Gaussian 16 GINC-CIBELES2-143 LAMSABHI Optimization 9Agua-BF3 CONF59 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8532,-1.705,-.1401;2.1855,-1.9808,-.314;.0295,-2.7785,-.4147;.606,-1.2391,1.1646;.5094,-.6012,-1.1356;-.3318,-.0159,-1.0097;1.2968,-.0238,-1.4104;-2.6814,1.7741,2.0598;2.3386,3.5172,.4238;-2.0778,-2.3626,-.8915;2.506,.897,-1.6802;2.4405,1.6187,-1.0178;-1.4973,.9024,-.9508;-1.1892,1.7526,-1.3452;3.2785,.3706,-1.4562;-1.7389,1.107,-.0213;1.7964,2.8069,.0741;1.3919,2.333,.8643;-1.9726,1.2335,1.705;-2.2113,.2735,1.8879;-2.8601,-1.8338,-.7015;-2.7006,-.9884,-1.1361;-.271,3.1448,-1.7875;.4474,3.1885,-1.1305;.165,3.0404,-2.6359;-2.517,-1.2775,1.944;-2.7494,-1.5427,1.0252;-1.6915,-1.7353,2.1273;.7587,1.5179,2.0546;-.2175,1.542,2.0492;.967,.5813,1.9496; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212031/Gau-12721.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212031/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF59/ #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 9Agua-BF3 CONF59 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 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 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 -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 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 30 26 22 27 24 25 27 28 30 31 1.3717 1.3806 1.4072 1.5257 1.0324 1.0144 1.485 1.5437 0.9595 0.9596 0.9632 0.9818 0.9612 1.7374 0.9866 0.9819 1.7254 1.7467 1.0063 1.8484 1.5755 1.006 1.815 1.5818 0.9638 1.7545 0.9745 0.9596 0.9842 0.9616 0.9765 0.9652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 13 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 19 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 14 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 30 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 23 12 18 24 18 24 24 16 20 30 20 30 30 22 27 27 24 25 25 27 28 28 30 31 31 29 113.4489 110.7768 106.3547 109.6983 107.3575 109.015 120.9375 114.4346 110.0546 105.5617 105.1927 107.3988 162.0724 105.7814 111.0694 106.0079 164.5837 121.7233 106.8234 119.8101 108.691 90.125 108.3973 120.3422 107.1681 123.2642 98.1821 94.0335 110.9266 104.9592 103.5345 106.7242 104.8136 112.3756 105.4244 106.0643 107.9178 104.6196 112.6395 109.4567 103.8389 164.4819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 13 17 19 17 21 5 5 13 17 19 17 21 6 7 16 18 20 24 27 6 7 16 18 20 24 27 13 11 19 29 26 23 26 13 11 19 29 26 23 26 9 2 1 1 1 3 1 9 2 1 1 1 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.2263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.5586 169.6168 176.8386 173.1461 165.7429 169.788 174.4509 185.8065 180.4445 180.0369 185.8512 182.6619 173.7334 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 D50 D51 D52 D53 D54 D55 D56 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 11 11 11 6 16 6 6 6 14 14 14 13 13 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 30 30 8 16 20 10 10 22 22 18 31 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 13 13 13 13 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 17 17 17 14 14 19 19 19 19 19 19 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 30 30 30 26 26 26 26 30 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 9 18 24 23 23 8 20 30 8 20 30 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 29 29 29 20 28 20 28 19 19 -160.5498 -25.1967 77.6995 -146.9474 -41.0674 94.2857 -91.0003 21.501 46.5409 159.0421 148.0386 33.728 10.3421 -103.9685 -33.4195 -145.28 -164.2588 71.107 -38.3996 -41.6923 76.3246 -179.2839 -63.9642 47.329 67.5874 -177.093 -65.7997 -15.8617 98.1162 -154.065 90.7117 79.1877 -36.0356 -29.2657 -144.489 119.1535 -126.553 -107.9612 6.3323 -12.1635 102.13 105.4167 -144.4425 -18.6841 91.4568 -114.066 -3.9251 -172.8003 -42.1145 58.2386 110.4528 -0.5392 1.6898 -109.3022 81.2556 -37.067 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1098.7537862136 31 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= 394 RedAO= T EigKep= 1.43D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 34 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00135 0.00301 0.00394 0.00436 0.00499 0.00658 0.00692 0.00852 0.00965 0.01224 0.01355 0.01509 0.01977 0.02132 0.02449 0.02557 0.02758 0.03015 0.03110 0.03292 0.03825 0.04012 0.04257 0.04736 0.04857 0.05170 0.05387 0.05563 0.05677 0.05909 0.06174 0.06418 0.06623 0.06887 0.07139 0.07383 0.07477 0.07731 0.08019 0.08522 0.08866 0.09265 0.09497 0.09955 0.10694 0.10896 0.11063 0.11798 0.11846 0.12512 0.12938 0.13367 0.14298 0.15479 0.15868 0.16023 0.18283 0.19708 0.22319 0.25002 0.25355 0.29892 0.37001 0.40991 0.43703 0.44235 0.45999 0.46362 0.47509 0.48945 0.49516 0.49831 0.50287 0.51029 0.52006 0.53765 0.54748 0.55047 0.55210 0.55393 0.55606 0.55660 0.56409 0.59086 0.70408 1.52195 -3.02294342e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D50 D51 D52 D53 D54 D55 D56 2.59878 2.62159 2.69468 2.88802 1.92814 1.90978 2.91306 2.97192 1.81780 1.81860 1.82928 1.85426 1.82083 3.36829 1.85825 1.85588 3.33903 3.37374 1.89712 3.47760 3.05346 1.89879 3.46751 3.06498 1.83014 3.41243 1.84782 1.81720 1.85842 1.82742 1.84760 1.83370 2.00020 1.93875 1.85510 1.90811 1.87593 1.88040 2.07002 1.98100 1.93607 1.90214 1.90571 1.87947 2.77617 1.83215 1.99177 1.85012 2.83641 2.17004 1.86654 2.10591 1.81321 1.61406 1.85522 2.18503 1.87930 2.19379 1.71409 1.55331 1.86578 1.83552 1.76937 1.87872 1.90708 2.15924 1.86374 1.83668 1.86435 1.81620 2.02790 1.99816 1.81520 2.84024 3.14704 3.11396 2.92060 3.04010 2.93719 2.90581 2.91104 3.04742 3.20223 3.15011 3.16240 3.22943 3.06160 2.97659 -2.80034 -0.48069 1.33353 -2.63000 -0.72097 1.59868 -1.69637 0.33795 0.65838 2.69270 2.65948 0.63888 0.28956 -1.73104 -0.38898 -2.45421 -3.06178 1.08909 -0.78643 -0.79348 1.32041 -3.12242 -1.06201 0.80005 1.17851 -3.04427 -1.18220 -0.11628 2.09930 -2.59264 1.36559 1.34269 -0.98226 -0.47989 -2.80484 1.89292 -2.30047 -2.06772 0.02207 -0.40106 1.68873 1.82145 -2.57417 -0.44890 1.43866 -2.00648 -0.11892 3.14067 -0.80024 0.91502 2.10661 0.21096 0.21941 -1.67623 1.63295 -0.57972 -0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -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 -0.00001 -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 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00001 -0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 -0.00006 -0.00007 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00018 -0.00001 0.00002 0.00016 -0.00016 0.00002 -0.00006 -0.00008 0.00002 -0.00004 -0.00004 0.00000 0.00005 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00008 -0.00002 0.00007 -0.00001 0.00020 0.00011 -0.00003 -0.00002 0.00006 -0.00018 0.00006 -0.00009 0.00004 0.00010 0.00011 0.00005 -0.00005 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00006 0.00004 0.00009 -0.00004 -0.00002 0.00007 0.00001 0.00006 -0.00002 -0.00000 -0.00002 0.00003 0.00013 0.00005 -0.00008 0.00005 -0.00022 -0.00001 -0.00001 0.00006 0.00000 0.00008 -0.00001 -0.00005 0.00001 0.00003 -0.00004 0.00002 -0.00006 0.00004 -0.00003 0.00002 0.00005 -0.00000 0.00002 -0.00008 -0.00012 -0.00006 -0.00010 0.00003 -0.00004 -0.00010 -0.00009 -0.00024 -0.00078 -0.00077 0.00011 0.00008 0.00005 -0.00000 -0.00004 -0.00007 0.00098 0.00105 -0.00053 -0.00062 -0.00035 -0.00044 -0.00040 -0.00050 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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 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 30 26 22 27 24 25 27 28 30 31 1.3752 1.3873 1.426 1.5283 1.0203 1.0106 1.5415 1.5727 0.9619 0.9624 0.968 0.9812 0.9635 1.7824 0.9833 0.9821 1.7669 1.7853 1.0039 1.8403 1.6158 1.0048 1.8349 1.6219 0.9685 1.8058 0.9778 0.9616 0.9834 0.967 0.9777 0.9704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 13 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 19 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 14 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 30 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 23 