0.22703 0.23643 0.23930 0.24712 0.24907 0.25073 0.25844 0.26329 0.27201 0.28222 0.28731 0.28952 0.29424 0.29668 0.30831 0.31963 0.32601 0.33483 0.33813 0.34243 0.37786 0.38579 0.39431 0.39605 0.40590 0.41731 0.42258 0.43626 0.45845 0.46557 0.46726 0.47792 0.48097 0.48590 0.49033 0.50290 0.50655 0.51726 0.52043 0.52302 0.53160 0.54024 0.55536 0.56318 0.57792 0.58308 0.58978 0.59285 0.60869 0.62400 0.62662 0.63509 0.63958 0.65505 0.67154 0.67462 0.69745 0.70526 0.71764 0.72237 0.73781 0.77051 0.77416 0.79317 0.80673 0.81286 0.82368 0.83099 0.83616 0.84514 0.86256 0.86861 0.88424 0.89401 0.90276 0.90688 0.91235 0.92284 0.92762 0.93051 0.94148 0.95262 0.95627 0.96219 0.96852 0.98262 0.99640 0.99837 1.00242 1.02015 1.03181 1.03626 1.04914 1.05565 1.06021 1.06916 1.07618 1.08488 1.09038 1.09807 1.11228 1.11926 1.12819 1.14431 1.14970 1.16248 1.16755 1.17725 1.18362 1.19859 1.20807 1.21368 1.22035 1.24457 1.25135 1.25685 1.27829 1.28595 1.29303 1.30008 1.30714 1.31851 1.33064 1.33709 1.35030 1.36217 1.36621 1.36797 1.37928 1.38785 1.39924 1.40279 1.41381 1.41964 1.42377 1.42654 1.44008 1.46688 1.47838 1.48373 1.50101 1.50438 1.51369 1.52635 1.53170 1.54430 1.55323 1.57249 1.59236 1.59355 1.60717 1.61932 1.63982 1.64748 1.65308 1.66182 1.67583 1.70129 1.70615 1.71822 1.73358 1.76827 1.77234 1.80948 1.82738 1.83719 1.85128 1.87163 1.88001 1.88746 1.89375 1.92915 1.96265 1.97505 2.00604 2.03979 2.06468 2.07648 2.09439 2.13893 2.14637 2.17564 2.19449 2.21438 2.22209 2.24341 2.25861 2.27548 2.30310 2.32750 2.38035 2.50203 2.53715 2.59131 2.63639 2.68287 2.69890 2.70463 2.71900 2.73967 2.75124 2.75528 2.76497 2.78125 2.82795 2.86225 2.87145 2.88434 2.93545 2.98548 3.00061 3.02579 3.05915 3.09853 3.13807 3.17237 3.18739 3.21012 3.23255 3.24716 3.26483 3.27101 3.28766 3.29469 3.32113 3.33538 3.36777 3.36871 3.38232 3.39062 3.40241 3.40782 3.42524 3.44101 3.44618 3.44797 3.45689 3.47166 3.48214 3.48754 3.51249 3.51924 3.52266 3.54554 3.55314 3.57218 3.59159 3.62505 3.68055 3.74242 3.81322 3.83979 3.84583 3.87528 3.90318 3.92274 3.99456 4.00525 4.03136 4.03940 4.07075 4.12078 4.13066 4.14749 4.16864 4.17424 4.18041 4.20644 4.22421 4.24209 4.26157 4.27809 4.29471 4.31751 4.32405 4.34444 4.35291 4.37088 4.59699 4.62013 4.62862 4.63142 4.64670 4.66264 4.67655 4.68765 4.69755 4.70580 4.71760 4.74396 4.74494 4.76722 4.77440 4.80785 4.82345 4.83549 4.84597 4.85744 4.87203 4.89745 4.90424 4.92612 4.93278 4.96759 4.97515 5.00198 5.01008 5.03433 5.04152 5.06178 5.08849 5.09920 5.11320 5.11905 5.12539 5.14000 5.15183 5.15391 5.17951 5.21130 5.22618 5.23344 5.23898 5.24683 5.26044 5.26704 5.28655 5.29272 5.31754 5.32616 5.33265 5.34573 5.35047 5.35717 5.38138 5.40538 5.41472 5.41932 5.44165 5.44350 5.45688 5.47276 5.49599 5.50420 5.51746 5.53465 5.55661 5.56243 5.57027 5.57979 5.59540 5.59639 5.60477 5.62387 5.64370 5.68308 5.71402 5.73787 