Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF18 gas EM64L-G16RevC.01 24-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:.6047,1.3857,1.8331;1.1901,.5674,1.9831;.9686,1.8315,.9342;1.3982,-1.4469,1.8314;2.6317,-.2794,-.8066;2.0109,-.9065,-1.2623;-1.6504,.4748,1.1617;-.3391,1.0363,1.6269;3.5021,-.4346,-1.179;-2.3462,.4261,1.8204;2.0483,-.7386,1.8795;2.4128,-.6709,.9745;-.8365,2.364,-1.7067;-1.1925,1.4741,-1.5551;-1.4687,2.9594,-1.299;1.4413,2.243,-.3201;.6556,2.3665,-.9086;1.943,1.4861,-.6731;.8935,-1.9972,-1.8045;.2945,-1.6094,-2.4481;.3391,-2.1013,-1.0166;-1.6809,-.6836,.2654;-1.5303,-.2295,-1.0699;-.5585,-1.5226,.5394;-2.842,-1.4002,.4031; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071782/Gau-11439.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071782/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF18/o #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/ CONF18 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 R27 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 13 13 13 14 16 16 19 19 21 22 22 22 2 3 8 11 16 11 6 9 12 18 19 8 10 22 12 14 15 17 23 17 18 20 21 24 23 24 25 1.0173 1.0673 1.0273 1.5662 1.4021 0.9626 0.9932 0.9593 1.8367 1.8998 1.6529 1.5004 0.9594 1.4649 0.978 0.9704 0.9594 1.6922 1.8032 0.9894 0.9743 0.961 0.969 1.8873 1.4185 1.4279 1.3714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 9 9 12 8 8 10 2 2 4 5 14 14 15 3 3 17 5 6 6 20 19 7 7 7 23 23 24 14 21 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 18 19 19 19 21 22 22 22 22 22 22 23 24 3 8 8 9 12 18 12 18 18 10 22 22 4 12 12 11 15 17 17 17 18 18 16 20 21 21 24 23 24 25 24 25 25 22 22 105.3044 106.5359 106.6341 106.6688 103.6407 113.1053 116.7499 120.4347 94.9771 116.1025 120.2559 111.3969 104.2908 101.9893 104.8591 163.0406 105.1309 104.5461 112.3146 107.5198 105.6486 106.881 159.0866 112.0133 101.0111 103.3665 155.4432 108.7006 109.3193 111.68 106.5778 110.5921 109.8278 125.1438 113.3162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 A47 1 1 5 1 13 13 1 1 5 1 13 13 2 3 6 8 14 17 2 3 6 8 14 17 11 16 19 7 23 16 11 16 19 7 23 16 18 12 4 4 1 6 18 12 4 4 1 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.6378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.9153 171.8238 177.2799 169.3889 175.7281 187.0398 175.174 179.2153 186.6985 186.1946 191.0695 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 D45 D46 D47 D48 D49 2 2 3 3 3 3 8 8 2 2 8 8 9 9 12 12 18 18 6 9 18 6 9 12 8 8 8 10 10 10 2 4 14 14 15 15 15 17 3 17 6 20 19 7 24 25 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 13 13 13 13 13 13 16 16 19 19 21 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 19 19 12 12 12 18 18 18 22 22 22 22 22 22 12 12 16 16 16 16 23 23 18 18 21 21 24 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 20 21 20 21 20 21 11 11 11 16 16 16 23 24 25 23 24 25 5 5 3 18 3 18 22 22 5 5 24 24 22 14 14 14 21 21 21 100.0986 -39.6646 -149.6533 70.5835 -118.4366 -11.1062 -8.4865 98.844 128.5844 16.179 17.5559 -94.8495 -105.6804 145.8707 131.5921 23.1432 32.3917 -76.0573 -74.0951 168.9778 41.1489 84.4659 -147.7744 -22.6631 -84.2295 31.7379 153.4845 134.9082 -109.1245 12.6221 -30.0366 78.4704 -53.8311 56.3331 57.4701 167.6344 -55.8997 60.3416 8.8851 -105.4269 37.1853 -78.8368 70.1867 5.5912 -112.131 128.5345 -134.3713 -17.0583 102.7719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 824.0761179070 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= 1.81D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 37 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00212 0.00261 0.00551 0.00635 0.00683 0.00765 0.01102 0.01254 0.01456 0.01546 0.01799 0.01944 0.02296 0.02663 0.03153 0.03281 0.03691 0.04135 0.04267 0.04320 0.04588 0.05030 0.05329 0.05726 0.05757 0.06358 0.06556 0.06787 0.07046 0.07408 0.07638 0.08093 0.08806 0.09157 0.09416 0.09696 0.10012 0.10300 0.10773 0.11111 0.11839 0.12239 0.13224 0.14131 0.14824 0.15162 0.17356 0.18538 0.19930 0.23961 0.34352 0.34762 0.39285 0.40989 0.42761 0.43103 0.47696 0.49440 0.50576 0.51580 0.52711 0.53202 0.53925 0.55261 0.55612 0.55795 0.57373 0.60969 -1.34319468e-07 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 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D45 D46 D47 D48 D49 1.93664 1.94534 1.96213 2.93408 2.88894 1.83358 1.88504 1.81833 3.51155 3.58659 3.14153 2.77219 1.81524 2.77222 1.84950 1.85368 1.81832 3.46389 3.21408 1.84897 1.84503 1.83626 1.83557 3.63967 2.70726 2.72709 2.59965 1.82433 1.82762 1.88000 1.87756 1.77996 1.68255 2.14859 2.21720 1.66739 2.12953 2.14977 1.95379 1.76409 1.83681 1.82913 2.77792 1.86766 1.93668 2.16219 1.94095 1.85211 1.84277 2.73493 1.89958 1.87444 1.81397 2.67631 1.91397 1.87801 1.94723 1.84853 1.92969 1.94314 2.23579 2.08400 3.01042 2.97346 2.99365 3.01151 3.03690 2.96116 3.33069 3.09433 2.95412 3.21225 3.41762 3.29605 1.97915 -0.77741 -2.40627 1.12035 -1.73707 0.13201 0.18735 2.05643 1.86483 -0.09591 -0.03166 -1.99239 -1.95033 2.42321 2.02110 0.11146 0.35327 -1.55637 -1.08887 3.09190 0.61745 1.03695 3.09178 -0.75648 -1.61531 0.38762 2.52389 1.85591 -2.42434 -0.28807 -0.65182 1.20061 -0.04967 1.87841 2.23115 -2.12396 -2.79429 -0.28764 0.76722 -1.29458 0.70283 -1.30843 1.65907 1.00231 -1.01941 -3.12654 -2.10433 -0.05833 2.04005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00000 -0.00005 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00004 0.00009 -0.00002 -0.00000 0.00001 -0.00001 0.00055 -0.00045 -0.00026 -0.00024 -0.00000 0.00004 -0.00003 -0.00006 -0.00001 -0.00022 0.00063 -0.00000 0.00003 -0.00001 0.00001 -0.00054 -0.00016 -0.00003 0.00004 0.00006 0.00009 0.00001 -0.00005 0.00001 -0.00042 0.00030 0.00001 -0.00000 0.00032 -0.00025 -0.00009 -0.00009 -0.00005 -0.00004 -0.00015 0.00004 -0.00037 0.00023 -0.00030 -0.00029 0.00006 0.00042 -0.00003 0.00006 -0.00001 -0.00005 0.00004 -0.00004 -0.00005 0.00006 0.00003 -0.00003 -0.00019 0.00009 0.00001 0.00007 -0.00001 0.00010 0.00009 0.00021 -0.00000 0.00018 0.00045 0.00020 0.00011 -0.00047 -0.00006 -0.00009 0.00004 0.00002 0.00020 0.00012 0.00026 0.00018 -0.00002 0.00015 -0.00020 -0.00003 0.00058 0.00052 0.00037 0.00031 0.00039 0.00033 0.00014 0.00000 -0.00029 -0.00030 -0.00075 -0.00026 -0.00043 -0.00037 -0.00046 -0.00045 -0.00039 -0.00048 0.00025 0.00012 0.00019 -0.00012 0.00008 -0.00022 -0.00011 -0.00007 0.00013 0.00058 -0.00052 -0.00051 0.00071 0.00032 0.00032 0.00031 -0.00031 -0.00026 -0.00021 -0.00002 -0.00002 -0.00001 0.00009 0.00003 -0.00001 0.00002 -0.00001 -0.00005 -0.00010 -0.00022 -0.00000 0.00000 -0.00003 -0.00000 -0.00001 -0.00000 0.00016 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00017 0.00002 0.00002 -0.00007 -0.00001 0.00004 -0.00001 -0.00000 -0.00025 0.00009 0.00013 0.00001 -0.00005 0.00015 -0.00002 -0.00003 0.00001 0.00007 0.00007 -0.00005 -0.00001 0.00004 -0.00001 0.00011 -0.00001 -0.00007 0.00016 -0.00018 -0.00008 0.00001 -0.00004 0.00001 -0.00003 0.00005 0.00000 -0.00001 -0.00002 -0.00008 0.00019 -0.00010 -0.00000 0.00022 0.00001 0.00005 -0.00028 0.00006 0.00004 0.00005 0.00000 -0.00010 0.00021 0.00042 0.00006 0.00043 0.00007 0.00004 0.00012 0.00001 0.00009 0.00008 0.00012 0.00004 0.00007 -0.00002 0.00005 -0.00002 0.00005 0.00001 0.00008 0.00010 0.00024 0.00015 -0.00011 -0.00002 0.00013 -0.00006 -0.00006 -0.00008 -0.00040 -0.00041 -0.00043 -0.00027 -0.00021 0.00014 0.00005 0.00021 0.00011 -0.00028 -0.00027 -0.00017 -0.00026 0.00049 0.00072 -0.00051 0.00016 0.00019 0.00023 -0.00010 -0.00010 -0.00013 -0.00004 -0.00001 0.00003 0.00018 0.00001 -0.00001 0.00004 -0.00002 0.00050 -0.00056 -0.00047 -0.00024 0.00000 0.00001 -0.00004 -0.00006 -0.00001 -0.00006 0.00063 -0.00002 0.00003 -0.00002 -0.00000 -0.00037 -0.00014 -0.00001 -0.00003 0.00006 0.00014 0.00000 -0.00005 -0.00023 -0.00033 0.00043 0.00002 -0.00005 0.00047 -0.00027 -0.00012 -0.00008 0.00002 0.00003 -0.00020 0.00003 -0.00033 0.00023 -0.00019 -0.00030 -0.00002 0.00059 -0.00021 -0.00002 -0.00000 -0.00009 0.00005 -0.00008 0.00001 0.00006 0.00001 -0.00005 -0.00028 0.00028 -0.00008 0.00007 0.00021 0.00011 0.00014 -0.00007 0.00005 0.00023 0.00050 0.00020 0.00001 -0.00026 0.00036 -0.00003 0.00047 0.00008 0.00024 0.00024 0.00028 0.00028 0.00006 0.00027 -0.00016 0.00005 0.00056 0.00057 0.00034 0.00035 0.00040 0.00041 0.00024 0.00024 -0.00014 -0.00041 -0.00077 -0.00013 -0.00049 -0.00043 -0.00055 -0.00085 -0.00080 -0.00091 -0.00002 -0.00009 0.00033 -0.00007 0.00029 -0.00011 -0.00039 -0.00034 -0.00004 0.00032 -0.00003 0.00021 0.00020 0.00048 0.00051 0.00053 -0.00041 -0.00036 -0.00034 1.93660 1.94533 1.96216 2.93426 2.88896 1.83357 1.88508 1.81830 3.51205 3.58603 3.14106 2.77194 1.81524 2.77223 1.84947 1.85362 1.81831 3.46383 3.21471 1.84895 1.84506 1.83624 1.83557 3.63930 2.70712 2.72708 2.59962 1.82439 1.82776 1.88000 1.87752 1.77973 1.68222 2.14902 2.21722 1.66734 2.13000 2.14950 1.95367 1.76401 1.83683 1.82916 2.77772 1.86769 1.93635 2.16242 1.94076 1.85181 1.84275 2.73552 1.89937 1.87442 1.81397 2.67622 1.91402 1.87793 1.94724 1.84859 1.92970 1.94309 2.23552 2.08427 3.01034 2.97353 2.99386 3.01162 