12 18 24 18 24 24 16 20 30 20 30 30 22 27 27 24 25 25 27 28 28 30 31 31 29 114.6032 111.0821 106.2892 109.3269 107.4827 107.7388 118.6037 113.5031 110.9284 108.9846 109.1889 107.6858 159.0631 104.9742 114.12 106.0043 162.5145 124.3343 106.945 120.6599 103.8892 92.4791 106.2961 125.193 107.6757 125.6952 98.2104 88.998 106.9012 105.1676 101.3772 107.6426 109.2675 123.7152 106.7844 105.2338 106.8196 104.0608 116.19 114.4861 104.0031 162.734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 13 17 19 17 21 5 5 13 17 19 17 6 7 16 18 20 24 27 6 7 16 18 20 24 13 11 19 29 26 23 26 13 11 19 29 26 23 9 2 1 1 1 3 1 9 2 1 1 1 3 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 180.3122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.4169 167.338 174.1847 168.2887 166.4906 166.7904 174.6041 183.4745 180.4882 181.1923 185.0325 175.4168 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 D50 D51 D52 D53 D54 D55 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 11 11 11 6 16 6 6 6 14 14 14 13 13 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 30 30 8 16 20 10 10 22 22 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 13 13 13 13 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 17 17 17 14 14 19 19 19 19 19 19 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 30 30 30 26 26 26 26 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 9 18 24 23 23 8 20 30 8 20 30 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 29 29 29 20 28 20 28 19 -160.4477 -27.5413 76.4055 -150.6881 -41.3086 91.5978 -97.1946 19.3632 37.7224 154.2802 152.3771 36.6052 16.5904 -99.1815 -22.2868 -140.6157 -175.4269 62.4001 -45.0593 -45.4632 75.6538 -178.9014 -60.849 45.8395 67.5239 -174.4236 -67.7351 -6.6622 120.2808 -148.5476 78.2424 76.9307 -56.2793 -27.4956 -160.7056 108.4563 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6.210874 6.983665 0.000000 3.610130 4.939765 3.159215 3.151191 3.943529 3.460458 4.864986 3.533519 7.216301 2.210781 6.326853 6.421621 3.354615 4.322387 6.728435 3.027465 6.403951 5.671705 2.978607 2.106175 1.805781 2.293218 5.998986 6.151558 6.720167 0.983431 0.000000 3.055121 4.204818 2.970191 2.124508 3.812648 3.574724 4.597028 3.688610 6.662062 3.065610 5.908047 5.940231 3.879378 4.762093 6.138388 3.456822 5.927437 5.082523 3.000508 2.115050 3.056694 3.430459 6.220869 6.128734 6.990564 0.967027 1.537652 0.000000 3.803259 4.385920 4.904168 2.815464 3.681004 3.404231 3.629159 3.497968 3.086923 5.444561 3.998841 3.428662 3.641361 3.784510 4.322688 3.168923 2.616436 1.615823 2.783745 3.167981 5.429345 5.065143 4.166633 3.564007 4.993117 4.116995 4.588451 3.769269 0.000000 4.044378 4.876550 4.942218 3.004170 3.859256 3.350862 4.005886 2.520327 3.678798 5.129598 4.611409 4.089040 3.218436 3.452719 5.050482 2.537658 3.171660 2.227395 1.834927 2.334223 4.953051 4.582230 4.081572 3.667377 4.989991 3.529073 4.016501 3.394973 0.977709 0.000000 2.967248 3.537301 4.078640 1.897123 3.145225 3.055891 3.206281 3.856687 3.707327 4.856568 3.785220 3.427996 3.628719 3.955479 3.986123 3.268893 3.119849 2.202767 3.019077 3.105880 4.974218 4.734376 4.582238 4.039318 5.351139 3.674814 4.125641 3.142455 0.970353 1.535133 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9732,1.7142,-.1554;-.4877,2.9481,-.5198;-2.2165,1.7413,.4595;-1.0188,.8302,-1.2734;.0241,1.1412,.8509;.025,.1348,1.019;.9655,1.4873,.727;-.5934,-3.7091,-1.0237;4.0827,-.4443,-1.3177;-2.7526,.1805,1.6408;2.4225,2.0027,.4357;2.9021,1.3253,-.0877;.0929,-1.3576,1.3988;1.0273,-1.5098,1.665;2.3744,2.8042,-.0969;-.0787,-1.9704,.6508;3.3147,-.2713,-.7643;2.5045,-.5221,-1.3014;-.5246,-2.7594,-.8874;-1.4451,-2.3693,-.9872;-2.7776,-.7831,1.7303;-1.8878,-1.0339,2.0189;2.7939,-1.4997,1.6955;3.1287,-1.1,.8683;3.3132,-1.1271,2.414;-2.7997,-1.4782,-.9447;-2.9594,-1.2961,.0085;-2.5772,-.6131,-1.3151;1.1114,-.8352,-2.0579;.6298,-1.6331,-1.7625;.4518,-.1263,-1.9957; 0.5277022 0.4202220 0.3308890 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.32D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 2.20963921e+00 -1.11915544e+00 -1.47281420e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000494815 -0.000105093 -0.002321763 0.008142545 0.000187045 -0.002091494 -0.007912192 -0.004515494 -0.001507760 -0.003543541 0.005937546 0.006775915 -0.000872034 0.002478373 -0.001888501 0.002693551 -0.002608043 0.000252777 -0.002051485 -0.002231976 0.001528225 -0.002051587 0.001776767 0.001477722 0.001589087 0.002356225 0.001092284 0.004784778 -0.003186511 -0.001179087 -0.000460756 0.000409133 -0.002005514 0.000730006 0.001489533 0.000921399 -0.002708773 -0.001525580 -0.000731762 -0.000851867 0.000011246 0.000310283 0.002933455 -0.001212682 0.000193444 -0.000569912 0.001139546 0.000987119 -0.001014890 0.000340452 -0.002841063 0.000318967 0.000313466 0.001392011 0.001886951 0.001101267 -0.000907344 -0.000854195 -0.000264421 0.000839482 -0.002510785 0.000172480 0.002366107 0.001009728 0.003777940 -0.002345588 -0.002858551 -0.000321522 0.000337184 0.003048167 0.000284531 0.001757874 0.001436120 0.000927036 -0.003443466 -0.001220356 0.000637688 0.000917070 -0.000866295 -0.001257800 -0.000955511 0.003623637 -0.002193636 0.000853185 0.000720590 0.001855593 0.000170813 -0.002451900 -0.000409298 0.000409133 0.000376352 -0.005363809 -0.000363173 0.008142545 0.002381164 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99465896256 -1012.99465913420 -0.000000171641 -1012.99465913370 0.000000000499 -1012.99465913678 -0.000000003073 -1012.99465913684 -0.000000000064 -1012.99465914 5 1.009875789537e+03 -4.605573595507e+03 1.480658397018e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT28025.700S Thu Sep 29 23:41:50 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.984316 -0.370793 -0.363452 -0.421508 -0.980088 0.529452 0.555956 0.314685 0.310670 0.277057 -0.684228 0.409440 -0.835388 0.459366 0.294933 0.403727 -0.776029 0.410761 -0.801035 0.425434 -0.548888 0.293877 -0.610110 0.357575 0.259545 -0.621691 0.391493 0.274025 -0.553549 0.355433 0.259014 -0.00000 -24.66113 -24.65119 -24.64712 -19.18227 -19.16548 -19.16461 -19.15368 -19.15319 -19.14990 -19.14165 -19.13065 -19.12942 -6.87651 -1.21258 -1.16949 -1.16774 -1.08379 -1.06019 -1.05257 -1.04568 -1.04281 -1.03040 -1.02753 -1.02378 -1.01084 -0.60892 -0.60363 -0.58784 -0.57679 -0.57290 -0.56707 -0.55804 -0.55692 -0.54620 -0.54108 -0.53010 -0.51418 -0.50581 -0.46566 -0.46440 -0.45338 -0.43662 -0.43242 -0.42329 -0.42238 -0.41188 -0.40793 -0.40519 -0.39992 -0.39301 -0.38153 -0.37957 -0.37754 -0.36568 -0.35841 -0.35599 -0.35315 -0.34523 -0.34012 -0.33210 -0.31940 -0.02576 0.00299 0.01455 0.01983 0.03232 0.04250 0.05975 0.06565 0.07797 0.08913 0.09696 0.10191 0.10763 0.11442 0.11882 0.12161 0.12911 0.13860 0.13979 0.14904 0.15460 0.16171 0.16647 0.17056 0.17470 0.17879 0.18634 0.19280 0.19680 0.20240 0.20398 0.20805 0.21309 0.22086 0.22691 0.23054 0.23730 0.23926 0.24448 0.24914 0.25393 0.25502 0.25910 0.26059 0.26517 0.26826 0.27827 0.28149 0.28268 0.29093 0.29463 0.30538 0.30682 0.31598 0.32758 0.33195 0.33614 0.34968 0.35963 0.36384 0.37474 0.39005 0.39762 0.40683 0.40931 0.42223 0.43454 0.44258 0.46334 0.46843 0.47590 0.48660 0.49580 0.50806 0.52149 0.52457 0.52924 0.53210 0.54915 0.55147 0.56326 0.56761 0.57010 0.57408 0.58041 0.59427 0.59792 0.62255 0.63244 0.64113 0.64989 0.66295 0.66838 0.67945 0.71239 0.76367 0.91354 0.91613 0.93025 0.93693 0.94558 0.95121 0.96513 0.98150 0.99048 0.99170 1.00118 1.00219 1.01052 1.01519 1.02545 1.04081 1.04461 1.05433 1.05714 1.06223 1.07037 1.07888 1.08363 1.09204 1.10684 1.11416 1.13207 1.16828 1.17571 1.23240 1.23873 1.25071 1.26986 1.27680 1.28309 1.29876 1.30679 1.30940 1.31461 1.32361 1.33243 1.34069 1.34807 1.35210 1.36377 1.38298 1.39179 1.39503 1.40216 1.41679 1.42010 1.43316 1.44150 1.45017 1.46880 1.47420 1.48111 1.48929 1.49194 1.51714 1.51781 1.53173 1.53711 1.55290 1.55821 1.56187 1.56711 1.58990 1.60137 1.62586 1.64198 1.67010 1.67407 1.67728 1.69005 1.71294 1.71734 1.72133 1.75379 1.76865 1.79161 