5.75104 5.76444 5.77824 5.80054 5.84837 5.85588 5.86226 5.89453 5.94419 6.13040 6.42091 6.48457 6.49981 6.52001 6.58958 6.60076 6.64641 6.65142 6.66005 6.66649 6.67261 6.70490 6.71236 6.72057 6.73103 6.73700 6.80260 6.85643 6.86865 6.88846 6.90770 6.92641 6.94508 6.97085 6.97787 6.99544 7.01382 7.04622 7.04843 7.06853 7.08041 7.09593 7.11201 7.12453 7.17335 7.21354 7.32390 7.37316 7.40005 7.44689 7.46299 7.67839 8.00954 8.06971 14.34198 14.34583 14.35567 14.37115 14.37940 14.38154 14.38501 14.39716 14.40410 14.41107 14.41755 14.42672 14.43071 14.43363 14.43678 14.44341 14.45563 14.46211 14.46349 14.48095 14.55351 14.64561 14.65566 14.65974 14.66525 14.67417 14.67801 14.84043 14.85728 14.96670 15.01006 15.04401 15.05137 15.06685 15.08377 16.01913 19.34822 19.35081 19.36809 19.37567 19.38952 19.40025 19.41967 19.43647 19.45331 19.52428 19.53957 19.57227 19.58041 19.62278 19.65912 49.98277 49.99996 50.02133 50.02734 50.04178 50.06796 50.16032 66.97405 67.05664 67.09345 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.706547 0.508858 0.467275 0.352917 -0.766848 0.496639 -0.890838 0.544776 0.278195 0.247157 -0.644742 0.310956 -0.603555 0.240209 0.337643 -0.583124 0.342002 0.273596 -0.673786 0.384086 0.285025 1.124661 -0.496645 -0.418290 -0.409621 -0.00000 -1.0469 0.8701 0.9878 1.6819 -64.6228 -59.3628 -74.7190 -1.9707 2.4331 -2.4769 1.6121 6.8721 -8.4841 -1.9707 2.4331 -2.4769 43.0164 -10.6746 -10.3589 -21.0517 39.2105 11.1751 7.3430 -9.1992 10.5603 -3.3378 -1077.9768 -926.3511 -527.9242 42.7066 7.0787 -111.1034 -6.9116 8.4810 -4.4350 -346.3460 -322.9953 -296.0602 -4.5057 13.8481 -8.1332 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0760346 RMSD=3.102e-09 Dipole=0.6187767,0.1351345,0.1916082 Quadrupole=1.7997284,0.8708358,-2.6705642,-0.074393,-6.0433797,0.6176423 PG=C01[X(B1F3H14O7)] 0 0.2149921225 2.5120285557 1.1797945578 0 0.9077765992 1.786954572 1.4358774887 0 0.3709716219 2.6378932043 0.1724362144 0 2.2608725269 0.464170454 0.6857744292 0 2.593290282 0.4860372649 -1.1207573206 0 2.0981818069 -0.3099102908 -1.478740491 0 -1.8568048906 1.0851790838 1.0545130416 0 -0.6929154667 2.0300936406 1.2366552525 0 3.4758289667 0.468305637 -1.504108394 0 -2.6285457564 1.0394189743 1.6244097751 0 1.7879708917 0.5523107854 1.5399522529 0 1.1423271851 -0.1739660857 1.5438462795 0 0.4639492823 -3.2577834086 0.0328574412 0 -0.0698028082 -4.0549637225 -0.0334017177 0 -0.0646987314 -2.6140227035 0.5326220703 0 0.5939252671 2.425437245 -1.346777212 0 1.3958072563 1.8678179498 -1.428153 0 -0.1357682436 1.8309883744 -1.5806487008 0 1.0330264396 -1.4434983461 -1.9696676054 0 0.9637929011 -2.2225418546 -1.380369472 0 0.1674638559 -1.0167876827 -1.8798508277 0 -1.6072091716 -0.1655287698 0.3499948373 0 -0.5525590194 -0.9030321136 1.0309394475 0 -2.7269296589 -0.9631171558 0.2667861462 0 -1.0885649572 0.1541809018 -0.9459923664