3.03704 2.96109 3.33075 3.09456 2.95462 3.21245 3.41763 3.29578 1.97951 -0.77744 -2.40580 1.12043 -1.73683 0.13225 0.18763 2.05671 1.86489 -0.09564 -0.03182 -1.99235 -1.94976 2.42379 2.02145 0.11181 0.35367 -1.55596 -1.08863 3.09214 0.61731 1.03654 3.09100 -0.75661 -1.61580 0.38719 2.52335 1.85506 -2.42514 -0.28898 -0.65184 1.20052 -0.04934 1.87834 2.23144 -2.12407 -2.79468 -0.28798 0.76718 -1.29426 0.70279 -1.30822 1.65927 1.00280 -1.01889 -3.12601 -2.10475 -0.05869 2.03972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.001130 0.000300 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.552832e-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 R27 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 13 13 13 14 16 16 19 19 21 22 22 22 2 3 8 11 16 11 6 9 12 18 19 8 10 22 12 14 15 17 23 17 18 20 21 24 23 24 25 1.0248 1.0294 1.0383 1.5526 1.5288 0.9703 0.9975 0.9622 1.8582 1.8979 1.6624 1.467 0.9606 1.467 0.9787 0.9809 0.9622 1.833 1.7008 0.9784 0.9763 0.9717 0.9713 1.926 1.4326 1.4431 1.3757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 6 6 6 9 9 12 8 8 10 2 2 4 5 14 14 15 3 3 17 5 6 6 20 19 7 7 7 23 23 24 14 21 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 18 19 19 19 21 22 22 22 22 22 22 23 24 3 8 8 9 12 18 12 18 18 10 22 22 4 12 12 11 15 17 17 17 18 18 16 20 21 21 24 23 24 25 24 25 25 22 22 104.5264 104.7151 107.7159 107.5765 101.9841 96.4031 123.1051 127.0363 95.5347 122.0129 123.1728 111.9437 101.075 105.2412 104.8015 159.1632 107.0091 110.9637 123.8843 111.208 106.118 105.5827 156.7002 108.8377 107.3975 103.933 153.3415 109.6626 107.6021 111.5682 105.9127 110.5629 111.3339 128.1016 119.4042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A43 A44 A45 A46 1 1 5 1 13 13 1 1 5 1 13 2 3 6 8 14 17 2 3 6 8 14 11 16 19 7 23 16 11 16 19 7 23 18 12 4 4 1 6 18 12 4 4 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.4845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.3666 171.5234 172.5467 174.0014 169.6622 190.8346 177.2922 169.2589 184.0485 195.8154 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 D45 D46 D47 D48 2 2 3 3 3 3 8 8 2 2 8 8 9 9 12 12 18 18 6 9 18 6 9 12 8 8 8 10 10 10 2 4 14 14 15 15 15 17 3 17 6 20 19 7 24 25 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 13 13 13 13 13 13 16 16 19 19 21 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 19 19 12 12 12 18 18 18 22 22 22 22 22 22 12 12 16 16 16 16 23 23 18 18 21 21 24 23 23 23 24 24 10 22 10 22 4 12 4 12 17 18 17 18 20 21 20 21 20 21 11 11 11 16 16 16 23 24 25 23 24 25 5 5 3 18 3 18 22 22 5 5 24 24 22 14 14 14 21 21 113.397 -44.5423 -137.8694 64.1914 -99.5269 7.5636 10.7345 117.825 106.8467 -5.4953 -1.8137 -114.1558 -111.7455 138.84 115.8006 6.3861 20.2411 -89.1734 -62.3878 177.1525 35.3771 59.4129 177.1458 -43.3429 -92.5506 22.209 144.6085 106.3359 -138.9045 -16.505 -37.3465 68.79 -2.8456 107.6248 127.8356 -121.694 -160.1011 -16.4807 43.9586 -74.1741 40.2692 -74.9675 95.0579 57.4283 -58.4076 -179.1375 -120.5694 -3.3419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0266742381 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:.6047,1.3857,1.8331;1.1901,.5674,1.9831;.9686,1.8315,.9342;1.3982,-1.4469,1.8314;2.6317,-.2794,-.8066;2.0109,-.9065,-1.2623;-1.6504,.4748,1.1617;-.3391,1.0363,1.6269;3.5021,-.4346,-1.179;-2.3462,.4261,1.8204;2.0483,-.7386,1.8795;2.4128,-.6709,.9745;-.8365,2.364,-1.7067;-1.1925,1.4741,-1.5551;-1.4687,2.9594,-1.299;1.4413,2.243,-.3201;.6556,2.3665,-.9086;1.943,1.4861,-.6731;.8935,-1.9972,-1.8045;.2945,-1.6094,-2.4481;.3391,-2.1013,-1.0166;-1.6809,-.6836,.2654;-1.5303,-.2295,-1.0699;-.5585,-1.5226,.5394;-2.842,-1.4002,.4031; 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0.8371209 0.5595034 0.4959662 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= 1.69D-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 9.69769495e-01 3.46098375e-01 -8.89434359e-02 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 0.001274224 0.001182260 0.001694854 -0.001199506 0.001661232 0.000037255 -0.000812580 -0.001224322 0.002269785 -0.002957824 -0.003175603 -0.000628353 -0.000255967 0.003542545 0.003380860 -0.000393777 -0.001631646 -0.001663702 0.000918758 0.003205704 0.001566069 -0.000601356 -0.000587862 -0.000743972 0.003173137 -0.000421982 -0.001665817 -0.002153322 -0.000619657 0.000297017 0.001832890 0.001230482 0.001716676 0.000705798 -0.000390003 -0.001834929 0.002897611 0.001222842 -0.000736669 -0.002349354 -0.004673276 0.000785613 -0.002855574 0.002538471 0.000131294 0.001489133 0.001656476 -0.000812562 0.000326404 0.000324873 -0.001225140 0.001183394 -0.001720051 -0.001141854 0.002644238 -0.000017967 -0.000389212 -0.002571974 0.000871424 -0.002692743 -0.003493357 -0.000090617 0.003729793 -0.002490640 0.000795370 0.002430764 0.003606080 0.003487370 -0.007642601 0.009253220 -0.004264180 0.001003298 -0.007169654 -0.002901882 0.002134274 0.009253220 0.002557324 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.035825710627 -860.035826828385 -0.000001117758 -860.035826805297 0.000000023088 -860.035826854318 -0.000000049020 -860.035826854390 -0.000000000073 -860.035826854458 -0.000000000068 -860.035826854442 0.000000000016 -860.035826854 7 8.574057967079e+02 -3.694025070437e+03 1.149562747303e+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) PT15373.100S Mon Apr 24 20:59:04 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.669128 0.422388 0.460424 0.277296 -0.785624 0.447451 -0.856116 0.491283 0.308065 0.319258 -0.548057 0.347874 -0.573247 0.293586 0.256804 -0.688971 0.433798 0.355522 -0.545081 0.270215 0.286904 0.995669 -0.474225 -0.494665 -0.331421 -0.00000 -24.65399 -24.64770 -24.63313 -19.19226 -19.16719 -19.16013 -19.15306 -19.15075 -19.14258 -19.14113 -6.86156 -1.20130 -1.16023 -1.15460 -1.10087 -1.05845 -1.05220 -1.04250 -1.03685 -1.02765 -1.02424 -0.60070 -0.59302 -0.58845 -0.58191 -0.57787 -0.56188 -0.56116 -0.55043 -0.52844 -0.50883 -0.50102 -0.46516 -0.45912 -0.44440 -0.43401 -0.42719 -0.42383 -0.41602 -0.41351 -0.39803 -0.39372 -0.39220 -0.37131 -0.36532 -0.36178 -0.35835 -0.34975 -0.34881 -0.33927 -0.33671 -0.02254 0.00542 0.00788 0.03384 0.04310 0.06524 0.06987 0.07063 0.09277 0.09631 0.10548 0.11521 0.12062 0.12746 0.13711 0.14426 0.15046 0.15151 0.15717 0.16180 0.18208 0.18436 0.18938 0.19945 0.20552 0.21011 0.21098 0.21427 0.21984 0.22345 0.23162 0.23339 0.23887 0.24430 0.24725 0.25506 0.26459 0.26742 0.27453 0.28414 0.29191 0.30587 0.31177 0.31756 0.31984 0.32752 0.33130 0.34569 0.35219 0.36286 0.37485 0.38757 0.39409 0.41506 0.42079 0.42620 0.44762 0.45628 0.47521 0.47989 0.49238 0.49791 0.50839 0.51786 0.52953 0.54040 0.54771 0.55077 0.55326 0.56844 0.57300 0.58667 0.61015 0.61917 0.62405 0.64118 0.64276 0.66363 0.69191 0.76325 0.91721 0.92074 0.92698 0.93192 0.93700 0.95145 0.96624 0.97357 0.97673 0.99599 0.99967 1.00501 1.01745 1.02641 1.03219 1.03539 1.05739 1.06876 1.07725 1.08361 1.10367 1.14779 1.18606 1.20289 1.23648 1.25975 1.26771 1.28277 1.28638 1.30129 1.31303 1.32603 1.34022 1.35671 1.36428 1.36727 1.37840 1.38467 1.39360 1.40359 1.42528 1.43257 1.43627 1.44642 1.46285 1.47099 1.48629 1.49096 1.50112 1.51167 1.51719 1.52490 1.55261 1.57170 1.59124 1.60553 1.62539 1.63466 1.64073 1.67568 1.69576 1.70509 1.71223 1.75219 1.76128 1.78790 1.80416 1.81578 1.86873 1.98482 2.00985 2.01460 2.04412 2.05687 2.06665 2.08337 2.13783 2.15242 2.17478 2.18654 2.21872 2.24430 2.28024 2.29059 2.29859 2.34692 2.37466 2.38711 2.43477 2.45361 2.49097 2.49780 2.58118 2.60141 2.61773 2.64593 2.68185 2.70348 2.72221 2.76767 2.78972 2.82690 2.83978 2.90808 3.04002 3.04715 3.06989 3.09202 3.10612 3.11689 3.12296 3.13110 3.13572 3.14630 3.16186 3.16548 3.22163 3.26766 3.28309 3.29753 3.30192 3.31557 3.33163 3.34258 3.47661 3.53286 3.63309 3.64823 3.69463 3.70543 3.73703 3.79091 3.80318 3.80923 3.81605 3.83561 3.84213 3.85530 3.85944 3.87323 3.87932 3.88801 3.89471 3.90552 3.91916 3.92139 3.96201 3.98922 4.09022 4.22446 4.24069 4.36322 4.64341 4.66981 4.95780 4.96695 4.97455 4.98611 5.00610 5.01620 5.16550 5.28292 5.35123 5.39005 5.39436 5.43415 5.45397 5.54337 5.61632 5.62133 5.64046 5.64363 5.66165 5.69654 5.77634 6.32375 6.33998 6.36553 6.41459 6.42155 6.46951 6.52177 6.61598 6.66315 14.55104 49.87393 49.87972 49.89166 49.91223 49.91954 49.93389 49.94521 66.83537 66.84059 66.84759 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 -0.642950 0.403906 0.459012 0.286516 -0.773680 0.400376 -0.864562 0.528939 0.324493 0.317634 -0.559050 0.356595 -0.690708 0.300119 0.324634 -0.622243 0.369609 0.330212 -0.570609 0.312739 0.296645 1.007519 -0.432437 -0.517477 -0.345232 -0.00000 1.36954682e+00 6.06811141e-01 7.14372408e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4810 1.5424 1.8158 4.2182 -67.5876 -63.6750 -70.1503 4.4895 -11.8725 4.3064 -0.4500 3.4626 -3.0127 4.4895 -11.8725 4.3064 62.1441 53.8103 -5.7532 -12.0231 -8.9205 -5.3921 -9.5947 2.3310 26.2403 7.7484 -1279.7862 -766.2732 -617.8598 20.2165 -169.7154 38.3755 68.2217 -31.0583 36.6293 -376.9453 -320.6906 -234.3542 -22.6817 10.9549 -1.1079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0358269 2.691E-9 1.652E-5 1.3477734,-4.6457219,3.2979485,-8.0202426,-3.8655848,-2.9631054 C01 [X(B1F3H14O7)] 0.9754373 1.1201821 -0.7402164 0.000003904 -0.000010602 -0.000011411 0.000000664 0.000014680 0.000010326 -0.000007401 -0.000014814 0.000015042 0.000006879 0.000001763 0.000006481 0.000039350 0.000009875 -0.000012740 -0.000033792 -0.000005280 0.000003880 0.000025162 0.000010936 0.000007434 -0.000002609 -0.000004792 -0.000008416 -0.000019373 0.000013465 -0.000004073 -0.000013290 -0.000011155 -0.000012975 -0.000024064 0.000000930 -0.000034948 0.000009973 -0.000011522 0.000013481 -0.000028710 -0.000006369 -0.000005513 0.000026748 0.000016508 -0.000008494 0.000005035 -0.000001595 0.000005035 0.000001732 0.000034331 -0.000010491 0.000017981 0.000003609 0.000007193 -0.000026678 -0.000035405 0.000007034 -0.000011164 0.000001122 0.000001111 0.000025300 -0.000009844 0.000012830 0.000013198 0.000001551 -0.000003932 -0.000038513 -0.000003183 0.000012973 -0.000008175 -0.000017125 0.000021736 -0.000004675 0.000000506 0.000006850 0.000042516 0.000022409 -0.000018412 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:.6471,1.283,1.9796;1.1909,.4151,2.0155;.9314,1.7296,1.0968;1.1025,-1.4844,1.4543;2.9183,-.2111,-.7208;2.2101,-.5966,-1.308;-1.6511,.382,1.5923;-.3381,.9728,1.8738;3.7696,-.414,-1.1207;-2.3785,.4366,2.2173;1.8618,-.9607,1.7555;2.4103,-.8324,.9552;-.5946,1.4713,-2.0797;-1.308,1.0257,-1.575;-1.0213,2.0255,-2.7405;1.4354,2.149,-.2843;.7345,2.0548,-.9604;2.1247,1.5023,-.5291;.7879,-1.0416,-2.0449;.3394,-.243,-2.3695;.195,-1.3779,-1.3529;-1.8576,-.6804,.602;-2.1982,-.1006,-.663;-.592,-1.3452,.4047;-2.8304,-1.5656,1.0054; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF18 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:.6471,1.283,1.9796;1.1909,.4151,2.0155;.9315,1.7296,1.0968;1.1025,-1.4844,1.4543;2.9183,-.2111,-.7208;2.2101,-.5966,-1.308;-1.6511,.382,1.5923;-.3381,.9728,1.8738;3.7696,-.414,-1.1207;-2.3785,.4366,2.2173;1.8618,-.9607,1.7555;2.4103,-.8324,.9552;-.5946,1.4713,-2.0797;-1.308,1.0257,-1.575;-1.0213,2.0255,-2.7405;1.4354,2.149,-.2843;.7345,2.0548,-.9604;2.1247,1.5023,-.5291;.7879,-1.0416,-2.0449;.3394,-.243,-2.3695;.195,-1.3779,-1.3529;-1.8576,-.6804,.602;-2.1982,-.1006,-.663;-.592,-1.3452,.4047;-2.8304,-1.5656,1.0054; Optimization 7H2O-BF3/ CONF18 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/CONF18/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 R27 1 1 1 2 3 4 5 5 5 5 6 7 7 7 11 13 13 13 14 16 16 19 19 21 22 22 22 2 3 8 11 16 11 6 9 12 18 19 8 10 22 12 14 15 17 23 17 18 20 21 24 23 24 25 1.0248 1.0294 1.0383 1.5526 1.5288 0.9703 0.9975 0.9622 1.8582 1.8979 1.6624 1.467 0.9606 1.467 0.9787 0.9809 0.9622 1.833 1.7008 0.9784 0.9763 0.9717 0.9713 1.926 1.4326 1.4431 1.3757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 9 9 12 8 8 10 2 2 4 5 14 14 15 3 3 17 5 6 6 20 19 7 7 7 23 23 24 14 21 1 1 1 5 5 5 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 18 19 19 19 21 22 22 22 22 22 22 23 24 3 8 8 9 12 18 12 18 18 10 22 22 4 12 12 11 15 17 17 17 18 18 16 20 21 21 24 23 24 25 24 25 25 22 22 104.5264 104.7151 107.7159 107.5765 101.9841 96.4031 123.1051 127.0363 95.5347 122.0129 123.1728 111.9437 101.075 105.2412 104.8015 159.1632 107.0091 110.9637 123.8843 111.208 106.118 105.5827 156.7002 108.8377 107.3975 103.933 153.3415 109.6626 107.6021 111.5682 105.9127 110.5629 111.3339 128.1016 119.4042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A44 A45 A46 A47 1 1 5 1 13 13 1 1 5 1 13 13 2 3 6 8 14 17 2 3 6 8 14 17 11 16 19 7 23 16 11 16 19 7 23 16 18 12 4 4 1 6 18 12 4 4 1 6 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.4845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.3666 171.5234 172.5467 174.0014 169.6622 190.8346 177.2922 169.2589 184.0485 195.8154 188.8495 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 D45 D46 D47 D48 D49 2 2 3 3 3 3 8 8 2 2 8 8 9 9 12 12 18 18 6 9 18 6 9 12 8 8 8 10 10 10 2 4 14 14 15 15 15 17 3 17 6 20 19 7 24 25 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 13 13 13 13 13 13 16 16 19 19 21 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 19 19 19 19 19 19 12 12 12 18 18 18 22 22 22 22 22 22 12 12 16 16 16 16 23 23 18 18 21 21 24 23 23 23 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 20 21 20 21 20 21 11 11 11 16 16 16 23 24 25 23 24 25 5 5 3 18 3 18 22 22 5 5 24 24 22 14 14 14 21 21 21 113.397 -44.5423 -137.8694 64.1914 -99.5269 7.5636 10.7345 117.825 106.8467 -5.4953 -1.8137 -114.1558 -111.7455 138.84 115.8006 6.3861 20.2411 -89.1734 -62.3878 177.1525 35.3771 59.4129 177.1458 -43.3429 -92.5506 22.209 144.6085 106.3359 -138.9045 -16.505 -37.3465 68.79 -2.8456 107.6248 127.8356 -121.694 -160.1011 -16.4807 43.9586 -74.1741 40.2692 -74.9675 95.0579 57.4283 -58.4076 -179.1375 -120.5694 -3.3419 116.8865 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00063 0.00073 0.00092 0.00108 0.00201 0.00286 0.00326 0.00392 0.00488 0.00562 0.00681 0.00780 0.00908 0.01023 0.01098 0.01163 0.01237 0.01263 0.01458 0.01548 0.01643 0.01732 0.01871 0.01897 0.02197 0.02410 0.02449 0.02658 0.02924 0.03080 0.03332 0.03485 0.03661 0.04127 0.04296 0.04734 0.05366 0.05602 0.05841 0.06198 0.06306 0.07347 0.07568 0.07752 0.08405 0.08492 0.10335 0.11278 0.13201 0.17293 0.22169 0.25212 0.27476 0.32125 0.33226 0.34022 0.39517 0.41656 0.45529 0.46383 0.47493 0.47735 0.49234 0.49566 0.50520 0.53950 0.54051 0.54455 Angle between quadratic step and forces= 65.74 degrees. 1 2 3 0.00113566 0.00000156 0.00000000 0.00000135 0.00000026 0.00000026 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 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 D45 D46 D47 D48 D49 1.93664 1.94534 1.96213 2.93408 2.88894 1.83358 1.88504 1.81833 3.51155 3.58659 3.14153 2.77219 1.81524 2.77222 1.84950 1.85368 1.81832 3.46389 3.21408 1.84897 1.84503 1.83626 1.83557 3.63967 2.70726 2.72709 2.59965 1.82433 1.82762 1.88000 1.87756 1.77996 1.68255 2.14859 2.21720 1.66739 2.12953 2.14977 1.95379 1.76409 1.83681 1.82913 2.77792 1.86766 1.93668 2.16219 1.94095 1.85211 1.84277 2.73493 1.89958 1.87444 1.81397 2.67631 1.91397 1.87801 1.94723 1.84853 1.92969 1.94314 2.23579 2.08400 3.01042 2.97346 2.99365 3.01151 3.03690 2.96116 3.33069 3.09433 2.95412 3.21225 3.41762 3.29605 1.97915 -0.77741 -2.40627 1.12035 -1.73707 0.13201 0.18735 2.05643 1.86483 -0.09591 -0.03166 -1.99239 -1.95033 2.42321 2.02110 0.11146 0.35327 -1.55637 -1.08887 3.09190 0.61745 1.03695 3.09178 -0.75648 -1.61531 0.38762 2.52389 1.85591 -2.42434 -0.28807 -0.65182 1.20061 -0.04967 1.87841 2.23115 -2.12396 -2.79429 -0.28764 0.76722 -1.29458 0.70283 -1.30843 1.65907 1.00231 -1.01941 -3.12654 -2.10433 -0.05833 2.04005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00000 -0.00005 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00005 0.00008 0.00056 0.00022 -0.00002 0.00013 -0.00004 0.00189 -0.00312 -0.00096 -0.00045 0.00000 -0.00001 -0.00012 -0.00008 -0.00001 0.00151 0.00081 -0.00010 0.00014 -0.00001 -0.00002 -0.00031 -0.00010 0.00005 -0.00016 -0.00004 0.00018 -0.00009 -0.00001 -0.00089 0.00047 0.00190 -0.00142 -0.00032 0.00069 -0.00007 -0.00011 -0.00003 0.00084 0.00022 -0.00189 -0.00003 -0.00047 0.00010 0.00020 -0.00089 -0.00034 0.00295 -0.00125 0.00011 -0.00002 -0.00031 0.00010 -0.00018 0.00011 0.00008 -0.00003 -0.00007 -0.00037 0.00078 -0.00024 -0.00027 0.00082 0.00021 0.00015 -0.00168 0.00028 0.00012 0.00010 0.00016 -0.00016 0.00017 0.00234 0.00037 0.00236 0.00039 0.00071 0.00108 0.00058 0.00095 0.00076 0.00156 0.00063 0.00143 0.00291 0.00328 0.00100 0.00137 0.00127 0.00164 0.00007 -0.00033 0.00037 -0.00120 -0.00153 -0.00031 -0.00071 -0.00066 -0.00081 -0.00244 -0.00240 -0.00254 -0.00138 -0.00104 0.00083 -0.00068 0.00080 -0.00071 -0.00148 -0.00181 -0.00038 -0.00002 0.00057 0.00194 -0.00068 0.00107 0.00119 0.00125 -0.00077 -0.00070 -0.00073 -0.00016 -0.00005 0.00008 0.00056 0.00023 -0.00002 0.00013 -0.00004 0.00189 -0.00312 -0.00096 -0.00045 0.00000 -0.00001 -0.00012 -0.00008 -0.00001 0.00151 0.00081 -0.00010 0.00015 -0.00001 -0.00002 -0.00031 -0.00010 0.00005 -0.00016 -0.00004 0.00019 -0.00009 -0.00001 -0.00089 0.00047 0.00190 -0.00142 -0.00032 0.00069 -0.00007 -0.00011 -0.00003 0.00084 0.00022 -0.00189 -0.00003 -0.00047 0.00010 0.00020 -0.00089 -0.00034 0.00295 -0.00125 0.00011 -0.00002 -0.00031 0.00010 -0.00018 0.00011 0.00008 -0.00003 -0.00007 -0.00037 0.00078 -0.00024 -0.00027 0.00082 0.00021 0.00015 -0.00168 0.00028 0.00012 0.00010 0.00016 -0.00016 0.00017 0.00234 0.00037 0.00236 0.00039 0.00071 0.00108 0.00059 0.00095 0.00076 0.00156 0.00063 0.00143 0.00291 0.00328 0.00100 0.00137 0.00127 0.00164 0.00007 -0.00033 0.00037 -0.00120 -0.00153 -0.00032 -0.00071 -0.00066 -0.00081 -0.00244 -0.00240 -0.00254 -0.00138 -0.00104 0.00083 -0.00068 0.00080 -0.00071 -0.00148 -0.00181 -0.00038 -0.00002 0.00057 0.00194 -0.00068 0.00107 0.00119 0.00125 -0.00077 -0.00070 -0.00073 1.93648 1.94529 1.96221 2.93464 2.88917 1.83356 1.88518 1.81829 3.51344 3.58347 3.14057 2.77174 1.81524 2.77221 1.84938 1.85360 