1.79529 1.81622 1.84819 1.89287 1.95193 1.98965 2.00389 2.00813 2.01865 2.04040 2.07808 2.08957 2.10822 2.13218 2.17019 2.20085 2.21292 2.21883 2.24523 2.26293 2.28709 2.32210 2.33022 2.34009 2.36949 2.37251 2.38860 2.40654 2.42795 2.45893 2.51212 2.52230 2.57058 2.59798 2.62980 2.63613 2.66050 2.66234 2.69087 2.71416 2.74251 2.76239 2.78189 2.80645 2.84021 2.87840 2.91484 3.04385 3.05404 3.07726 3.09401 3.10328 3.10851 3.12219 3.12942 3.13176 3.14363 3.15438 3.16284 3.16597 3.18486 3.18808 3.20437 3.20896 3.24848 3.26301 3.28982 3.29554 3.29849 3.31094 3.33129 3.34349 3.35753 3.44491 3.64451 3.65436 3.66904 3.68759 3.70038 3.71142 3.73288 3.75123 3.77697 3.77827 3.79835 3.80596 3.81580 3.83145 3.83550 3.86600 3.87287 3.88181 3.88613 3.89165 3.89780 3.90852 3.91937 3.93113 3.95938 3.96462 3.99007 4.07924 4.24847 4.26315 4.38465 4.63104 4.65446 4.95001 4.96910 4.98871 4.99362 4.99959 5.01664 5.04189 5.06499 5.08474 5.34796 5.35794 5.37432 5.37839 5.40366 5.43404 5.46715 5.47803 5.52886 5.61904 5.62169 5.63611 5.64794 5.65575 5.66006 5.66971 5.69311 5.77033 6.33024 6.33325 6.36145 6.40823 6.43066 6.43771 6.49329 6.62242 6.63807 14.55001 49.85181 49.85980 49.89170 49.89846 49.90765 49.91875 49.92771 49.94722 49.96227 66.83054 66.84570 66.84679 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.955075 -0.345889 -0.347564 -0.431605 -0.958186 0.514160 0.566176 0.323151 0.309074 0.273048 -0.667927 0.388690 -0.814990 0.449492 0.292154 0.394935 -0.742340 0.389616 -0.785328 0.396626 -0.554962 0.296542 -0.641411 0.368445 0.271438 -0.589681 0.364279 0.273130 -0.561716 0.354312 0.261254 -0.00000 2.70824508e+00 -9.28507755e-01 -1.31780334e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8837 -2.3600 -0.3350 7.2847 -76.4693 -81.0686 -83.0600 3.4905 0.0650 1.9015 3.7300 -0.8693 -2.8607 3.4905 0.0650 1.9015 117.1084 -44.6705 14.1285 13.4281 19.5861 -17.9493 24.0913 4.0724 -19.1808 -8.0863 -1814.0388 -1224.2917 -768.7007 -97.9491 -30.4648 108.4673 62.7683 73.3466 -16.8871 -609.1694 -418.2655 -373.4925 -13.6893 -29.7313 -32.6590 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9946591 9.132E-9 1.058E-5 1.4974919,-0.8888455,-0.6086464,2.5003907,-2.6595696,-0.1566451 C01 [X(B1F3H18O9)] 0.8334588 2.7320017 -0.2357904 0.000007338 0.000013977 0.000056590 -0.000002266 -0.000001128 -0.000001809 -0.000010702 -0.000006543 -0.000006208 0.000002173 -0.000015685 -0.000029150 -0.000006937 0.000017954 -0.000022986 -0.000001760 -0.000003728 0.000001617 -0.000007546 -0.000006384 0.000004956 0.000000931 -0.000001011 0.000000676 0.000002835 -0.000005036 0.000002972 -0.000002454 0.000003349 0.000003430 0.000016752 -0.000011067 0.000001897 -0.000010699 -0.000002003 0.000009892 0.000000833 0.000008255 0.000000743 0.000006556 -0.000009439 -0.000010544 0.000002674 0.000005935 -0.000002631 0.000000726 -0.000000288 0.000011860 -0.000001304 0.000005640 -0.000001402 0.000004578 -0.000002774 0.000003025 -0.000005701 0.000021501 -0.000015977 -0.000003617 -0.000026272 0.000001436 -0.000002767 -0.000000830 -0.000006281 0.000001841 0.000002738 -0.000001062 0.000010684 0.000001002 0.000002701 -0.000002173 -0.000003869 -0.000002088 -0.000000949 0.000002126 0.000001937 -0.000001915 0.000019575 -0.000003973 0.000003189 -0.000001266 0.000002695 -0.000001096 -0.000000346 -0.000002906 0.000005632 0.000015647 -0.000019110 0.000001191 -0.000017098 0.000014978 -0.000006047 -0.000002933 0.000004721 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7619,-1.7654,-.1242;2.0887,-2.1021,-.2561;-.1259,-2.7911,-.4149;.4881,-1.2601,1.1808;.5043,-.6382,-1.1235;-.3129,-.0425,-.9879;1.3249,-.0845,-1.3269;-2.7786,1.7739,2.1668;2.3387,3.6012,.4098;-2.0286,-2.3134,-.9351;2.6167,.7859,-1.5434;2.5648,1.5819,-.972;-1.5367,.8927,-.9236;-1.2385,1.7306,-1.3431;3.3894,.2793,-1.2701;-1.813,1.1299,-.0116;1.8431,2.8722,.0236;1.4109,2.3776,.7828;-2.0787,1.2633,1.7488;-2.2524,.2926,1.9416;-2.7986,-1.7627,-.733;-2.6071,-.9024,-1.1344;-.2759,3.1453,-1.7836;.514,3.1898,-1.209;.0214,3.3309,-2.6791;-2.3404,-1.3269,1.9576;-2.6445,-1.578,1.0567;-1.432,-1.656,1.9991;.6945,1.4545,1.8988;-.2774,1.5364,1.9674;.8426,.5019,1.7882; Gaussian 16 GINC-CIBELES2-143 LAMSABHI Optimization 9Agua-BF3 CONF59 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7619,-1.7654,-.1242;2.0887,-2.1021,-.256;-.1259,-2.7911,-.4149;.4881,-1.2601,1.1808;.5043,-.6382,-1.1235;-.3129,-.0425,-.9879;1.3249,-.0845,-1.3269;-2.7786,1.7739,2.1668;2.3387,3.6012,.4098;-2.0286,-2.3134,-.9351;2.6167,.7859,-1.5434;2.5648,1.5819,-.972;-1.5367,.8927,-.9236;-1.2385,1.7306,-1.3431;3.3894,.2793,-1.2701;-1.813,1.1299,-.0116;1.8431,2.8722,.0236;1.4109,2.3776,.7828;-2.0787,1.2633,1.7488;-2.2524,.2926,1.9416;-2.7986,-1.7627,-.733;-2.6071,-.9024,-1.1344;-.2759,3.1453,-1.7836;.514,3.1898,-1.209;.0214,3.3309,-2.6791;-2.3404,-1.3269,1.9576;-2.6445,-1.578,1.0567;-1.432,-1.656,1.9991;.6945,1.4545,1.8988;-.2774,1.5364,1.9674;.8426,.5019,1.7882; Optimization 9Agua-BF3 CONF59 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 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF59/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 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 30 26 22 27 24 25 27 28 30 31 1.3752 1.3873 1.426 1.5283 1.0203 1.0106 1.5415 1.5727 0.9619 0.9624 0.968 0.9812 0.9635 1.7824 0.9833 0.9821 1.7669 1.7853 1.0039 1.8403 1.6158 1.0048 1.8349 1.6219 0.9685 1.8058 0.9778 0.9616 0.9834 0.967 0.9777 0.9704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 7 7 12 11 6 6 14 13 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 19 1 1 1 1 1 1 5 5 5 11 11 11 12 13 13 13 14 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 30 3 4 5 4 5 5 6 7 7 12 15 15 17 14 16 16 23 12 18 24 18 24 24 16 20 30 20 30 30 22 27 27 24 25 25 27 28 28 30 31 31 29 114.6032 111.0821 106.2892 109.3269 107.4827 107.7388 118.6037 113.5031 110.9284 108.9846 109.1889 107.6858 159.0631 104.9742 114.12 106.0043 162.5145 124.3343 106.945 120.6599 103.8892 92.4791 106.2961 125.193 107.6757 125.6952 98.2104 88.998 106.9012 105.1676 101.3772 107.6426 109.2675 123.7152 106.7844 105.2338 106.8196 104.0608 116.19 114.4861 104.0031 162.734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 13 17 19 17 21 5 5 13 17 19 17 21 6 7 16 18 20 24 27 6 7 16 18 20 24 27 13 11 19 29 26 23 26 13 11 19 29 26 23 26 9 2 1 1 1 3 1 9 2 1 1 1 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.3122 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.4169 167.338 174.1847 168.2887 166.4906 166.7904 174.6041 183.4745 180.4882 181.1923 185.0325 175.4168 170.546 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 D50 D51 D52 D53 D54 D55 D56 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 15 11 11 11 6 16 6 6 6 14 14 14 13 13 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 30 30 8 16 20 10 10 22 22 18 31 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 12 12 12 13 13 13 13 13 13 13 13 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 12 12 17 17 17 14 14 19 19 19 19 19 19 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 30 30 30 26 26 26 26 30 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 17 17 9 18 24 23 23 8 20 30 8 20 30 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 29 29 29 20 28 20 28 19 19 -160.4477 -27.5413 76.4055 -150.6881 -41.3086 91.5978 -97.1946 19.3632 37.7224 154.2802 152.3771 36.6052 16.5904 -99.1815 -22.2868 -140.6157 -175.4269 62.4001 -45.0593 -45.4632 75.6538 -178.9014 -60.849 45.8395 67.5239 -174.4236 -67.7351 -6.6622 120.2808 -148.5476 78.2424 76.9307 -56.2793 -27.4956 -160.7056 108.4563 -131.8074 -118.4717 1.2646 -22.979 96.7573 104.3614 -147.4893 -25.7202 82.4291 -114.9629 -6.8137 179.9472 -45.8503 52.427 120.6997 12.0872 12.5714 -96.0411 93.5611 -33.2156 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00046 0.00056 0.00144 0.00183 0.00208 0.00271 0.00333 0.00364 0.00430 0.00477 0.00500 0.00550 0.00628 0.00708 0.00765 0.00900 0.01019 0.01119 0.01140 0.01187 0.01242 0.01288 0.01328 0.01432 0.01509 0.01553 0.01718 0.01782 0.01852 0.01900 0.01995 0.02246 0.02418 0.02439 0.02599 0.02782 0.02804 0.02938 0.03025 0.03065 0.03298 0.03953 0.04174 0.04443 0.04647 0.05209 0.05336 0.05568 0.06024 0.06719 0.07127 0.07548 0.08124 0.08974 0.09364 0.10041 0.10891 0.13183 0.13311 0.18931 0.20632 0.26724 0.30516 0.31708 0.34538 0.36857 0.38355 0.39282 0.39780 0.41797 0.44682 0.45304 0.45760 0.46979 0.47754 0.48381 0.50193 0.50768 0.51525 0.52033 0.53479 0.53917 0.54053 0.54176 0.61315 0.88108 Angle between quadratic step and forces= 80.13 degrees. 1 2 0.00072748 0.00000067 0.00000049 0.00000014 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 R28 R29 R30 R31 R32 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 D50 D51 D52 D53 D54 D55 D56 2.59878 2.62159 2.69468 2.88802 1.92814 1.90978 2.91306 2.97192 1.81780 1.81860 1.82928 1.85426 1.82083 3.36829 1.85825 1.85588 3.33903 3.37374 1.89712 3.47760 3.05346 1.89879 3.46751 3.06498 1.83014 3.41243 1.84782 1.81720 1.85842 1.82742 1.84760 1.83370 2.00020 1.93875 1.85510 1.90811 1.87593 1.88040 2.07002 1.98100 1.93607 1.90214 1.90571 1.87947 2.77617 1.83215 1.99177 1.85012 2.83641 2.17004 1.86654 2.10591 1.81321 1.61406 1.85522 2.18503 1.87930 2.19379 1.71409 1.55331 1.86578 1.83552 1.76937 1.87872 1.90708 2.15924 1.86374 1.83668 1.86435 1.81620 2.02790 1.99816 1.81520 2.84024 3.14704 3.11396 2.92060 3.04010 2.93719 2.90581 2.91104 3.04742 3.20223 3.15011 3.16240 3.22943 3.06160 2.97659 -2.80034 -0.48069 1.33353 -2.63000 -0.72097 1.59868 -1.69637 0.33795 0.65838 2.69270 2.65948 0.63888 0.28956 -1.73104 -0.38898 -2.45421 -3.06178 1.08909 -0.78643 -0.79348 1.32041 -3.12242 -1.06201 0.80005 1.17851 -3.04427 -1.18220 -0.11628 2.09930 -2.59264 1.36559 1.34269 -0.98226 -0.47989 -2.80484 1.89292 -2.30047 -2.06772 0.02207 -0.40106 1.68873 1.82145 -2.57417 -0.44890 1.43866 -2.00648 -0.11892 3.14067 -0.80024 0.91502 2.10661 0.21096 0.21941 -1.67623 1.63295 -0.57972 -0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -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 -0.00001 -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 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00008 -0.00016 0.00017 0.00000 -0.00009 -0.00003 0.00044 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00028 -0.00002 0.00004 -0.00008 -0.00047 0.00000 -0.00005 -0.00017 0.00013 -0.00006 -0.00075 0.00002 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00007 0.00001 -0.00000 -0.00013 0.00004 -0.00014 0.00000 -0.00002 -0.00006 0.00102 0.00003 0.00063 0.00017 0.00008 0.00000 -0.00007 -0.00027 -0.00001 0.00031 -0.00044 0.00032 0.00003 0.00028 0.00003 -0.00002 -0.00007 0.00002 -0.00030 -0.00004 -0.00036 -0.00032 0.00005 0.00075 0.00011 0.00007 0.00013 0.00001 0.00027 0.00034 -0.00003 -0.00002 0.00004 0.00061 0.00008 -0.00006 0.00004 -0.00010 0.00003 0.00012 0.00012 0.00034 -0.00005 -0.00012 -0.00030 -0.00024 -0.00039 -0.00059 -0.00034 -0.00053 -0.00028 -0.00048 -0.00027 0.00034 -0.00053 0.00009 0.00050 0.00034 0.00069 0.00053 0.00009 -0.00112 -0.00073 -0.00010 -0.00017 -0.00365 -0.00348 0.00003 0.00004 -0.00024 -0.00037 -0.00036 -0.00064 0.00416 0.00510 -0.00090 -0.00216 -0.00114 -0.00240 -0.00077 -0.00203 0.00035 0.00078 -0.00031 0.00012 -0.00009 0.00035 -0.00014 -0.00006 -0.00047 -0.00039 -0.00048 -0.00040 0.00275 0.00314 0.00306 0.00027 0.00013 0.00051 0.00037 -0.00275 -0.00335 -0.00007 0.00008 -0.00016 0.00017 0.00000 -0.00009 -0.00003 0.00044 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00028 -0.00002 0.00004 -0.00008 -0.00047 0.00000 -0.00005 -0.00017 0.00013 -0.00006 -0.00075 0.00002 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00007 0.00001 -0.00000 -0.00013 0.00004 -0.00014 0.00000 -0.00002 -0.00006 0.00102 0.00003 0.00063 0.00017 0.00008 0.00000 -0.00007 -0.00027 -0.00001 0.00031 -0.00044 0.00032 0.00003 0.00028 0.00003 -0.00002 -0.00007 0.00002 -0.00030 -0.00004 -0.00036 -0.00032 0.00005 0.00075 0.00011 0.00007 0.00013 0.00001 0.00027 0.00034 -0.00003 -0.00002 0.00004 0.00061 0.00008 -0.00006 0.00004 -0.00010 0.00003 0.00012 0.00012 0.00034 -0.00005 -0.00012 -0.00030 -0.00024 -0.00039 -0.00058 -0.00034 -0.00053 -0.00028 -0.00048 -0.00028 0.00034 -0.00053 0.00009 0.00050 0.00034 0.00069 0.00053 0.00009 -0.00112 -0.00073 -0.00010 -0.00017 -0.00365 -0.00348 0.00003 0.00004 -0.00024 -0.00037 -0.00036 -0.00064 0.00416 0.00510 -0.00090 -0.00216 -0.00114 -0.00240 -0.00077 -0.00203 0.00035 0.00078 -0.00031 0.00012 -0.00009 0.00035 -0.00014 -0.00006 -0.00047 -0.00039 -0.00048 -0.00040 0.00275 0.00314 0.00306 0.00027 0.00013 0.00051 0.00037 -0.00275 -0.00335 2.59871 2.62167 2.69452 2.88819 1.92814 1.90968 2.91303 2.97236 1.81780 1.81860 1.82928 1.85428 1.82080 3.36802 1.85823 1.85592 3.33895 3.37327 1.89712 3.47754 3.05329 1.89891 3.46745 3.06422 1.83016 3.41239 1.84780 1.81719 1.85842 1.82742 1.84761 1.83369 2.00021 1.93882 1.85511 1.90811 1.87580 1.88044 2.06988 1.98100 1.93604 1.90208 1.90673 1.87950 2.77681 1.83232 1.99185 1.85013 2.83634 2.16978 1.86653 2.10622 1.81277 1.61439 1.85525 2.18531 1.87932 2.19377 1.71402 1.55333 1.86548 1.83548 1.76901 1.87840 1.90713 2.15999 1.86385 1.83674 1.86448 1.81621 2.02817 1.99850 1.81516 2.84022 3.14708 3.11457 2.92068 3.04004 2.93724 2.90571 2.91107 3.04754 3.20235 3.15046 3.16235 3.22930 3.06130 2.97635 -2.80073 -0.48127 1.33319 -2.63053 -0.72125 1.59821 -1.69664 0.33829 0.65785 2.69279 2.65998 0.63922 0.29025 -1.73051 -0.38889 -2.45532 -3.06251 1.08899 -0.78660 -0.79714 1.31693 -3.12239 -1.06198 0.79981 1.17815 -3.04463 -1.18284 -0.11212 2.10440 -2.59355 1.36343 1.34155 -0.98466 -0.48066 -2.80687 1.89327 -2.29969 -2.06803 0.02220 -0.40115 1.68908 1.82131 -2.57423 -0.44937 1.43827 -2.00697 -0.11932 -3.13977 -0.79710 0.91809 2.10688 0.21110 0.21993 -1.67586 1.63020 -0.58307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000005 0.004357 0.000728 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.135718e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1102.0798277506 31 31 31 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) -0.0350779362 0.000000 1.375216 0.000000 1.387286 2.324725 0.000000 1.425965 2.309841 2.295071 0.000000 1.528273 2.325044 2.352455 2.386827 0.000000 2.206751 3.247363 2.813916 2.612991 1.020329 0.000000 2.142156 2.408430 3.203402 2.893190 1.010610 1.673040 0.000000 5.505471 6.677108 5.877163 4.566029 5.236548 4.396697 5.700684 0.000000 5.618925 5.747472 6.900397 5.258439 4.867097 4.718139 4.198610 5.710697 0.000000 2.957121 4.178269 2.029543 3.452641 3.042582 2.846689 4.045663 5.185633 7.474272 0.000000 3.458869 3.205674 4.646495 4.017231 2.582004 3.094745 1.572673 6.621991 3.437778 5.617355 0.000000 3.895346 3.782959 5.164561 4.125988 3.032719 3.304516 2.107162 6.200007 2.457264 6.022778 0.981230 0.000000 3.603891 4.749498 3.977353 3.628086 2.559124 1.541522 3.050604 3.445200 4.912441 3.243685 4.200739 4.159222 0.000000 4.208244 5.190493 4.748147 4.277340 2.949001 2.031403 3.140989 3.833177 4.400874 4.140647 3.974307 3.824201 0.983345 0.000000 3.521071 2.896720 4.745076 4.098046 3.031064 3.726984 2.097104 7.217345 3.867986 6.015751 0.963542 1.570248 4.976219 4.850679 0.000000 3.876299 5.072368 4.287576 3.525495 3.119697 2.139651 3.612665 2.468234 4.849844 3.571589 4.699716 4.504618 0.982088 1.569708 5.419658 0.000000 4.764322 4.988213 6.011833 4.500116 3.928286 3.763907 3.291606 5.211451 0.962362 6.542186 2.721549 1.782424 4.029700 3.559111 3.284531 4.050162 0.000000 4.290525 4.648249 5.523714 3.773942 3.681178 3.458859 3.243478 4.453239 1.580235 6.065239 3.065747 2.245872 3.715485 3.457926 3.540042 3.546982 1.003912 0.000000 4.555190 5.719435 4.993270 3.643941 4.305519 3.508944 4.781281 0.961939 5.174149 4.472014 5.754413 5.391281 2.751921 3.237990 6.323131 1.785306 4.576609 3.788391 0.000000 4.193942 5.423079 4.425442 3.240428 4.226238 3.529377 4.860326 1.588045 5.862766 3.888090 6.008134 5.775574 3.013681 3.726373 6.492000 2.170089 5.206436 4.371532 1.004795 0.000000 3.612117 4.922211 2.881324 3.836383 3.510812 3.033593 4.491320 4.573485 