1.81831 3.46541 3.21490 1.84887 1.84518 1.83625 1.83555 3.63936 2.70716 2.72714 2.59949 1.82429 1.82781 1.87991 1.87756 1.77907 1.68302 2.15049 2.21578 1.66708 2.13021 2.14970 1.95368 1.76406 1.83765 1.82935 2.77603 1.86764 1.93621 2.16229 1.94114 1.85121 1.84242 2.73789 1.89833 1.87455 1.81396 2.67601 1.91407 1.87783 1.94734 1.84860 1.92966 1.94307 2.23542 2.08478 3.01018 2.97319 2.99447 3.01172 3.03704 2.95949 3.33097 3.09445 2.95422 3.21241 3.41747 3.29621 1.98149 -0.77704 -2.40392 1.12074 -1.73636 0.13309 0.18794 2.05738 1.86559 -0.09435 -0.03103 -1.99097 -1.94741 2.42649 2.02210 0.11283 0.35455 -1.55473 -1.08880 3.09156 0.61782 1.03575 3.09025 -0.75679 -1.61602 0.38696 2.52308 1.85347 -2.42674 -0.29061 -0.65320 1.19957 -0.04883 1.87773 2.23195 -2.12467 -2.79577 -0.28945 0.76684 -1.29460 0.70340 -1.30649 1.65839 1.00338 -1.01821 -3.12529 -2.10510 -0.05903 2.03932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000010 0.006104 0.001136 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.578182e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 827.0482164052 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) -0.0275168336 0.000000 1.024825 0.000000 1.029429 1.624570 0.000000 2.853420 1.982665 3.238351 0.000000 3.831855 3.295971 3.319259 3.106345 0.000000 4.096919 3.620532 3.581819 3.105669 0.997523 0.000000 2.498667 2.873496 2.954831 3.329378 5.155714 4.927290 0.000000 1.038316 1.633693 1.669830 2.879061 4.328679 4.368069 1.466978 0.000000 4.716176 4.144044 4.191381 3.858711 0.962218 1.581333 6.113758 5.269108 0.000000 3.150758 3.575203 3.726037 4.048470 6.091637 5.877963 0.960581 2.137464 7.047361 0.000000 2.561299 1.552649 2.921901 0.970288 2.794707 3.104712 3.764288 2.931221 3.494474 4.488457 0.000000 2.938277 2.041460 2.961583 1.544199 1.858234 2.284263 4.286678 3.414127 2.516357 5.112370 0.978715 0.000000 4.249179 4.590682 3.533515 4.909742 4.125224 3.569042 3.973232 3.993028 4.849805 4.766223 5.163123 4.852553 0.000000 4.064966 4.416909 3.556550 4.613886 4.485635 3.883323 3.250232 3.582930 5.297315 3.984244 5.008606 4.866257 0.980927 0.000000 5.061077 5.486967 4.315733 5.867402 4.960003 4.401043 4.676691 4.781902 5.614947 5.380185 6.119170 5.796698 0.962215 1.562139 0.000000 2.548827 2.890481 1.528763 4.041623 2.821226 3.030934 4.021225 3.030839 3.566101 4.871972 3.743368 3.372708 2.793569 3.233298 3.476184 0.000000 3.040933 3.428262 2.092048 4.300251 3.155995 3.054183 3.873766 3.217780 3.915657 4.733667 4.211958 3.848852 1.833013 2.368281 2.500489 0.978432 0.000000 2.919814 2.920456 2.029561 3.728155 1.897943 2.240428 4.473497 3.481352 2.593841 5.381223 3.369764 2.781283 3.130501 3.620027 3.880876 0.976349 1.556864 0.000000 4.649837 4.332639 4.191758 3.541131 2.642298 1.662425 4.604880 4.547726 3.184144 5.511588 3.950106 3.417142 2.868334 2.981208 3.628261 3.701262 3.281291 3.249066 0.000000 4.619360 4.515141 4.031999 4.092025 3.061002 2.179690 4.477596 4.465703 3.654436 5.374711 4.455175 3.961004 1.973668 2.225997 2.671233 3.357272 2.724272 3.101693 0.971706 0.000000 4.288401 3.943688 4.024886 2.952134 3.029381 2.161667 3.896080 4.027517 3.709537 4.760387 3.551668 3.245357 3.044609 2.843547 3.871440 3.888361 3.496914 3.563397 0.971342 1.530443 0.000000 3.467914 3.534361 3.719128 3.183605 4.977905 4.494605 1.466994 2.580532 5.891063 2.031744 3.904281 4.285244 3.662875 2.819979 4.381101 4.431149 4.079455 4.680035 3.759734 3.721325 2.919151 0.000000 4.122330 4.350453 4.030049 4.158436 5.118006 4.482735 2.370403 3.323731 5.993539 2.935470 4.803411 4.938884 2.655081 1.700820 3.197141 4.290385 3.651754 4.612467 3.422273 3.061366 2.799074 1.432623 0.000000 3.305010 2.978613 3.500593 1.998138 3.856846 3.368311 2.348414 2.755952 4.713580 3.106690 2.827334 3.095179 3.755624 3.170627 4.630130 4.098073 3.896547 4.044842 2.827902 3.127057 1.926032 1.443113 2.295354 0.000000 4.599598 4.595012 5.001789 3.959258 6.153166 5.629986 2.351233 3.661758 7.028946 2.383578 4.790091 5.291968 4.872280 3.961164 5.495524 5.801564 5.447960 6.026562 4.761381 4.815248 3.840517 1.375674 2.308534 2.327990 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:.5065,-1.7541,1.5546;.7985,-2.1044,.6369;1.1013,-.9298,1.7175;.3982,-1.8927,-1.2934;2.9512,-.1609,-.929;2.3407,.5305,-1.3091;-1.7692,-.8723,1.0188;-.4658,-1.4189,1.4118;3.8006,-.074,-1.3726;-2.5944,-1.2335,1.3524;1.1612,-2.306,-.8593;1.9065,-1.6944,-1.028;.4012,2.4556,.9865;-.5013,2.1133,.8117;.2996,3.3013,1.4341;2.0199,.292,1.6953;1.5088,1.1169,1.5705;2.5717,.2016,.895;1.0838,1.5629,-1.6525;.9366,2.1434,-.8873;.2739,1.0287,-1.7;-1.9715,-.0727,-.1944;-1.8352,1.319,.1172;-.8953,-.3815,-1.105;-3.1977,-.3221,-.7658; 0.8371209 0.5595034 0.4959662 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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 -860.035826854468 -860.035826854 1 8.574058010946e+02 -3.694025070137e+03 1.149562742616e+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= 3.60D+01 8.82D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 2.05D+00 1.83D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.34D-02 1.99D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.76D-04 1.21D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 3.20D-07 6.07D-05. 52 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.67D-10 1.80D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 3.51D-13 6.81D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.18D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.323 0.499 74.282 -1.478 1.431 70.411 93.945 0.715 88.129 -1.383 2.051 85.072 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4095.800S Mon Apr 24 21:07:37 2023 -24.65399 -24.64770 -24.63313 -19.19226 -19.16719 -19.16013 -19.15306 -19.15075 -19.14258 -19.14113 -6.86156 -1.20130 -1.16023 -1.15460 -1.10087 -1.05845 -1.05220 -1.04250 -1.03685 -1.02765 -1.02424 -0.60070 -0.59302 -0.58845 -0.58191 -0.57787 -0.56188 -0.56116 -0.55043 -0.52844 -0.50883 -0.50102 -0.46516 -0.45912 -0.44440 -0.43401 -0.42719 -0.42383 -0.41602 -0.41351 -0.39803 -0.39372 -0.39220 -0.37131 -0.36532 -0.36178 -0.35835 -0.34975 -0.34881 -0.33927 -0.33671 -0.02254 0.00542 0.00788 0.03384 0.04310 0.06524 0.06987 0.07063 0.09277 0.09631 0.10548 0.11521 0.12062 0.12746 0.13711 0.14426 0.15046 0.15151 0.15717 0.16180 0.18208 0.18436 0.18938 0.19945 0.20552 0.21011 0.21098 0.21427 0.21984 0.22345 0.23162 0.23339 0.23887 0.24430 0.24725 0.25506 0.26459 0.26742 0.27453 0.28414 0.29191 0.30587 0.31177 0.31756 0.31984 0.32752 0.33130 0.34569 0.35219 0.36286 0.37485 0.38757 0.39409 0.41506 0.42079 0.42620 0.44762 0.45628 0.47521 0.47989 0.49238 0.49791 0.50839 0.51786 0.52953 0.54040 0.54771 0.55077 0.55326 0.56844 0.57300 0.58667 0.61015 0.61917 0.62405 0.64118 0.64276 0.66363 0.69191 0.76325 0.91721 0.92074 0.92698 0.93192 0.93700 0.95145 0.96624 0.97357 0.97673 0.99599 0.99967 1.00501 1.01745 1.02641 1.03219 1.03539 1.05739 1.06876 1.07725 1.08361 1.10367 1.14779 1.18606 1.20289 1.23648 1.25975 1.26771 1.28277 1.28638 1.30129 1.31303 1.32603 1.34022 1.35671 1.36428 1.36727 1.37840 1.38467 1.39360 1.40359 1.42528 1.43257 1.43627 1.44642 1.46285 1.47099 1.48629 1.49096 1.50112 1.51167 1.51719 1.52490 1.55261 1.57170 1.59124 1.60553 1.62539 1.63466 1.64073 1.67568 1.69576 1.70509 1.71223 1.75219 1.76128 1.78790 1.80416 1.81578 1.86873 1.98482 2.00985 2.01460 2.04412 2.05687 2.06665 2.08337 2.13783 2.15242 2.17478 2.18654 2.21872 2.24430 2.28024 2.29059 2.29859 2.34692 2.37466 2.38711 2.43477 2.45361 2.49097 2.49780 2.58118 2.60141 2.61773 2.64593 2.68185 2.70348 2.72221 2.76767 2.78972 2.82690 2.83978 2.90808 3.04002 3.04715 3.06989 3.09202 3.10612 3.11689 3.12296 3.13110 3.13572 3.14630 3.16186 3.16548 3.22163 3.26766 3.28309 3.29753 3.30192 3.31557 3.33163 3.34258 3.47661 3.53286 3.63309 3.64823 3.69463 3.70543 3.73703 3.79091 3.80318 3.80923 3.81605 3.83561 3.84213 3.85530 3.85944 3.87323 3.87932 3.88801 3.89471 3.90552 3.91916 3.92139 3.96201 3.98922 4.09022 4.22446 4.24069 4.36322 4.64341 4.66981 4.95780 4.96695 4.97455 4.98611 5.00610 5.01620 5.16550 5.28292 5.35123 5.39005 5.39436 5.43415 5.45397 5.54337 5.61632 5.62133 5.64046 5.64363 5.66165 5.69654 5.77634 6.32375 6.33998 6.36553 6.41459 6.42155 6.46951 6.52177 6.61598 6.66315 14.55104 49.87393 49.87972 49.89166 49.91223 49.91954 49.93389 49.94521 66.83537 66.84059 66.84759 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 -0.642950 0.403906 0.459012 0.286516 -0.773680 0.400376 -0.864563 0.528939 0.324493 0.317634 -0.559050 0.356595 -0.690708 0.300119 0.324634 -0.622243 0.369609 0.330213 -0.570609 0.312739 0.296645 1.007519 -0.432437 -0.517478 -0.345232 -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 0.748908 -0.048811 -0.546929 0.084061 -0.065955 0.077578 0.038775 1.007519 -0.432437 -0.517478 -0.345232 0.00000 1.36954665e+00 6.06811319e-01 7.14372335e-01 8.03234531e+01 4.99369354e-01 7.42816092e+01 -1.47792726e+00 1.43140598e+00 7.04114837e+01 -4.5087 -0.0003 -0.0001 0.0007 2.2080 3.3702 42.8415 50.5371 64.1647 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 42.8401 