7.514560 0.968015 6.039653 6.325251 2.946166 3.874176 6.538307 3.139923 6.603029 6.095839 3.979218 3.417036 0.000000 3.621557 4.925634 3.200243 3.881892 3.122639 2.454471 4.020811 4.253210 6.864969 1.538038 5.505116 5.739919 2.100636 2.974785 6.113397 2.453923 5.949219 5.529785 3.644500 3.319018 0.968468 0.000000 5.286424 5.954847 6.093998 5.364643 3.919133 3.285821 3.633625 4.873382 3.443065 5.795694 3.740593 3.342538 2.720934 1.766938 4.681095 3.092699 2.798350 3.165624 4.389814 5.091435 5.617512 4.715943 0.000000 5.078653 5.602861 6.067215 5.051079 3.828998 3.343706 3.375336 4.923548 2.473648 6.068410 3.211282 2.616749 3.092468 2.284395 4.091845 3.330438 1.840266 2.330498 4.379731 5.096430 5.977211 5.147146 0.977825 0.000000 5.748767 6.297787 6.528906 6.016139 4.290308 3.788324 3.897792 5.809187 3.870920 6.253180 3.808240 3.527332 3.384380 2.435782 4.758295 3.914728 3.291448 3.850232 5.319031 5.979399 6.138736 5.216872 0.961622 1.556894 0.000000 3.761643 5.011763 3.560408 2.933990 4.249632 3.799510 5.075938 3.138592 6.969593 3.072160 6.425987 6.411221 3.724748 4.632166 6.769643 3.192409 6.234917 5.401415 2.611684 1.621917 2.763878 3.132365 6.185413 6.210874 6.983665 0.000000 3.610130 4.939765 3.159215 3.151191 3.943529 3.460458 4.864986 3.533519 7.216301 2.210781 6.326853 6.421621 3.354615 4.322387 6.728435 3.027465 6.403951 5.671705 2.978607 2.106175 1.805781 2.293218 5.998986 6.151558 6.720167 0.983431 0.000000 3.055121 4.204818 2.970191 2.124508 3.812648 3.574724 4.597028 3.688610 6.662062 3.065610 5.908047 5.940231 3.879378 4.762093 6.138388 3.456822 5.927437 5.082523 3.000508 2.115050 3.056694 3.430459 6.220869 6.128734 6.990564 0.967027 1.537652 0.000000 3.803259 4.385920 4.904168 2.815464 3.681004 3.404231 3.629159 3.497968 3.086923 5.444561 3.998841 3.428662 3.641361 3.784510 4.322688 3.168923 2.616436 1.615823 2.783745 3.167981 5.429345 5.065143 4.166633 3.564007 4.993117 4.116995 4.588451 3.769269 0.000000 4.044378 4.876550 4.942218 3.004170 3.859256 3.350862 4.005886 2.520327 3.678798 5.129598 4.611409 4.089040 3.218436 3.452719 5.050482 2.537658 3.171660 2.227395 1.834927 2.334223 4.953051 4.582230 4.081572 3.667377 4.989991 3.529073 4.016501 3.394973 0.977709 0.000000 2.967248 3.537301 4.078640 1.897123 3.145225 3.055891 3.206281 3.856687 3.707327 4.856568 3.785220 3.427996 3.628719 3.955479 3.986123 3.268893 3.119849 2.202767 3.019077 3.105880 4.974218 4.734376 4.582238 4.039318 5.351139 3.674814 4.125641 3.142455 0.970353 1.535133 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9732,1.7142,-.1554;-.4877,2.9481,-.5198;-2.2165,1.7413,.4595;-1.0188,.8302,-1.2734;.0241,1.1412,.8509;.025,.1348,1.019;.9655,1.4873,.727;-.5934,-3.7091,-1.0237;4.0827,-.4443,-1.3177;-2.7526,.1805,1.6408;2.4225,2.0027,.4357;2.9021,1.3253,-.0877;.0929,-1.3576,1.3988;1.0273,-1.5098,1.665;2.3744,2.8042,-.0969;-.0787,-1.9704,.6508;3.3147,-.2713,-.7643;2.5045,-.5221,-1.3014;-.5246,-2.7594,-.8874;-1.4451,-2.3693,-.9872;-2.7776,-.7831,1.7303;-1.8878,-1.0339,2.0189;2.7939,-1.4997,1.6955;3.1287,-1.1,.8683;3.3132,-1.1271,2.414;-2.7997,-1.4782,-.9447;-2.9594,-1.2961,.0085;-2.5772,-.6131,-1.3151;1.1114,-.8352,-2.0579;.6298,-1.6331,-1.7625;.4518,-.1263,-1.9957; 0.5277022 0.4202220 0.3308890 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= 394 RedAO= T EigKep= 1.32D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99465913685 -1012.99465914 1 1.009875779843e+03 -4.605573612449e+03 1.480658423655e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.84% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.50D+01 1.05D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.60D+00 2.03D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.96D-02 1.99D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.47D-04 9.46D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.13D-07 3.07D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.76D-10 8.06D-07. 8 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.27D-13 2.36D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.23D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 545 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.752 1.181 93.822 -0.588 0.538 85.976 113.040 0.424 112.735 -0.770 0.124 105.194 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10191S Fri Sep 30 00:03:05 2022 -24.66113 -24.65119 -24.64712 -19.18226 -19.16548 -19.16461 -19.15368 -19.15319 -19.14990 -19.14165 -19.13065 -19.12942 -6.87651 -1.21258 -1.16949 -1.16774 -1.08379 -1.06019 -1.05257 -1.04568 -1.04281 -1.03040 -1.02753 -1.02378 -1.01084 -0.60892 -0.60363 -0.58784 -0.57679 -0.57290 -0.56707 -0.55804 -0.55692 -0.54620 -0.54108 -0.53010 -0.51418 -0.50581 -0.46566 -0.46440 -0.45338 -0.43662 -0.43242 -0.42329 -0.42238 -0.41188 -0.40793 -0.40519 -0.39992 -0.39301 -0.38153 -0.37957 -0.37754 -0.36568 -0.35841 -0.35599 -0.35315 -0.34523 -0.34012 -0.33210 -0.31940 -0.02576 0.00299 0.01455 0.01983 0.03232 0.04250 0.05975 0.06565 0.07797 0.08913 0.09696 0.10191 0.10763 0.11442 0.11882 0.12161 0.12911 0.13860 0.13979 0.14904 0.15460 0.16171 0.16647 0.17056 0.17470 0.17879 0.18634 0.19280 0.19680 0.20240 0.20398 0.20805 0.21309 0.22086 0.22691 0.23054 0.23730 0.23926 0.24448 0.24914 0.25393 0.25502 0.25910 0.26059 0.26517 0.26826 0.27827 0.28149 0.28268 0.29093 0.29463 0.30538 0.30682 0.31598 0.32758 0.33195 0.33614 0.34968 0.35963 0.36384 0.37474 0.39005 0.39762 0.40683 0.40931 0.42223 0.43454 0.44258 0.46334 0.46843 0.47590 0.48660 0.49580 0.50806 0.52149 0.52457 0.52924 0.53210 0.54915 0.55147 0.56326 0.56761 0.57010 0.57408 0.58041 0.59427 0.59792 0.62255 0.63244 0.64113 0.64989 0.66295 0.66838 0.67945 0.71239 0.76367 0.91354 0.91613 0.93025 0.93693 0.94558 0.95121 0.96513 0.98150 0.99048 0.99170 1.00118 1.00219 1.01052 1.01519 1.02545 1.04081 1.04461 1.05433 1.05714 1.06223 1.07037 1.07888 1.08363 1.09204 1.10684 1.11416 1.13207 1.16828 1.17571 1.23240 1.23873 1.25071 1.26986 1.27680 1.28309 1.29876 1.30679 1.30940 1.31461 1.32361 1.33243 1.34069 1.34807 1.35210 1.36377 1.38298 1.39179 1.39503 1.40216 1.41679 1.42010 1.43316 1.44150 1.45017 1.46880 1.47420 1.48111 1.48929 1.49194 1.51714 1.51781 1.53173 1.53711 1.55290 1.55821 1.56187 1.56711 1.58990 1.60137 1.62586 1.64198 1.67010 1.67407 1.67728 1.69005 1.71294 1.71734 1.72133 1.75379 1.76865 1.79161 1.79529 1.81622 1.84819 1.89287 1.95193 1.98965 2.00389 2.00813 2.01865 2.04040 2.07808 2.08957 2.10822 2.13218 2.17019 2.20085 2.21292 2.21883 2.24523 2.26293 2.28709 2.32210 2.33022 2.34009 2.36949 2.37251 2.38860 2.40654 2.42795 2.45893 2.51212 2.52230 2.57058 2.59798 2.62980 2.63613 2.66050 2.66234 2.69087 2.71416 2.74251 2.76239 2.78189 2.80645 2.84021 2.87840 2.91484 3.04385 3.05404 3.07726 3.09402 3.10328 3.10851 3.12220 3.12942 3.13176 3.14363 3.15438 3.16284 3.16597 3.18486 3.18808 3.20437 3.20896 3.24848 3.26301 3.28982 3.29554 3.29849 3.31094 3.33129 3.34349 3.35753 3.44491 3.64451 3.65436 3.66904 3.68759 3.70038 3.71142 3.73288 3.75123 3.77697 3.77827 3.79835 3.80596 3.81580 3.83145 3.83550 3.86600 3.87287 3.88181 3.88613 3.89165 3.89780 3.90852 3.91937 3.93113 3.95938 3.96463 3.99007 4.07924 4.24847 4.26315 4.38466 4.63104 4.65446 4.95001 4.96910 4.98871 4.99362 4.99959 5.01664 5.04189 5.06499 5.08474 5.34796 5.35794 5.37432 5.37839 5.40366 5.43404 5.46715 5.47803 5.52886 5.61904 5.62169 5.63611 5.64794 5.65575 5.66006 5.66971 5.69311 5.77033 6.33024 6.33325 6.36145 6.40823 6.43066 6.43771 6.49329 6.62242 6.63807 14.55001 49.85181 49.85980 49.89170 49.89846 49.90765 49.91875 49.92771 49.94722 49.96227 66.83054 66.84570 66.84679 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.955075 -0.345889 -0.347564 -0.431605 -0.958185 0.514160 0.566177 0.323151 0.309074 0.273048 -0.667926 0.388690 -0.814989 0.449492 0.292154 0.394934 -0.742340 0.389616 -0.785329 0.396627 -0.554963 0.296542 -0.641411 0.368445 0.271438 -0.589681 0.364279 0.273130 -0.561716 0.354312 0.261254 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.955075 -0.345889 -0.347564 -0.431605 0.122151 0.012917 0.029438 -0.043650 -0.065551 0.014627 -0.001528 0.047728 0.053851 0.00000 2.70824446e+00 -9.28506086e-01 -1.31777972e-01 9.97519718e+01 1.18068519e+00 9.38220223e+01 -5.87718563e-01 5.38411769e-01 8.59757944e+01 -4.7002 -0.0014 -0.0011 0.0006 2.7557 4.2045 41.3315 43.6624 46.7367 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 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.3276 43.6607 46.7285 58.1098 60.1197 70.8627 73.9954 81.8242 91.4732 97.5874 108.4862 118.2358 142.4329 155.3464 185.6096 194.5319 212.4601 227.9932 233.2379 240.8340 262.6292 265.4547 293.5868 321.7322 339.4114 344.7205 350.7805 356.6801 383.7220 401.0275 405.2456 409.0972 434.8875 461.1606 491.1913 496.0938 505.7935 510.9503 515.6033 536.4871 551.1944 590.5473 630.4289 645.2619 699.3975 733.7626 739.0788 750.8135 773.5883 822.2283 833.3727 885.4478 904.5196 983.8115 1035.0262 1080.9591 1099.2815 1114.3987 1156.1432 1339.5372 1635.3730 1646.6412 1653.4043 1660.4910 1669.2568 1710.4202 1713.4361 1733.8646 1784.7258 2751.3334 2953.2792 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9946591 8.542E-9 1.058E-5 0.2429278 0.267565 -1012.7270941 -1012.7261499 -1012.8052079 1.4974878,-0.8888564,-0.6086313,2.5003874,-2.659573,-0.1566413 C01 [X(B1F3H18O9)] 0.8334588 2.7320002 -0.2357929 1.8873322 -0.0670217 -0.0523264 0.033929 2.0160332 0.0016183 -0.0923416 -0.0342643 1.7495683 -1.0252861 0.2274243 0.0660951 0.1518227 -0.5807506 -0.0021797 0.0615935 0.0099849 -0.4462385 -0.8028378 -0.260876 -0.0693274 -0.2580716 -0.8518511 -0.0805175 -0.0898065 -0.0910461 -0.4619896 -0.5703967 0.0273153 0.1178885 0.0258819 -0.6959927 -0.2037115 0.1625066 -0.2124604 -0.9654094 -1.1879878 0.0896042 0.0592919 0.0670742 -1.1210363 0.2444343 0.1141654 0.2739601 -0.6964839 0.9378469 -0.4922162 -0.0316449 -0.4914786 0.6295416 0.0535374 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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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7619,-1.7654,-.1242;2.0887,-2.1021,-.256;-.1259,-2.7911,-.4149;.4881,-1.2601,1.1808;.5043,-.6382,-1.1235;-.3129,-.0425,-.9879;1.3249,-.0845,-1.3269;-2.7786,1.7739,2.1668;2.3387,3.6012,.4098;-2.0286,-2.3134,-.9351;2.6167,.7859,-1.5434;2.5648,1.5819,-.972;-1.5367,.8927,-.9236;-1.2385,1.7306,-1.3431;3.3894,.2793,-1.2701;-1.813,1.1299,-.0116;1.8431,2.8722,.0236;1.4109,2.3776,.7828;-2.0787,1.2633,1.7488;-2.2524,.2926,1.9416;-2.7986,-1.7627,-.733;-2.6071,-.9024,-1.1344;-.2759,3.1453,-1.7836;.514,3.1898,-1.209;.0214,3.3309,-2.6791;-2.3404,-1.3269,1.9576;-2.6445,-1.578,1.0567;-1.432,-1.656,1.9991;.6945,1.4545,1.8988;-.2774,1.5364,1.9674;.8426,.5019,1.7882; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF59 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 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1102.0798277506 31 31 31 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) -0.0350779362 0.000000 1.375216 0.000000 1.387286 2.324725 0.000000 1.425965 2.309841 2.295071 0.000000 1.528273 2.325044 2.352455 2.386827 0.000000 2.206751 3.247363 2.813916 2.612991 1.020329 0.000000 2.142156 2.408430 3.203402 2.893190 1.010610 1.673040 0.000000 5.505471 6.677108 5.877163 4.566029 5.236548 4.396697 5.700684 0.000000 5.618925 5.747472 6.900397 5.258439 4.867097 4.718139 4.198610 5.710697 0.000000 2.957121 4.178269 2.029543 3.452641 3.042582 2.846689 4.045663 5.185633 7.474272 0.000000 3.458869 3.205674 4.646495 4.017231 2.582004 3.094745 1.572673 6.621991 3.437778 5.617355 0.000000 3.895346 3.782959 5.164561 4.125988 3.032719 3.304516 2.107162 6.200007 2.457264 6.022778 0.981230 0.000000 3.603891 4.749498 3.977353 3.628086 2.559124 1.541522 3.050604 3.445200 4.912441 3.243685 4.200739 4.159222 0.000000 4.208244 5.190493 4.748147 4.277340 2.949001 2.031403 3.140989 3.833177 4.400874 4.140647 3.974307 3.824201 0.983345 0.000000 3.521071 2.896720 4.745076 4.098046 3.031064 3.726984 2.097104 7.217345 3.867986 6.015751 0.963542 1.570248 4.976219 4.850679 0.000000 3.876299 5.072368 4.287576 3.525495 3.119697 2.139651 3.612665 2.468234 4.849844 3.571589 4.699716 4.504618 0.982088 1.569708 5.419658 0.000000 4.764322 4.988213 6.011833 4.500116 3.928286 3.763907 3.291606 5.211451 0.962362 6.542186 2.721549 1.782424 4.029700 3.559111 3.284531 4.050162 0.000000 4.290525 4.648249 5.523714 3.773942 3.681178 3.458859 3.243478 4.453239 1.580235 6.065239 3.065747 2.245872 3.715485 3.457926 3.540042 3.546982 1.003912 0.000000 4.555190 5.719435 4.993270 3.643941 4.305519 3.508944 4.781281 0.961939 5.174149 4.472014 5.754413 5.391281 2.751921 3.237990 6.323131 1.785306 4.576609 3.788391 0.000000 4.193942 5.423079 4.425442 3.240428 4.226238 3.529377 4.860326 1.588045 5.862766 3.888090 6.008134 5.775574 3.013681 3.726373 6.492000 2.170089 5.206436 4.371532 1.004795 0.000000 3.612117 4.922211 2.881324 3.836383 3.510812 3.033593 4.491320 4.573485 7.514560 0.968015 6.039653 6.325251 2.946166 3.874176 6.538307 3.139923 6.603029 6.095839 3.979218 3.417036 0.000000 3.621557 4.925634 3.200243 3.881892 3.122639 2.454471 4.020811 4.253210 6.864969 1.538038 5.505116 5.739919 2.100636 2.974785 6.113397 2.453923 5.949219 5.529785 3.644500 3.319018 0.968468 0.000000 5.286424 5.954847 6.093998 5.364643 3.919133 3.285821 3.633625 4.873382 3.443065 5.795694 3.740593 3.342538 2.720934 1.766938 4.681095 3.092699 2.798350 3.165624 4.389814 5.091435 5.617512 4.715943 0.000000 5.078653 5.602861 6.067215 5.051079 3.828998 3.343706 3.375336 4.923548 2.473648 6.068410 3.211282 2.616749 3.092468 2.284395 4.091845 3.330438 1.840266 2.330498 4.379731 5.096430 5.977211 5.147146 0.977825 0.000000 5.748767 6.297787 6.528906 6.016139 4.290308 3.788324 3.897792 5.809187 3.870920 6.253180 3.808240 3.527332 3.384380 2.435782 4.758295 3.914728 3.291448 3.850232 5.319031 5.979399 6.138736 5.216872 0.961622 1.556894 0.000000 3.761643 5.011763 3.560408 2.933990 4.249632 3.799510 5.075938 3.138592 6.969593 3.072160 6.425987 6.411221 3.724748 4.632166 6.769643 3.192409 6.234917 5.401415 2.611684 1.621917 2.763878 3.132365 6.185413 6.210874 6.983665 0.000000 3.610130 4.939765 3.159215 3.151191 3.943529 3.460458 4.864986 3.533519 7.216301 2.210781 6.326853 6.421621 3.354615 4.322387 6.728435 3.027465 6.403951 5.671705 2.978607 2.106175 1.805781 2.293218 5.998986 6.151558 6.720167 0.983431 0.000000 3.055121 4.204818 2.970191 2.124508 3.812648 3.574724 4.597028 3.688610 6.662062 3.065610 5.908047 5.940231 3.879378 4.762093 6.138388 3.456822 5.927437 5.082523 3.000508 2.115050 3.056694 3.430459 6.220869 6.128734 6.990564 0.967027 1.537652 0.000000 3.803259 4.385920 4.904168 2.815464 3.681004 3.404231 3.629159 3.497968 3.086923 5.444561 3.998841 3.428662 3.641361 3.784510 4.322688 3.168923 2.616436 1.615823 2.783745 3.167981 5.429345 5.065143 4.166633 3.564007 4.993117 4.116995 4.588451 3.769269 0.000000 4.044378 4.876550 4.942218 3.004170 3.859256 3.350862 4.005886 2.520327 3.678798 5.129598 4.611409 4.089040 3.218436 3.452719 5.050482 2.537658 3.171660 2.227395 1.834927 2.334223 4.953051 4.582230 4.081572 3.667377 4.989991 3.529073 4.016501 3.394973 0.977709 0.000000 2.967248 3.537301 4.078640 1.897123 3.145225 3.055891 3.206281 3.856687 3.707327 4.856568 3.785220 3.427996 3.628719 3.955479 3.986123 3.268893 3.119849 2.202767 3.019077 3.105880 4.974218 4.734376 4.582238 4.039318 5.351139 3.674814 4.125641 3.142455 0.970353 1.535133 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9732,1.7142,-.1554;-.4877,2.9481,-.5198;-2.2165,1.7413,.4595;-1.0188,.8302,-1.2734;.0241,1.1412,.8509;.025,.1348,1.019;.9655,1.4873,.727;-.5934,-3.7091,-1.0237;4.0827,-.4443,-1.3177;-2.7526,.1805,1.6408;2.4225,2.0027,.4357;2.9021,1.3253,-.0877;.0929,-1.3576,1.3988;1.0273,-1.5098,1.665;2.3744,2.8042,-.0969;-.0787,-1.9704,.6508;3.3147,-.2713,-.7643;2.5045,-.5221,-1.3014;-.5246,-2.7594,-.8874;-1.4451,-2.3693,-.9872;-2.7776,-.7831,1.7303;-1.8878,-1.0339,2.0189;2.7939,-1.4997,1.6955;3.1287,-1.1,.8683;3.3132,-1.1271,2.414;-2.7997,-1.4782,-.9447;-2.9594,-1.2961,.0085;-2.5772,-.6131,-1.3151;1.1114,-.8352,-2.0579;.6298,-1.6331,-1.7625;.4518,-.1263,-1.9957; 