50.5341 64.1640 75.0746 84.5436 96.2476 115.9151 126.5965 146.8867 163.3125 173.1070 175.6533 203.5450 228.5877 237.0351 284.4202 297.3648 306.7812 327.8656 332.4399 360.4860 366.5965 393.9249 420.4104 435.2220 485.1664 492.8020 502.9385 518.0686 522.5638 562.3642 612.5933 638.4396 695.2823 698.2577 731.7114 742.0556 815.1830 837.3722 909.4879 919.6158 963.2345 971.0338 1008.2969 1053.9713 1075.6727 1234.3035 1457.1385 1631.4543 1642.5494 1695.6517 1697.8658 1725.7877 1772.1305 1841.6072 2471.2931 2610.4818 2865.6805 3184.3133 3512.1074 3556.8854 3569.5433 3621.1308 3685.7852 3735.2681 3752.3360 3874.7399 3879.2266 3890.1919 9.0698 10.2168 7.2009 7.3227 6.2345 6.7704 6.6019 5.3854 6.1969 4.6048 2.0381 4.1770 3.3123 5.2643 4.0364 3.2972 2.0663 2.0942 5.3935 8.6041 2.8758 1.4747 2.7970 1.2912 1.1021 1.1174 6.3965 6.7881 1.4442 2.6505 1.1139 1.0595 1.0767 1.0691 1.0946 1.2021 4.3234 1.0588 1.1126 1.1564 1.9702 2.3344 1.1933 3.1008 1.0548 1.6921 2.3240 1.1003 1.0771 1.0724 1.0700 1.0743 1.0664 1.0405 1.0433 1.1181 1.1063 1.0317 1.0680 1.0621 1.0565 1.0581 1.0746 1.0475 1.0788 1.0708 1.0663 1.0683 1.0660 0.0098 0.0154 0.0175 0.0243 0.0263 0.0370 0.0523 0.0509 0.0788 0.0724 0.0360 0.0759 0.0809 0.1621 0.1336 0.1572 0.1076 0.1161 0.3416 0.5603 0.2202 0.1168 0.2557 0.1345 0.1230 0.1550 0.9153 1.0116 0.2284 0.4264 0.2076 0.2343 0.2586 0.3045 0.3144 0.3792 1.4027 0.4146 0.4597 0.5636 0.9817 1.2761 0.6629 1.8574 0.6904 1.1536 2.0861 1.3765 1.6892 1.7047 1.8126 1.8247 1.8713 1.9252 2.0847 4.0231 4.4419 4.9917 6.3806 7.7185 7.8751 7.9436 8.3021 8.3839 8.8685 8.8829 9.4319 9.4717 9.5053 0.8081 0.2457 3.0751 0.7960 0.9472 1.0438 2.9949 1.2782 4.0497 0.2334 33.7311 2.0082 15.1084 14.0342 56.7159 74.9442 33.5585 33.2288 85.0512 2.0270 39.3136 36.2824 10.6351 21.7743 35.6820 88.2609 10.0449 5.4327 40.5619 21.9725 34.6013 8.3627 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0358269 9.327E-10 1.652E-5 0.1917605 0.2108928 -859.824934 -859.8239898 -859.8902786 1.3477754,-4.6457233,3.2979479,-8.0202426,-3.8655853,-2.9631065 C01 [X(B1F3H14O7)] 0.9754371 1.1201821 -0.7402165 -1.1356947 -0.0250769 0.1164613 -0.015083 -0.9251063 0.1501359 0.1125159 0.154793 -0.8298764 0.5249858 -0.410939 0.0015736 -0.4459261 0.9564298 0.0586627 0.0081542 0.0554986 0.3169342 0.3495036 0.1354735 -0.2883447 0.1452999 0.4497549 -0.3147925 -0.3066942 -0.3211572 1.0723118 0.4568556 -0.0129986 0.0675972 -0.011444 0.329584 -0.0466838 0.0534484 -0.0607436 0.2886776 -0.9175997 -0.0415483 -0.1114543 -0.0933271 -0.7310588 0.043186 -0.1678611 0.0418793 -0.7400289 0.8278065 0.1633241 0.3129866 0.182847 0.3221774 0.0759734 0.31129 0.0671367 0.3985688 -0.9902071 -0.1754456 -0.0940291 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-0.000005273 0.000003889 0.000025176 0.000010958 0.000007441 -0.000002636 -0.000004809 -0.000008429 -0.000019389 0.000013470 -0.000004067 -0.000013297 -0.000011152 -0.000012967 -0.000024051 0.000000935 -0.000034913 0.000009983 -0.000011514 0.000013459 -0.000028695 -0.000006361 -0.000005521 0.000026738 0.000016495 -0.000008482 0.000005036 -0.000001592 0.000005033 0.000001742 0.000034372 -0.000010464 0.000017949 0.000003598 0.000007173 -0.000026657 -0.000035438 0.000007029 -0.000011144 0.000001103 0.000001084 0.000025292 -0.000009820 0.000012827 0.000013182 0.000001546 -0.000003905 -0.000038533 -0.000003199 0.000012959 -0.000008175 -0.000017125 0.000021738 -0.000004662 0.000000496 0.000006849 0.000042520 0.000022415 -0.000018412 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:.6471,1.283,1.9796;1.1909,.4151,2.0155;.9314,1.7296,1.0968;1.1025,-1.4844,1.4543;2.9183,-.2111,-.7208;2.2101,-.5966,-1.308;-1.6511,.382,1.5923;-.3381,.9728,1.8738;3.7696,-.414,-1.1207;-2.3785,.4366,2.2173;1.8618,-.9607,1.7555;2.4103,-.8324,.9552;-.5946,1.4713,-2.0797;-1.308,1.0257,-1.575;-1.0213,2.0255,-2.7405;1.4354,2.149,-.2843;.7345,2.0548,-.9604;2.1247,1.5023,-.5291;.7879,-1.0416,-2.0449;.3394,-.243,-2.3695;.195,-1.3779,-1.3529;-1.8576,-.6804,.602;-2.1982,-.1006,-.663;-.592,-1.3452,.4047;-2.8304,-1.5656,1.0054; Gaussian 16 24-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:.6471,1.283,1.9796;1.1909,.4151,2.0155;.9315,1.7296,1.0968;1.1025,-1.4844,1.4543;2.9183,-.2111,-.7208;2.2101,-.5966,-1.308;-1.6511,.382,1.5923;-.3381,.9728,1.8738;3.7696,-.414,-1.1207;-2.3785,.4366,2.2173;1.8618,-.9607,1.7555;2.4103,-.8324,.9552;-.5946,1.4713,-2.0797;-1.308,1.0257,-1.575;-1.0213,2.0255,-2.7405;1.4354,2.149,-.2843;.7345,2.0548,-.9604;2.1247,1.5023,-.5291;.7879,-1.0416,-2.0449;.3394,-.243,-2.3695;.195,-1.3779,-1.3529;-1.8576,-.6804,.602;-2.1982,-.1006,-.663;-.592,-1.3452,.4047;-2.8304,-1.5656,1.0054; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #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/ CONF18 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 51 827.0482164052 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) -0.0275168336 0.000000 1.024825 0.000000 1.029429 1.624570 0.000000 2.853420 1.982665 3.238351 0.000000 3.831855 3.295971 3.319259 3.106345 0.000000 4.096919 3.620532 3.581819 3.105669 0.997523 0.000000 2.498667 2.873496 2.954831 3.329378 5.155714 4.927290 0.000000 1.038316 1.633693 1.669830 2.879061 4.328679 4.368069 1.466978 0.000000 4.716176 4.144044 4.191381 3.858711 0.962218 1.581333 6.113758 5.269108 0.000000 3.150758 3.575203 3.726037 4.048470 6.091637 5.877963 0.960581 2.137464 7.047361 0.000000 2.561299 1.552649 2.921901 0.970288 2.794707 3.104712 3.764288 2.931221 3.494474 4.488457 0.000000 2.938277 2.041460 2.961583 1.544199 1.858234 2.284263 4.286678 3.414127 2.516357 5.112370 0.978715 0.000000 4.249179 4.590682 3.533515 4.909742 4.125224 3.569042 3.973232 3.993028 4.849805 4.766223 5.163123 4.852553 0.000000 4.064966 4.416909 3.556550 4.613886 4.485635 3.883323 3.250232 3.582930 5.297315 3.984244 5.008606 4.866257 0.980927 0.000000 5.061077 5.486967 4.315733 5.867402 4.960003 4.401043 4.676691 4.781902 5.614947 5.380185 6.119170 5.796698 0.962215 1.562139 0.000000 2.548827 2.890481 1.528763 4.041623 2.821226 3.030934 4.021225 3.030839 3.566101 4.871972 3.743368 3.372708 2.793569 3.233298 3.476184 0.000000 3.040933 3.428262 2.092048 4.300251 3.155995 3.054183 3.873766 3.217780 3.915657 4.733667 4.211958 3.848852 1.833013 2.368281 2.500489 0.978432 0.000000 2.919814 2.920456 2.029561 3.728155 1.897943 2.240428 4.473497 3.481352 2.593841 5.381223 3.369764 2.781283 3.130501 3.620027 3.880876 0.976349 1.556864 0.000000 4.649837 4.332639 4.191758 3.541131 2.642298 1.662425 4.604880 4.547726 3.184144 5.511588 3.950106 3.417142 2.868334 2.981208 3.628261 3.701262 3.281291 3.249066 0.000000 4.619360 4.515141 4.031999 4.092025 3.061002 2.179690 4.477596 4.465703 3.654436 5.374711 4.455175 3.961004 1.973668 2.225997 2.671233 3.357272 2.724272 3.101693 0.971706 0.000000 4.288401 3.943688 4.024886 2.952134 3.029381 2.161667 3.896080 4.027517 3.709537 4.760387 3.551668 3.245357 3.044609 2.843547 3.871440 3.888361 3.496914 3.563397 0.971342 1.530443 0.000000 3.467914 3.534361 3.719128 3.183605 4.977905 4.494605 1.466994 2.580532 5.891063 2.031744 3.904281 4.285244 3.662875 2.819979 4.381101 4.431149 4.079455 4.680035 3.759734 3.721325 2.919151 0.000000 4.122330 4.350453 4.030049 4.158436 5.118006 4.482735 2.370403 3.323731 5.993539 2.935470 4.803411 4.938884 2.655081 1.700820 3.197141 4.290385 3.651754 4.612467 3.422273 3.061366 2.799074 1.432623 0.000000 3.305010 2.978613 3.500593 1.998138 3.856846 3.368311 2.348414 2.755952 4.713580 3.106690 2.827334 3.095179 3.755624 3.170627 4.630130 4.098073 3.896547 4.044842 2.827902 3.127057 1.926032 1.443113 2.295354 0.000000 4.599598 4.595012 5.001789 3.959258 6.153166 5.629986 2.351233 3.661758 7.028946 2.383578 4.790091 5.291968 4.872280 3.961164 5.495524 5.801564 5.447960 6.026562 4.761381 4.815248 3.840517 1.375674 2.308534 2.327990 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:.5065,-1.7541,1.5546;.7985,-2.1044,.6369;1.1013,-.9298,1.7175;.3982,-1.8927,-1.2934;2.9512,-.1609,-.929;2.3407,.5305,-1.3091;-1.7692,-.8723,1.0188;-.4658,-1.4189,1.4118;3.8006,-.074,-1.3726;-2.5944,-1.2335,1.3524;1.1612,-2.306,-.8593;1.9065,-1.6944,-1.028;.4012,2.4556,.9865;-.5013,2.1133,.8117;.2996,3.3013,1.4341;2.0199,.292,1.6953;1.5088,1.1169,1.5705;2.5717,.2016,.895;1.0838,1.5629,-1.6525;.9366,2.1434,-.8873;.2739,1.0287,-1.7;-1.9715,-.0727,-.1944;-1.8352,1.319,.1172;-.8953,-.3815,-1.105;-3.1977,-.3221,-.7658; 0.8371209 0.5595034 0.4959662 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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 -860.035826854460 -860.035826854 1 8.574057950270e+02 -3.694025069219e+03 1.149562747766e+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. PT47.100S Mon Apr 24 21:07:43 2023 -24.65399 -24.64770 -24.63313 -19.19226 -19.16719 -19.16013 -19.15306 -19.15075 -19.14258 -19.14113 -6.86156 -1.20130 -1.16023 -1.15460 -1.10087 -1.05845 -1.05220 -1.04250 -1.03685 -1.02765 -1.02424 -0.60070 -0.59302 -0.58845 -0.58191 -0.57787 -0.56188 -0.56116 -0.55043 -0.52844 -0.50883 -0.50102 -0.46516 -0.45912 -0.44440 -0.43401 -0.42719 -0.42383 -0.41602 -0.41351 -0.39803 -0.39372 -0.39220 -0.37131 -0.36532 -0.36178 -0.35835 -0.34975 -0.34881 -0.33927 -0.33671 -0.02254 0.00542 0.00788 0.03384 0.04310 0.06524 0.06987 0.07063 0.09277 0.09631 0.10548 0.11521 0.12062 0.12746 0.13711 0.14426 0.15046 0.15151 0.15717 0.16180 0.18208 0.18436 0.18938 0.19945 0.20552 0.21011 0.21098 0.21427 0.21984 0.22345 0.23162 0.23339 0.23887 0.24430 0.24725 0.25506 0.26459 0.26742 0.27453 0.28414 0.29191 0.30587 0.31177 0.31756 0.31984 0.32752 0.33130 0.34569 0.35219 0.36286 0.37485 0.38757 0.39409 0.41506 0.42079 0.42620 0.44762 0.45628 0.47521 0.47989 0.49238 0.49791 0.50839 0.51786 0.52953 0.54040 0.54771 0.55077 0.55326 0.56844 0.57300 0.58667 0.61015 0.61917 0.62405 0.64118 0.64276 0.66363 0.69191 0.76325 0.91721 0.92074 0.92698 0.93192 0.93700 0.95145 0.96624 0.97357 0.97673 0.99599 0.99967 1.00501 1.01745 1.02641 1.03219 1.03539 1.05739 1.06876 1.07725 1.08361 1.10367 1.14779 1.18606 1.20289 1.23648 1.25975 1.26771 1.28277 1.28638 1.30129 1.31303 1.32603 1.34022 1.35671 1.36428 1.36727 1.37840 1.38467 1.39360 1.40359 1.42528 1.43257 1.43627 1.44642 1.46285 1.47099 1.48629 1.49096 1.50112 1.51167 1.51719 1.52490 1.55261 1.57170 1.59124 1.60553 1.62539 1.63466 1.64073 1.67568 1.69576 1.70509 1.71223 1.75219 1.76128 1.78790 1.80416 1.81578 1.86873 1.98482 2.00985 2.01460 2.04412 2.05687 2.06665 2.08337 2.13783 2.15242 2.17478 2.18654 2.21872 2.24430 2.28024 2.29059 2.29859 2.34692 2.37466 2.38711 2.43477 2.45361 2.49097 2.49780 2.58118 2.60141 2.61773 2.64593 2.68185 2.70348 2.72221 2.76767 2.78972 2.82690 2.83978 2.90808 3.04002 3.04715 3.06989 3.09202 3.10612 3.11689 3.12296 3.13110 3.13572 3.14630 3.16186 3.16548 3.22163 3.26766 3.28309 3.29753 3.30192 3.31557 3.33163 3.34258 3.47661 3.53286 3.63309 3.64823 3.69463 3.70543 3.73703 3.79091 3.80318 3.80923 3.81605 3.83561 3.84213 3.85530 3.85944 3.87323 3.87932 3.88801 3.89471 3.90552 3.91916 3.92139 3.96201 3.98922 4.09022 4.22446 4.24069 4.36322 4.64341 4.66981 4.95780 4.96695 4.97455 4.98611 5.00610 5.01620 5.16550 5.28292 5.35123 5.39005 5.39436 5.43415 5.45397 5.54337 5.61632 5.62133 5.64046 5.64363 5.66165 5.69654 5.77634 6.32375 6.33998 6.36553 6.41459 6.42155 6.46951 6.52177 6.61598 6.66315 14.55104 49.87393 49.87972 49.89166 49.91223 49.91954 49.93389 49.94521 66.83537 66.84059 66.84759 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 -0.642950 0.403906 0.459012 0.286516 -0.773680 0.400376 -0.864562 0.528939 0.324493 0.317634 -0.559050 0.356595 -0.690708 0.300119 0.324634 -0.622243 0.369609 0.330212 -0.570609 0.312739 0.296645 1.007519 -0.432437 -0.517478 -0.345232 -0.00000 3.4810 1.5424 1.8158 4.2182 -67.5876 -63.6750 -70.1503 4.4895 -11.8725 4.3064 -0.4500 3.4626 -3.0127 4.4895 -11.8725 4.3064 62.1441 53.8103 -5.7532 -12.0231 -8.9205 -5.3921 -9.5947 2.3310 26.2403 7.7484 -1279.7862 -766.2732 -617.8598 20.2165 -169.7154 38.3755 68.2217 -31.0583 36.6293 -376.9453 -320.6906 -234.3542 -22.6817 10.9548 -1.1079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0358269 RMSD=1.375e-09 Dipole=0.9754374,1.1201822,-0.7402163 Quadrupole=1.3477727,-4.6457216,3.2979489,-8.0202427,-3.8655852,-2.9631051 PG=C01 [X(B1F3H14O7)] 0 0.647085471 1.2830267533 1.9796231466 0 1.1909089614 0.4151348836 2.0154973051 0 0.9314496016 1.7296154303 1.0967751396 0 1.1025309191 -1.4843900755 1.4542875813 0 2.9182819254 -0.2110818854 -0.7208250419 0 2.2100598087 -0.5966356075 -1.3080400566 0 -1.6510650528 0.3819997444 1.592334102 0 -0.3381169747 0.9727568302 1.8737562148 0 3.7696055393 -0.4140333372 -1.1207270663 0 -2.3785321862 0.4365963383 2.2172555499 0 1.8618104404 -0.9607359791 1.7555178451 0 2.410328371 -0.8323846447 0.9551820913 0 -0.5946246022 1.4712908033 -2.0797155585 0 -1.3080224252 1.0257172813 -1.5749926762 0 -1.0212724585 2.0255111646 -2.7405250915 0 1.4354275403 2.1489755088 -0.2842605974 0 0.7345471285 2.0547927607 -0.9604451997 0 2.1247086146 1.5023020315 -0.5291341069 0 0.7878744572 -1.0416413553 -2.044936669 0 0.3394133019 -0.2430491323 -2.3695053593 0 0.1950070126 -1.3778892034 -1.352873285 0 -1.8576332641 -0.6803942527 0.6020215686 0 -2.1982053894 -0.1006174216 -0.6629988836 0 -0.5920345115 -1.345151136 0.4047086132 0 -2.830360782 -1.5655828943 1.005408939 Gaussian 16 24-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=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.6471,1.283,1.9796;1.1909,.4151,2.0155;.9315,1.7296,1.0968;1.1025,-1.4844,1.4543;2.9183,-.2111,-.7208;2.2101,-.5966,-1.308;-1.6511,.382,1.5923;-.3381,.9728,1.8738;3.7696,-.414,-1.1207;-2.3785,.4366,2.2173;1.8618,-.9607,1.7555;2.4103,-.8324,.9552;-.5946,1.4713,-2.0797;-1.308,1.0257,-1.575;-1.0213,2.0255,-2.7405;1.4354,2.149,-.2843;.7345,2.0548,-.9604;2.1247,1.5023,-.5291;.7879,-1.0416,-2.0449;.3394,-.243,-2.3695;.195,-1.3779,-1.3529;-1.8576,-.6804,.602;-2.1982,-.1006,-.663;-.592,-1.3452,.4047;-2.8304,-1.5656,1.0054; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #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/ CONF18 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 51 827.0482164052 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) -0.0275168336 0.000000 1.024825 0.000000 1.029429 1.624570 0.000000 2.853420 1.982665 3.238351 0.000000 3.831855 3.295971 3.319259 3.106345 0.000000 4.096919 3.620532 3.581819 3.105669 0.997523 0.000000 2.498667 2.873496 2.954831 3.329378 5.155714 4.927290 0.000000 1.038316 1.633693 1.669830 2.879061 4.328679 4.368069 1.466978 0.000000 4.716176 4.144044 4.191381 3.858711 0.962218 1.581333 6.113758 5.269108 0.000000 3.150758 3.575203 3.726037 4.048470 6.091637 5.877963 0.960581 2.137464 7.047361 0.000000 2.561299 1.552649 2.921901 0.970288 2.794707 3.104712 3.764288 2.931221 3.494474 4.488457 0.000000 2.938277 2.041460 2.961583 1.544199 1.858234 2.284263 4.286678 3.414127 2.516357 5.112370 0.978715 0.000000 4.249179 4.590682 3.533515 4.909742 4.125224 3.569042 3.973232 3.993028 4.849805 4.766223 5.163123 4.852553 0.000000 4.064966 4.416909 3.556550 4.613886 4.485635 3.883323 3.250232 3.582930 5.297315 3.984244 5.008606 4.866257 0.980927 0.000000 5.061077 5.486967 4.315733 5.867402 4.960003 4.401043 4.676691 4.781902 5.614947 5.380185 6.119170 5.796698 0.962215 1.562139 0.000000 2.548827 2.890481 1.528763 4.041623 2.821226 3.030934 4.021225 3.030839 3.566101 4.871972 3.743368 3.372708 2.793569 3.233298 3.476184 0.000000 3.040933 3.428262 2.092048 4.300251 3.155995 3.054183 3.873766 3.217780 3.915657 4.733667 4.211958 3.848852 1.833013 2.368281 2.500489 0.978432 0.000000 2.919814 2.920456 2.029561 3.728155 1.897943 2.240428 4.473497 3.481352 2.593841 5.381223 3.369764 2.781283 3.130501 3.620027 3.880876 0.976349 1.556864 0.000000 4.649837 4.332639 4.191758 3.541131 2.642298 1.662425 4.604880 4.547726 3.184144 5.511588 3.950106 3.417142 2.868334 2.981208 3.628261 3.701262 3.281291 3.249066 0.000000 4.619360 4.515141 4.031999 4.092025 3.061002 2.179690 4.477596 4.465703 3.654436 5.374711 4.455175 3.961004 1.973668 2.225997 2.671233 3.357272 2.724272 3.101693 0.971706 0.000000 4.288401 3.943688 4.024886 2.952134 3.029381 2.161667 3.896080 4.027517 3.709537 4.760387 3.551668 3.245357 3.044609 2.843547 3.871440 3.888361 3.496914 3.563397 0.971342 1.530443 0.000000 3.467914 3.534361 3.719128 3.183605 4.977905 4.494605 1.466994 2.580532 5.891063 2.031744 3.904281 4.285244 3.662875 2.819979 4.381101 4.431149 4.079455 4.680035 3.759734 3.721325 2.919151 0.000000 4.122330 4.350453 4.030049 4.158436 5.118006 4.482735 2.370403 3.323731 5.993539 2.935470 4.803411 4.938884 2.655081 1.700820 3.197141 4.290385 3.651754 4.612467 3.422273 3.061366 2.799074 1.432623 0.000000 3.305010 2.978613 3.500593 1.998138 3.856846 3.368311 2.348414 2.755952 4.713580 3.106690 2.827334 3.095179 3.755624 3.170627 4.630130 4.098073 3.896547 4.044842 2.827902 3.127057 1.926032 1.443113 2.295354 0.000000 4.599598 4.595012 5.001789 3.959258 6.153166 5.629986 2.351233 3.661758 7.028946 2.383578 4.790091 5.291968 4.872280 3.961164 5.495524 5.801564 5.447960 6.026562 4.761381 4.815248 3.840517 1.375674 2.308534 2.327990 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:.5065,-1.7541,1.5546;.7985,-2.1044,.6369;1.1013,-.9298,1.7175;.3982,-1.8927,-1.2934;2.9512,-.1609,-.929;2.3407,.5305,-1.3091;-1.7692,-.8723,1.0188;-.4658,-1.4189,1.4118;3.8006,-.074,-1.3726;-2.5944,-1.2335,1.3524;1.1612,-2.306,-.8593;1.9065,-1.6944,-1.028;.4012,2.4556,.9865;-.5013,2.1133,.8117;.2996,3.3013,1.4341;2.0199,.292,1.6953;1.5088,1.1169,1.5705;2.5717,.2016,.895;1.0838,1.5629,-1.6525;.9366,2.1434,-.8873;.2739,1.0287,-1.7;-1.9715,-.0727,-.1944;-1.8352,1.319,.1172;-.8953,-.3815,-1.105;-3.1977,-.3221,-.7658; 0.8371209 0.5595034 0.4959662 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.69D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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 -860.035826854461 -860.035826854 1 8.574057950270e+02 -3.694025069219e+03 1.149562747766e+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 7.7121 160.77 0.0101 0.000 51 52 0.66652 51 53 -0.19096 -859.752411670 2 Singlet-A 7.7697 159.57 0.0444 0.000 50 52 0.68766 3 Singlet-A 8.0559 153.90 0.0312 0.000 48 52 0.60371 49 52 -0.33683 4 Singlet-A 8.1013 153.04 0.0428 0.000 48 52 0.31938 49 52 0.58824 49 54 -0.14246 5 Singlet-A 8.1709 151.74 0.0348 0.000 45 52 -0.12242 46 52 -0.29473 46 54 -0.14274 47 52 0.55243 47 53 0.17971 48 52 0.10281 6 Singlet-A 8.2203 150.83 0.0453 0.000 45 52 0.18247 46 52 0.52148 46 54 0.13831 47 52 0.30446 47 53 0.14689 47 54 -0.12900 7 Singlet-A 8.3711 148.11 0.0091 0.000 46 52 -0.10156 50 53 -0.13108 51 52 0.21795 51 53 0.54597 51 54 0.28876 8 Singlet-A 8.5541 144.94 0.0133 0.000 45 52 0.60751 45 53 -0.13707 46 52 -0.25871 50 53 -0.10565 9 Singlet-A 8.6261 143.73 0.0272 0.000 45 52 -0.15292 50 53 -0.42319 50 54 0.45985 51 53 -0.15703 51 54 0.21590 10 Singlet-A 8.7215 142.16 0.0016 0.000 44 52 0.63328 50 53 -0.15766 51 54 -0.17796 11 Singlet-A 8.7505 141.69 0.0014 0.000 44 52 0.18031 50 53 0.12723 50 54 -0.23525 51 53 -0.27261 51 54 0.55138 12 Singlet-A 8.8168 140.62 0.0054 0.000 44 52 0.16939 50 53 0.46533 50 54 0.44924 51 53 0.13633 13 Singlet-A 8.9193 139.01 0.0067 0.000 47 52 -0.14436 47 53 0.14420 48 53 0.45523 48 54 -0.39289 49 53 -0.19526 49 54 0.16654 14 Singlet-A 8.9378 138.72 0.0037 0.000 48 53 0.18605 49 52 -0.10137 49 53 0.61990 49 54 -0.17681 15 Singlet-A 9.0047 137.69 0.0073 0.000 47 52 -0.22448 47 53 0.44387 47 54 -0.31946 47 55 0.12641 47 56 -0.10739 48 54 0.22386 49 54 -0.16638 16 Singlet-A 9.0299 137.30 0.0105 0.000 48 53 -0.12015 49 52 0.11546 49 53 0.21362 49 54 0.60249 17 Singlet-A 9.0589 136.86 0.0096 0.000 46 54 0.10962 47 53 -0.11040 48 53 0.45384 48 54 0.47375 18 Singlet-A 9.1311 135.78 0.0160 0.000 41 52 -0.14256 42 52 0.10548 43 52 0.10352 45 52 -0.10186 45 53 -0.11079 45 54 0.18112 46 52 -0.16263 46 53 -0.14736 46 54 0.51844 48 54 -0.18089 19 Singlet-A 9.2169 134.52 0.0167 0.000 45 52 0.15835 45 53 0.44881 45 54 0.27841 46 53 -0.39852 46 54 -0.10636 20 Singlet-A 9.2505 134.03 0.0169 0.000 41 52 -0.11860 42 52 0.34778 43 52 0.41614 46 54 -0.18033 50 55 0.24952 51 55 0.22357 PT3365.700S Mon Apr 24 21:14:45 2023 -24.65399 -24.64770 -24.63313 -19.19226 -19.16719 -19.16013 -19.15306 -19.15075 -19.14258 -19.14113 -6.86156 -1.20130 -1.16023 -1.15460 -1.10087 -1.05845 -1.05220 -1.04250 -1.03685 -1.02765 -1.02424 -0.60070 -0.59302 -0.58845 -0.58191 -0.57787 -0.56188 -0.56116 -0.55043 -0.52844 -0.50883 -0.50102 -0.46516 -0.45912 -0.44440 -0.43401 -0.42719 -0.42383 -0.41602 -0.41351 -0.39803 -0.39372 -0.39220 -0.37131 -0.36532 -0.36178 -0.35835 -0.34975 -0.34881 -0.33927 -0.33671 -0.02254 0.00542 0.00788 0.03384 0.04310 0.06524 0.06987 0.07063 0.09277 0.09631 0.10548 0.11521 0.12062 0.12746 0.13711 0.14426 0.15046 0.15151 0.15717 0.16180 0.18208 0.18436 0.18938 0.19945 0.20552 0.21011 0.21098 0.21427 0.21984 0.22345 0.23162 0.23339 0.23887 0.24430 0.24725 0.25506 0.26459 0.26742 0.27453 0.28414 0.29191 0.30587 0.31177 0.31756 0.31984 0.32752 0.33130 0.34569 0.35219 0.36286 0.37485 0.38757 0.39409 0.41506 0.42079 0.42620 0.44762 0.45628 0.47521 0.47989 0.49238 0.49791 0.50839 0.51786 0.52953 0.54040 0.54771 0.55077 0.55326 0.56844 0.57300 0.58667 0.61015 0.61917 0.62405 0.64118 0.64276 0.66363 0.69191 0.76325 0.91721 0.92074 0.92698 0.93192 0.93700 0.95145 0.96624 0.97357 0.97673 0.99599 0.99967 1.00501 1.01745 1.02641 1.03219 1.03539 1.05739 1.06876 1.07725 1.08361 1.10367 1.14779 1.18606 1.20289 1.23648 1.25975 1.26771 1.28277 1.28638 1.30129 1.31303 1.32603 1.34022 1.35671 1.36428 1.36727 1.37840 1.38467 1.39360 1.40359 1.42528 1.43257 1.43627 1.44642 1.46285 1.47099 1.48629 1.49096 1.50112 1.51167 1.51719 1.52490 1.55261 1.57170 1.59124 1.60553 1.62539 1.63466 1.64073 1.67568 1.69576 1.70509 1.71223 1.75219 1.76128 1.78790 1.80416 1.81578 1.86873 1.98482 2.00985 2.01460 2.04412 2.05687 2.06665 2.08337 2.13783 2.15242 2.17478 2.18654 2.21872 2.24430 2.28024 2.29059 2.29859 2.34692 2.37466 2.38711 2.43477 2.45361 2.49097 2.49780 2.58118 2.60141 2.61773 2.64593 2.68185 2.70348 2.72221 2.76767 2.78972 2.82690 2.83978 2.90808 3.04002 3.04715 3.06989 3.09202 3.10612 3.11689 3.12296 3.13110 3.13572 3.14630 3.16186 3.16548 3.22163 3.26766 3.28309 3.29753 3.30192 3.31557 3.33163 3.34258 3.47661 3.53286 3.63309 3.64823 3.69463 3.70543 3.73703 3.79091 3.80318 3.80923 3.81605 3.83561 3.84213 3.85530 3.85944 3.87323 3.87932 3.88801 3.89471 3.90552 3.91916 3.92139 3.96201 3.98922 4.09022 4.22446 4.24069 4.36322 4.64341 4.66981 4.95780 4.96695 4.97455 4.98611 5.00610 5.01620 5.16550 5.28292 5.35123 5.39005 5.39436 5.43415 5.45397 5.54337 5.61632 5.62133 5.64046 5.64363 5.66165 5.69654 5.77634 6.32375 6.33998 6.36553 6.41459 6.42155 6.46951 6.52177 6.61598 6.66315 14.55104 49.87393 49.87972 49.89166 49.91223 49.91954 49.93389 49.94521 66.83537 66.84059 66.84759 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 -0.642950 0.403906 0.459012 0.286516 -0.773680 0.400376 -0.864562 0.528939 0.324493 0.317634 -0.559050 0.356595 -0.690708 0.300119 0.324634 -0.622243 0.369609 0.330212 -0.570609 0.312739 0.296645 1.007519 -0.432437 -0.517478 -0.345232 -0.00000 3.4810 1.5424 1.8158 4.2182 -67.5876 -63.6750 -70.1503 4.4895 -11.8725 4.3064 -0.4500 3.4626 -3.0127 4.4895 -11.8725 4.3064 62.1441 53.8103 -5.7532 -12.0231 -8.9205 -5.3921 -9.5947 2.3310 26.2403 7.7484 -1279.7862 -766.2732 -617.8598 20.2165 -169.7154 38.3755 68.2217 -31.0583 36.6293 -376.9453 -320.6906 -234.3542 -22.6817 10.9548 -1.1079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0358269 RMSD=1.375e-09 PG=C01[X(B1F3H14O7)] 0 0.647085471 1.2830267533 1.9796231466 0 1.1909089614 0.4151348836 2.0154973051 0 0.9314496016 1.7296154303 1.0967751396 0 1.1025309191 -1.4843900755 1.4542875813 0 2.9182819254 -0.2110818854 -0.7208250419 0 2.2100598087 -0.5966356075 -1.3080400566 0 -1.6510650528 0.3819997444 1.592334102 0 -0.3381169747 0.9727568302 1.8737562148 0 3.7696055393 -0.4140333372 -1.1207270663 0 -2.3785321862 0.4365963383 2.2172555499 0 1.8618104404 -0.9607359791 1.7555178451 0 2.410328371 -0.8323846447 0.9551820913 0 -0.5946246022 1.4712908033 -2.0797155585 0 -1.3080224252 1.0257172813 -1.5749926762 0 -1.0212724585 2.0255111646 -2.7405250915 0 1.4354275403 2.1489755088 -0.2842605974 0 0.7345471285 2.0547927607 -0.9604451997 0 2.1247086146 1.5023020315 -0.5291341069 0 0.7878744572 -1.0416413553 -2.044936669 0 0.3394133019 -0.2430491323 -2.3695053593 0 0.1950070126 -1.3778892034 -1.352873285 0 -1.8576332641 -0.6803942527 0.6020215686 0 -2.1982053894 -0.1006174216 -0.6629988836 0 -0.5920345115 -1.345151136 0.4047086132 0 -2.830360782 -1.5655828943 1.005408939 Gaussian 16 24-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=checkguess=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:.6471,1.283,1.9796;1.1909,.4151,2.0155;.9315,1.7296,1.0968;1.1025,-1.4844,1.4543;2.9183,-.2111,-.7208;2.2101,-.5966,-1.308;-1.6511,.382,1.5923;-.3381,.9728,1.8738;3.7696,-.414,-1.1207;-2.3785,.4366,2.2173;1.8618,-.9607,1.7555;2.4103,-.8324,.9552;-.5946,1.4713,-2.0797;-1.308,1.0257,-1.575;-1.0213,2.0255,-2.7405;1.4354,2.149,-.2843;.7345,2.0548,-.9604;2.1247,1.5023,-.5291;.7879,-1.0416,-2.0449;.3394,-.243,-2.3695;.195,-1.3779,-1.3529;-1.8576,-.6804,.602;-2.1982,-.1006,-.663;-.592,-1.3452,.4047;-2.8304,-1.5656,1.0054; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #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/ CONF18 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 51 827.0482164052 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) -0.0275168336 0.000000 1.024825 0.000000 1.029429 1.624570 0.000000 2.853420 1.982665 3.238351 0.000000 3.831855 3.295971 3.319259 3.106345 0.000000 4.096919 3.620532 3.581819 3.105669 0.997523 0.000000 2.498667 2.873496 2.954831 3.329378 5.155714 4.927290 0.000000 1.038316 1.633693 1.669830 2.879061 4.328679 4.368069 1.466978 0.000000 4.716176 4.144044 4.191381 3.858711 0.962218 1.581333 6.113758 5.269108 0.000000 3.150758 3.575203 3.726037 4.048470 6.091637 5.877963 0.960581 2.137464 7.047361 0.000000 2.561299 1.552649 2.921901 0.970288 2.794707 3.104712 3.764288 2.931221 3.494474 4.488457 0.000000 2.938277 2.041460 2.961583 1.544199 1.858234 2.284263 4.286678 3.414127 2.516357 5.112370 0.978715 0.000000 4.249179 4.590682 3.533515 4.909742 4.125224 3.569042 3.973232 3.993028 4.849805 4.766223 5.163123 4.852553 0.000000 4.064966 4.416909 3.556550 4.613886 4.485635 3.883323 3.250232 3.582930 5.297315 3.984244 5.008606 4.866257 0.980927 0.000000 5.061077 5.486967 4.315733 5.867402 4.960003 4.401043 4.676691 4.781902 5.614947 5.380185 6.119170 5.796698 0.962215 1.562139 0.000000 2.548827 2.890481 1.528763 4.041623 2.821226 3.030934 4.021225 3.030839 3.566101 4.871972 3.743368 3.372708 2.793569 3.233298 3.476184 0.000000 3.040933 3.428262 2.092048 4.300251 3.155995 3.054183 3.873766 3.217780 3.915657 4.733667 4.211958 3.848852 1.833013 2.368281 2.500489 0.978432 0.000000 2.919814 2.920456 2.029561 3.728155 1.897943 2.240428 4.473497 3.481352 2.593841 5.381223 3.369764 2.781283 3.130501 3.620027 3.880876 0.976349 1.556864 0.000000 4.649837 