0.5277022 0.4202220 0.3308890 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= 394 RedAO= T EigKep= 1.32D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99465913682 -1012.99465913680 0.000000000014 -1012.99465914 2 1.009875786449e+03 -4.605573621545e+03 1.480658426145e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT162.700S Fri Sep 30 00:03:25 2022 -24.66113 -24.65119 -24.64712 -19.18227 -19.16548 -19.16461 -19.15368 -19.15319 -19.14990 -19.14165 -19.13065 -19.12942 -6.87651 -1.21258 -1.16949 -1.16774 -1.08379 -1.06019 -1.05257 -1.04568 -1.04281 -1.03040 -1.02753 -1.02378 -1.01084 -0.60892 -0.60363 -0.58784 -0.57679 -0.57290 -0.56707 -0.55804 -0.55692 -0.54620 -0.54108 -0.53010 -0.51418 -0.50581 -0.46566 -0.46440 -0.45338 -0.43662 -0.43242 -0.42329 -0.42238 -0.41188 -0.40793 -0.40519 -0.39992 -0.39301 -0.38153 -0.37957 -0.37754 -0.36568 -0.35841 -0.35599 -0.35315 -0.34523 -0.34012 -0.33210 -0.31940 -0.02576 0.00299 0.01455 0.01983 0.03232 0.04250 0.05975 0.06565 0.07797 0.08913 0.09696 0.10191 0.10763 0.11442 0.11882 0.12161 0.12911 0.13860 0.13979 0.14904 0.15460 0.16171 0.16647 0.17056 0.17470 0.17879 0.18634 0.19280 0.19680 0.20240 0.20398 0.20805 0.21309 0.22086 0.22691 0.23054 0.23730 0.23926 0.24448 0.24914 0.25393 0.25502 0.25910 0.26059 0.26517 0.26826 0.27827 0.28149 0.28268 0.29093 0.29463 0.30538 0.30682 0.31598 0.32758 0.33195 0.33614 0.34968 0.35963 0.36384 0.37474 0.39005 0.39762 0.40683 0.40931 0.42223 0.43454 0.44258 0.46334 0.46843 0.47590 0.48660 0.49580 0.50806 0.52149 0.52457 0.52924 0.53210 0.54915 0.55147 0.56326 0.56761 0.57010 0.57408 0.58041 0.59427 0.59792 0.62255 0.63244 0.64113 0.64989 0.66295 0.66838 0.67945 0.71239 0.76367 0.91354 0.91613 0.93025 0.93693 0.94558 0.95121 0.96513 0.98150 0.99048 0.99170 1.00118 1.00219 1.01052 1.01519 1.02545 1.04081 1.04461 1.05433 1.05714 1.06223 1.07037 1.07888 1.08363 1.09204 1.10684 1.11416 1.13207 1.16828 1.17571 1.23240 1.23873 1.25071 1.26986 1.27680 1.28309 1.29876 1.30679 1.30940 1.31461 1.32361 1.33243 1.34069 1.34807 1.35210 1.36377 1.38298 1.39179 1.39503 1.40216 1.41679 1.42010 1.43316 1.44150 1.45017 1.46880 1.47420 1.48111 1.48929 1.49194 1.51714 1.51781 1.53173 1.53711 1.55290 1.55821 1.56187 1.56711 1.58990 1.60137 1.62586 1.64198 1.67010 1.67407 1.67728 1.69005 1.71294 1.71734 1.72133 1.75379 1.76865 1.79161 1.79529 1.81622 1.84819 1.89287 1.95193 1.98965 2.00389 2.00813 2.01865 2.04040 2.07808 2.08957 2.10822 2.13218 2.17019 2.20085 2.21292 2.21883 2.24523 2.26293 2.28709 2.32210 2.33022 2.34009 2.36949 2.37251 2.38860 2.40654 2.42795 2.45893 2.51212 2.52230 2.57058 2.59798 2.62980 2.63613 2.66050 2.66234 2.69087 2.71416 2.74251 2.76239 2.78189 2.80645 2.84021 2.87840 2.91484 3.04385 3.05404 3.07726 3.09402 3.10328 3.10851 3.12219 3.12942 3.13176 3.14363 3.15438 3.16284 3.16597 3.18486 3.18808 3.20437 3.20896 3.24848 3.26301 3.28982 3.29554 3.29849 3.31094 3.33129 3.34349 3.35753 3.44491 3.64451 3.65436 3.66904 3.68759 3.70038 3.71142 3.73288 3.75123 3.77697 3.77827 3.79835 3.80596 3.81580 3.83145 3.83550 3.86600 3.87287 3.88181 3.88613 3.89165 3.89780 3.90852 3.91937 3.93113 3.95938 3.96462 3.99007 4.07924 4.24847 4.26315 4.38466 4.63104 4.65446 4.95001 4.96910 4.98871 4.99362 4.99959 5.01664 5.04189 5.06499 5.08474 5.34796 5.35794 5.37432 5.37839 5.40366 5.43404 5.46715 5.47803 5.52886 5.61904 5.62169 5.63611 5.64794 5.65575 5.66006 5.66971 5.69311 5.77033 6.33024 6.33325 6.36145 6.40823 6.43066 6.43771 6.49329 6.62242 6.63807 14.55001 49.85181 49.85980 49.89170 49.89846 49.90765 49.91875 49.92771 49.94722 49.96227 66.83054 66.84570 66.84679 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.955075 -0.345889 -0.347564 -0.431605 -0.958186 0.514160 0.566177 0.323151 0.309074 0.273048 -0.667927 0.388690 -0.814989 0.449492 0.292154 0.394935 -0.742340 0.389616 -0.785329 0.396626 -0.554963 0.296542 -0.641411 0.368445 0.271438 -0.589681 0.364279 0.273130 -0.561716 0.354312 0.261254 -0.00000 6.8837 -2.3600 -0.3349 7.2847 -76.4693 -81.0686 -83.0600 3.4905 0.0650 1.9015 3.7300 -0.8693 -2.8607 3.4905 0.0650 1.9015 117.1083 -44.6705 14.1285 13.4281 19.5861 -17.9493 24.0913 4.0724 -19.1808 -8.0863 -1814.0389 -1224.2916 -768.7007 -97.9491 -30.4648 108.4673 62.7683 73.3466 -16.8871 -609.1694 -418.2655 -373.4925 -13.6893 -29.7313 -32.6590 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF59 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9946591 RMSD=6.672e-09 Dipole=0.8334588,2.7320009,-0.2357914 Quadrupole=1.4974902,-0.8888506,-0.6086396,2.5003896,-2.6595713,-0.1566424 PG=C01 [X(B1F3H18O9)] 0 0.7618659978 -1.7654276668 -0.1242013353 0 2.0887036203 -2.1020810921 -0.2560503581 0 -0.1258846672 -2.7910696771 -0.41492397 0 0.4881384422 -1.2600759426 1.180815305 0 0.5042813146 -0.6382047546 -1.1235197685 0 -0.3129017152 -0.0424697685 -0.9879387378 0 1.3249081298 -0.0845311517 -1.3268653219 0 -2.7785608534 1.7739317351 2.1667654247 0 2.3386648547 3.6012203998 0.4097576923 0 -2.0285892282 -2.3134308161 -0.9351371073 0 2.6167335773 0.7858716074 -1.5433961135 0 2.5647836945 1.5818761447 -0.9720033114 0 -1.5366608216 0.8927144404 -0.9236298321 0 -1.2384586508 1.7305993423 -1.343142701 0 3.389434267 0.2792703909 -1.2700777212 0 -1.812988951 1.1299362922 -0.0115636576 0 1.8431006974 2.8722283279 0.0235865404 0 1.4108916203 2.3776075029 0.7827862193 0 -2.0786526725 1.2632665128 1.748823284 0 -2.2524416855 0.2925802272 1.9416394622 0 -2.7985737247 -1.7626834785 -0.7330132868 0 -2.6071453205 -0.9023615228 -1.1344262668 0 -0.2758846734 3.1453365998 -1.7836414529 0 0.5140000167 3.189827392 -1.2089728405 0 0.0214075825 3.3308803845 -2.6791343805 0 -2.3403796523 -1.3268729672 1.9575529258 0 -2.644514825 -1.5780081669 1.0566811759 0 -1.4320479117 -1.6560311763 1.999130492 0 0.6944659847 1.4544760044 1.8987813875 0 -0.2773835795 1.5363955145 1.9674294149 0 0.8425765638 0.5018890611 1.788211777 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7619,-1.7654,-.1242;2.0887,-2.1021,-.256;-.1259,-2.7911,-.4149;.4881,-1.2601,1.1808;.5043,-.6382,-1.1235;-.3129,-.0425,-.9879;1.3249,-.0845,-1.3269;-2.7786,1.7739,2.1668;2.3387,3.6012,.4098;-2.0286,-2.3134,-.9351;2.6167,.7859,-1.5434;2.5648,1.5819,-.972;-1.5367,.8927,-.9236;-1.2385,1.7306,-1.3431;3.3894,.2793,-1.2701;-1.813,1.1299,-.0116;1.8431,2.8722,.0236;1.4109,2.3776,.7828;-2.0787,1.2633,1.7488;-2.2524,.2926,1.9416;-2.7986,-1.7627,-.733;-2.6071,-.9024,-1.1344;-.2759,3.1453,-1.7836;.514,3.1898,-1.209;.0214,3.3309,-2.6791;-2.3404,-1.3269,1.9576;-2.6445,-1.578,1.0567;-1.432,-1.656,1.9991;.6945,1.4545,1.8988;-.2774,1.5364,1.9674;.8426,.5019,1.7882; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF59 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 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1102.0798277506 31 31 31 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) -0.0350779362 0.000000 1.375216 0.000000 1.387286 2.324725 0.000000 1.425965 2.309841 2.295071 0.000000 1.528273 2.325044 2.352455 2.386827 0.000000 2.206751 3.247363 2.813916 2.612991 1.020329 0.000000 2.142156 2.408430 3.203402 2.893190 1.010610 1.673040 0.000000 5.505471 6.677108 5.877163 4.566029 5.236548 4.396697 5.700684 0.000000 5.618925 5.747472 6.900397 5.258439 4.867097 4.718139 4.198610 5.710697 0.000000 2.957121 4.178269 2.029543 3.452641 3.042582 2.846689 4.045663 5.185633 7.474272 0.000000 3.458869 3.205674 4.646495 4.017231 2.582004 3.094745 1.572673 6.621991 3.437778 5.617355 0.000000 3.895346 3.782959 5.164561 4.125988 3.032719 3.304516 2.107162 6.200007 2.457264 6.022778 0.981230 0.000000 3.603891 4.749498 3.977353 3.628086 2.559124 1.541522 3.050604 3.445200 4.912441 3.243685 4.200739 4.159222 0.000000 4.208244 5.190493 4.748147 4.277340 2.949001 2.031403 3.140989 3.833177 4.400874 4.140647 3.974307 3.824201 0.983345 0.000000 3.521071 2.896720 4.745076 4.098046 3.031064 3.726984 2.097104 7.217345 3.867986 6.015751 0.963542 1.570248 