4.332639 4.191758 3.541131 2.642298 1.662425 4.604880 4.547726 3.184144 5.511588 3.950106 3.417142 2.868334 2.981208 3.628261 3.701262 3.281291 3.249066 0.000000 4.619360 4.515141 4.031999 4.092025 3.061002 2.179690 4.477596 4.465703 3.654436 5.374711 4.455175 3.961004 1.973668 2.225997 2.671233 3.357272 2.724272 3.101693 0.971706 0.000000 4.288401 3.943688 4.024886 2.952134 3.029381 2.161667 3.896080 4.027517 3.709537 4.760387 3.551668 3.245357 3.044609 2.843547 3.871440 3.888361 3.496914 3.563397 0.971342 1.530443 0.000000 3.467914 3.534361 3.719128 3.183605 4.977905 4.494605 1.466994 2.580532 5.891063 2.031744 3.904281 4.285244 3.662875 2.819979 4.381101 4.431149 4.079455 4.680035 3.759734 3.721325 2.919151 0.000000 4.122330 4.350453 4.030049 4.158436 5.118006 4.482735 2.370403 3.323731 5.993539 2.935470 4.803411 4.938884 2.655081 1.700820 3.197141 4.290385 3.651754 4.612467 3.422273 3.061366 2.799074 1.432623 0.000000 3.305010 2.978613 3.500593 1.998138 3.856846 3.368311 2.348414 2.755952 4.713580 3.106690 2.827334 3.095179 3.755624 3.170627 4.630130 4.098073 3.896547 4.044842 2.827902 3.127057 1.926032 1.443113 2.295354 0.000000 4.599598 4.595012 5.001789 3.959258 6.153166 5.629986 2.351233 3.661758 7.028946 2.383578 4.790091 5.291968 4.872280 3.961164 5.495524 5.801564 5.447960 6.026562 4.761381 4.815248 3.840517 1.375674 2.308534 2.327990 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:.5065,-1.7541,1.5546;.7985,-2.1044,.6369;1.1013,-.9298,1.7175;.3982,-1.8927,-1.2934;2.9512,-.1609,-.929;2.3407,.5305,-1.3091;-1.7692,-.8723,1.0188;-.4658,-1.4189,1.4118;3.8006,-.074,-1.3726;-2.5944,-1.2335,1.3524;1.1612,-2.306,-.8593;1.9065,-1.6944,-1.028;.4012,2.4556,.9865;-.5013,2.1133,.8117;.2996,3.3013,1.4341;2.0199,.292,1.6953;1.5088,1.1169,1.5705;2.5717,.2016,.895;1.0838,1.5629,-1.6525;.9366,2.1434,-.8873;.2739,1.0287,-1.7;-1.9715,-.0727,-.1944;-1.8352,1.319,.1172;-.8953,-.3815,-1.105;-3.1977,-.3221,-.7658; 0.8371209 0.5595034 0.4959662 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= 4.30D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.041334840928 -860.079513347344 -0.038178506416 -860.079710238568 -0.000196891224 -860.079987021743 -0.000276783175 -860.080002661565 -0.000015639822 -860.080003961373 -0.000001299808 -860.080004057895 -0.000000096522 -860.080004071738 -0.000000013843 -860.080004071794 -0.000000000056 -860.080004071900 -0.000000000106 -860.080004072 10 8.572715702363e+02 -3.694261023115e+03 1.149888749235e+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. PT1503.300S Mon Apr 24 21:17:54 2023 -24.65021 -24.64465 -24.63052 -19.19056 -19.16429 -19.15792 -19.15223 -19.14977 -19.14083 -19.13761 -6.84977 -1.19619 -1.15583 -1.15027 -1.09805 -1.05502 -1.04907 -1.03996 -1.03417 -1.02435 -1.02017 -0.59768 -0.58831 -0.58583 -0.57772 -0.57464 -0.55937 -0.55869 -0.54722 -0.52411 -0.50451 -0.49690 -0.46328 -0.45715 -0.44270 -0.43217 -0.42503 -0.42253 -0.41463 -0.41132 -0.39646 -0.39150 -0.39001 -0.36941 -0.36309 -0.35959 -0.35666 -0.34931 -0.34850 -0.33807 -0.33475 -0.02163 0.00539 0.00751 0.03357 0.04247 0.06465 0.06884 0.06976 0.09158 0.09543 0.10472 0.11361 0.12040 0.12715 0.13516 0.14142 0.14858 0.14999 0.15496 0.15996 0.17639 0.18202 0.18461 0.19136 0.20186 0.20516 0.20856 0.21121 0.21451 0.22177 0.22652 0.22818 0.23358 0.24118 0.24394 0.25105 0.25571 0.26063 0.27171 0.27415 0.28174 0.29456 0.30065 0.30299 0.31093 0.31674 0.32199 0.32367 0.33426 0.34260 0.36276 0.37564 0.38424 0.38820 0.39525 0.40625 0.41626 0.41984 0.43465 0.44259 0.45431 0.47059 0.47220 0.48103 0.49425 0.49577 0.50280 0.50650 0.51295 0.51690 0.52539 0.54548 0.55358 0.55798 0.56883 0.57025 0.58648 0.59018 0.60428 0.61397 0.62053 0.63357 0.64377 0.64871 0.66252 0.66315 0.66892 0.68589 0.69656 0.70664 0.73155 0.73599 0.74809 0.76310 0.77690 0.79280 0.81066 0.81295 0.83197 0.84277 0.85380 0.86084 0.87019 0.87972 0.89001 0.90246 0.91402 0.91858 0.92790 0.92981 0.94154 0.94581 0.95257 0.95504 0.96222 0.97901 0.98858 0.99103 1.00381 1.00748 1.01411 1.02794 1.03892 1.04535 1.04803 1.06244 1.07487 1.07789 1.08847 1.09802 1.10190 1.11245 1.13058 1.13508 1.14084 1.14937 1.15257 1.17224 1.18983 1.19998 1.21205 1.21340 1.23340 1.24298 1.24796 1.26411 1.27478 1.28197 1.30237 1.31077 1.31423 1.31808 1.33059 1.33733 1.34307 1.34752 1.35724 1.36086 1.36733 1.37164 1.37537 1.38519 1.40253 1.40493 1.42360 1.42595 1.44255 1.45320 1.45738 1.46904 1.48706 1.49706 1.50467 1.50800 1.51669 1.53109 1.53549 1.55924 1.57874 1.59233 1.60400 1.60954 1.61985 1.63564 1.65268 1.66700 1.67101 1.68071 1.70723 1.72185 1.72604 1.74176 1.76726 1.79497 1.80305 1.81932 1.83802 1.85759 1.86987 1.88985 1.89457 1.92620 1.95625 1.96825 1.98119 2.02124 2.04064 2.06865 2.08518 2.09018 2.13457 2.13817 2.14789 2.18176 2.20499 2.23356 2.24143 2.26686 2.29928 2.32212 2.36193 2.43494 2.49633 2.58236 2.61253 2.63494 2.65993 2.69085 2.69494 2.72495 2.73816 2.73983 2.76800 2.77657 2.82180 2.85388 2.86204 2.87806 2.95416 2.97389 2.98694 3.01786 3.03954 3.04386 3.10981 3.14049 3.15899 3.17271 3.19601 3.22433 3.25043 3.25546 3.26225 3.28037 3.29918 3.33006 3.34287 3.35060 3.36880 3.38420 3.38952 3.40530 3.41419 3.41967 3.42519 3.44544 3.44721 3.45266 3.46434 3.47930 3.48656 3.49633 3.52388 3.53037 3.54796 3.55935 3.56569 3.59291 3.63548 3.68784 3.77209 3.80366 3.84418 3.87610 3.88256 3.90382 3.91232 4.01376 4.02739 4.03377 4.04073 4.07717 4.08695 4.11261 4.14812 4.15089 4.17920 4.19345 4.20464 4.21759 4.26104 4.28164 4.28988 4.30682 4.31524 4.33346 4.35008 4.36462 4.36771 4.61219 4.62033 4.62560 4.63101 4.66649 4.67279 4.68442 4.69624 4.69851 4.70772 4.72063 4.72405 4.75166 4.75962 4.78377 4.80155 4.81110 4.82545 4.84010 4.85024 4.86246 4.87991 4.90742 4.92950 4.94028 4.97117 4.98971 4.99779 5.01894 5.03826 5.06153 5.06276 5.07193 5.08634 5.10860 5.11478 5.13572 5.14711 5.15038 5.17001 5.19808 5.20823 5.22055 5.22670 5.23495 5.25904 5.27312 5.28502 5.28803 5.30713 5.31940 5.33425 5.34486 5.35402 5.36431 5.37065 5.39632 5.40297 5.41607 5.42679 5.43682 5.44740 5.45593 5.47489 5.49620 5.50719 5.52379 5.55651 5.56333 5.57171 5.57645 5.58734 5.58980 5.59915 5.60768 5.63052 5.67190 5.70614 5.73084 5.73834 5.74578 5.75148 5.75740 5.79681 5.81572 5.82542 5.89194 5.90424 5.92185 6.07205 6.41399 6.47622 6.49681 6.52827 6.53900 6.61091 6.65771 6.66327 6.66616 6.66902 6.68463 6.69966 6.72438 6.73514 6.74233 6.76635 6.79525 6.87407 6.88458 6.90412 6.93430 6.95031 6.96415 6.96843 6.98052 6.98609 6.99738 7.02791 7.03421 7.06656 7.07916 7.11235 7.12595 7.14104 7.18196 7.22535 7.34065 7.38408 7.39770 7.44185 7.47210 7.68466 8.01789 8.07423 14.33330 14.34019 14.36584 14.37047 14.38045 14.38752 14.38931 14.39686 14.40022 14.41287 14.41873 14.43135 14.43437 14.43839 14.44429 14.45538 14.46125 14.46948 14.48205 14.49000 14.55421 14.64594 14.65047 14.66530 14.67081 14.67708 14.67823 14.82645 14.86670 14.97372 15.01426 15.03470 15.04133 15.05275 15.07901 16.00368 19.35440 19.35796 19.37090 19.37943 19.39686 19.39801 19.42357 19.44368 19.45383 19.47729 19.53021 19.57622 19.58357 19.63933 19.67252 49.99727 50.00549 50.01336 50.04126 50.05241 50.06582 50.16659 66.98227 67.06365 67.09145 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 -0.764191 0.484421 0.529019 0.286358 -0.735458 0.456113 -0.858646 0.604964 0.278102 0.227786 -0.613133 0.348163 -0.644305 0.352251 0.275664 -0.662417 0.360387 0.317100 -0.588944 0.292680 0.290912 1.063936 -0.500269 -0.393532 -0.406960 -0.00000 3.5781 1.3710 1.8198 4.2419 -67.1325 -62.9068 -69.3216 4.1199 -11.2919 3.9994 -0.6789 3.5468 -2.8679 4.1199 -11.2919 3.9994 61.6429 50.7226 -5.0840 -10.7331 -8.7537 -5.0085 -8.5594 2.2039 25.4038 7.4044 -1276.3155 -758.4875 -611.6066 16.7735 -164.3363 35.7195 66.6642 -27.8457 33.4054 -374.6099 -318.1574 -231.9195 -22.4299 10.4271 -0.5181 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0800041 RMSD=2.939e-09 Dipole=1.0309084,1.1188004,-0.686126 Quadrupole=1.188436,-4.4591757,3.2707398,-7.6680997,-3.4976479,-2.7479283 PG=C01 [X(B1F3H14O7)] 0 0.647085471 1.2830267533 1.9796231466 0 1.1909089614 0.4151348836 2.0154973051 0 0.9314496016 1.7296154303 1.0967751396 0 1.1025309191 -1.4843900755 1.4542875813 0 2.9182819254 -0.2110818854 -0.7208250419 0 2.2100598087 -0.5966356075 -1.3080400566 0 -1.6510650528 0.3819997444 1.592334102 0 -0.3381169747 0.9727568302 1.8737562148 0 3.7696055393 -0.4140333372 -1.1207270663 0 -2.3785321862 0.4365963383 2.2172555499 0 1.8618104404 -0.9607359791 1.7555178451 0 2.410328371 -0.8323846447 0.9551820913 0 -0.5946246022 1.4712908033 -2.0797155585 0 -1.3080224252 1.0257172813 -1.5749926762 0 -1.0212724585 2.0255111646 -2.7405250915 0 1.4354275403 2.1489755088 -0.2842605974 0 0.7345471285 2.0547927607 -0.9604451997 0 2.1247086146 1.5023020315 -0.5291341069 0 0.7878744572 -1.0416413553 -2.044936669 0 0.3394133019 -0.2430491323 -2.3695053593 0 0.1950070126 -1.3778892034 -1.352873285 0 -1.8576332641 -0.6803942527 0.6020215686 0 -2.1982053894 -0.1006174216 -0.6629988836 0 -0.5920345115 -1.345151136 0.4047086132 0 -2.830360782 -1.5655828943 1.005408939