4.976219 4.850679 0.000000 3.876299 5.072368 4.287576 3.525495 3.119697 2.139651 3.612665 2.468234 4.849844 3.571589 4.699716 4.504618 0.982088 1.569708 5.419658 0.000000 4.764322 4.988213 6.011833 4.500116 3.928286 3.763907 3.291606 5.211451 0.962362 6.542186 2.721549 1.782424 4.029700 3.559111 3.284531 4.050162 0.000000 4.290525 4.648249 5.523714 3.773942 3.681178 3.458859 3.243478 4.453239 1.580235 6.065239 3.065747 2.245872 3.715485 3.457926 3.540042 3.546982 1.003912 0.000000 4.555190 5.719435 4.993270 3.643941 4.305519 3.508944 4.781281 0.961939 5.174149 4.472014 5.754413 5.391281 2.751921 3.237990 6.323131 1.785306 4.576609 3.788391 0.000000 4.193942 5.423079 4.425442 3.240428 4.226238 3.529377 4.860326 1.588045 5.862766 3.888090 6.008134 5.775574 3.013681 3.726373 6.492000 2.170089 5.206436 4.371532 1.004795 0.000000 3.612117 4.922211 2.881324 3.836383 3.510812 3.033593 4.491320 4.573485 7.514560 0.968015 6.039653 6.325251 2.946166 3.874176 6.538307 3.139923 6.603029 6.095839 3.979218 3.417036 0.000000 3.621557 4.925634 3.200243 3.881892 3.122639 2.454471 4.020811 4.253210 6.864969 1.538038 5.505116 5.739919 2.100636 2.974785 6.113397 2.453923 5.949219 5.529785 3.644500 3.319018 0.968468 0.000000 5.286424 5.954847 6.093998 5.364643 3.919133 3.285821 3.633625 4.873382 3.443065 5.795694 3.740593 3.342538 2.720934 1.766938 4.681095 3.092699 2.798350 3.165624 4.389814 5.091435 5.617512 4.715943 0.000000 5.078653 5.602861 6.067215 5.051079 3.828998 3.343706 3.375336 4.923548 2.473648 6.068410 3.211282 2.616749 3.092468 2.284395 4.091845 3.330438 1.840266 2.330498 4.379731 5.096430 5.977211 5.147146 0.977825 0.000000 5.748767 6.297787 6.528906 6.016139 4.290308 3.788324 3.897792 5.809187 3.870920 6.253180 3.808240 3.527332 3.384380 2.435782 4.758295 3.914728 3.291448 3.850232 5.319031 5.979399 6.138736 5.216872 0.961622 1.556894 0.000000 3.761643 5.011763 3.560408 2.933990 4.249632 3.799510 5.075938 3.138592 6.969593 3.072160 6.425987 6.411221 3.724748 4.632166 6.769643 3.192409 6.234917 5.401415 2.611684 1.621917 2.763878 3.132365 6.185413 6.210874 6.983665 0.000000 3.610130 4.939765 3.159215 3.151191 3.943529 3.460458 4.864986 3.533519 7.216301 2.210781 6.326853 6.421621 3.354615 4.322387 6.728435 3.027465 6.403951 5.671705 2.978607 2.106175 1.805781 2.293218 5.998986 6.151558 6.720167 0.983431 0.000000 3.055121 4.204818 2.970191 2.124508 3.812648 3.574724 4.597028 3.688610 6.662062 3.065610 5.908047 5.940231 3.879378 4.762093 6.138388 3.456822 5.927437 5.082523 3.000508 2.115050 3.056694 3.430459 6.220869 6.128734 6.990564 0.967027 1.537652 0.000000 3.803259 4.385920 4.904168 2.815464 3.681004 3.404231 3.629159 3.497968 3.086923 5.444561 3.998841 3.428662 3.641361 3.784510 4.322688 3.168923 2.616436 1.615823 2.783745 3.167981 5.429345 5.065143 4.166633 3.564007 4.993117 4.116995 4.588451 3.769269 0.000000 4.044378 4.876550 4.942218 3.004170 3.859256 3.350862 4.005886 2.520327 3.678798 5.129598 4.611409 4.089040 3.218436 3.452719 5.050482 2.537658 3.171660 2.227395 1.834927 2.334223 4.953051 4.582230 4.081572 3.667377 4.989991 3.529073 4.016501 3.394973 0.977709 0.000000 2.967248 3.537301 4.078640 1.897123 3.145225 3.055891 3.206281 3.856687 3.707327 4.856568 3.785220 3.427996 3.628719 3.955479 3.986123 3.268893 3.119849 2.202767 3.019077 3.105880 4.974218 4.734376 4.582238 4.039318 5.351139 3.674814 4.125641 3.142455 0.970353 1.535133 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9732,1.7142,-.1554;-.4877,2.9481,-.5198;-2.2165,1.7413,.4595;-1.0188,.8302,-1.2734;.0241,1.1412,.8509;.025,.1348,1.019;.9655,1.4873,.727;-.5934,-3.7091,-1.0237;4.0827,-.4443,-1.3177;-2.7526,.1805,1.6408;2.4225,2.0027,.4357;2.9021,1.3253,-.0877;.0929,-1.3576,1.3988;1.0273,-1.5098,1.665;2.3744,2.8042,-.0969;-.0787,-1.9704,.6508;3.3147,-.2713,-.7643;2.5045,-.5221,-1.3014;-.5246,-2.7594,-.8874;-1.4451,-2.3693,-.9872;-2.7776,-.7831,1.7303;-1.8878,-1.0339,2.0189;2.7939,-1.4997,1.6955;3.1287,-1.1,.8683;3.3132,-1.1271,2.414;-2.7997,-1.4782,-.9447;-2.9594,-1.2961,.0085;-2.5772,-.6131,-1.3151;1.1114,-.8352,-2.0579;.6298,-1.6331,-1.7625;.4518,-.1263,-1.9957; 0.5277022 0.4202220 0.3308890 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= 394 RedAO= T EigKep= 1.32D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99465913682 -1012.99465913682 -0.000000000002 -1012.99465914 2 1.009875786449e+03 -4.605573621545e+03 1.480658426145e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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 7.3958 167.64 0.0151 0.000 61 62 0.67491 61 63 -0.18667 -1012.72286666 2 Singlet-A 7.7044 160.93 0.0535 0.000 59 62 -0.40367 60 62 0.54341 60 63 -0.15208 3 Singlet-A 7.7237 160.52 0.0281 0.000 59 62 0.56128 60 62 0.38331 60 63 -0.13983 4 Singlet-A 7.7968 159.02 0.0363 0.000 56 62 0.12335 58 62 0.65837 58 64 -0.13837 5 Singlet-A 8.0420 154.17 0.0217 0.000 61 62 0.20407 61 63 0.64695 6 Singlet-A 8.0645 153.74 0.0316 0.000 54 62 0.11867 55 62 0.45227 55 63 0.13218 56 62 -0.24354 57 62 0.41899 7 Singlet-A 8.1325 152.45 0.0330 0.000 55 62 -0.20957 56 62 0.41201 57 62 0.44542 57 63 -0.22588 8 Singlet-A 8.1704 151.75 0.0505 0.000 55 62 0.44864 56 62 0.43844 57 62 -0.19692 58 62 -0.13649 9 Singlet-A 8.2413 150.44 0.0651 0.000 54 62 0.65429 54 63 0.11745 56 62 0.11005 10 Singlet-A 8.3416 148.63 0.0522 0.000 60 62 0.23005 60 63 0.59718 61 65 0.21178 61 66 0.13185 11 Singlet-A 8.5238 145.46 0.0043 0.000 60 63 -0.21005 61 63 0.17456 61 64 0.43452 61 65 0.36810 61 66 0.28159 12 Singlet-A 8.5635 144.78 0.0030 0.000 59 63 0.66913 61 64 -0.11390 13 Singlet-A 8.6034 144.11 0.0016 0.000 60 63 0.16561 61 64 0.48105 61 65 -0.44795 61 67 -0.11365 14 Singlet-A 8.7355 141.93 0.0163 0.000 56 62 0.11387 56 63 0.13573 57 62 0.22458 57 63 0.46880 57 66 0.13837 58 63 -0.33514 15 Singlet-A 8.7761 141.27 0.0209 0.000 52 62 0.28872 53 62 -0.16405 55 63 -0.12047 57 62 0.10490 57 63 0.28268 58 63 0.46523 58 64 -0.11214 16 Singlet-A 8.8212 140.55 0.0102 0.000 53 62 -0.11319 56 64 0.12171 56 65 -0.10608 58 62 0.15952 58 63 0.13448 58 64 0.38862 58 65 -0.32592 58 67 0.12968 59 64 0.18098 59 65 -0.11057 60 64 -0.17215 17 Singlet-A 8.8395 140.26 0.0185 0.000 51 62 0.16330 52 62 -0.29859 53 62 0.46554 57 63 0.16967 58 63 0.27967 18 Singlet-A 8.8567 139.99 0.0035 0.000 51 62 0.11824 52 62 0.12585 58 63 -0.10818 58 64 0.11514 60 64 0.39866 60 65 0.29899 60 66 0.26747 61 64 -0.11933 61 66 0.19220 61 67 -0.13944 19 Singlet-A 8.9129 139.11 0.0012 0.000 50 62 0.10986 52 62 0.40306 53 62 0.36388 58 63 -0.11510 59 64 0.18750 60 64 -0.22315 60 65 0.16661 61 66 -0.10308 20 Singlet-A 8.9320 138.81 0.0006 0.000 51 62 -0.21436 52 62 0.12054 53 62 0.17761 60 65 -0.31342 61 64 -0.14641 61 65 -0.23775 61 66 0.43518 PT7106.700S Fri Sep 30 00:18:14 2022 -24.66113 -24.65119 -24.64712 -19.18227 -19.16548 -19.16461 -19.15368 -19.15319 -19.14990 -19.14165 -19.13065 -19.12942 -6.87651 -1.21258 -1.16949 -1.16774 -1.08379 -1.06019 -1.05257 -1.04568 -1.04281 -1.03040 -1.02753 -1.02378 -1.01084 -0.60892 -0.60363 -0.58784 -0.57679 -0.57290 -0.56707 -0.55804 -0.55692 -0.54620 -0.54108 -0.53010 -0.51418 -0.50581 -0.46566 -0.46440 -0.45338 -0.43662 -0.43242 -0.42329 -0.42238 -0.41188 -0.40793 -0.40519 -0.39992 -0.39301 -0.38153 -0.37957 -0.37754 -0.36568 -0.35841 -0.35599 -0.35315 -0.34523 -0.34012 -0.33210 -0.31940 -0.02576 0.00299 0.01455 0.01983 0.03232 0.04250 0.05975 0.06565 0.07797 0.08913 0.09696 0.10191 0.10763 0.11442 0.11882 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1.36377 1.38298 1.39179 1.39503 1.40216 1.41679 1.42010 1.43316 1.44150 1.45017 1.46880 1.47420 1.48111 1.48929 1.49194 1.51714 1.51781 1.53173 1.53711 1.55290 1.55821 1.56187 1.56711 1.58990 1.60137 1.62586 1.64198 1.67010 1.67407 1.67728 1.69005 1.71294 1.71734 1.72133 1.75379 1.76865 1.79161 1.79529 1.81622 1.84819 1.89287 1.95193 1.98965 2.00389 2.00813 2.01865 2.04040 2.07808 2.08957 2.10822 2.13218 2.17019 2.20085 2.21292 2.21883 2.24523 2.26293 2.28709 2.32210 2.33022 2.34009 2.36949 2.37251 2.38860 2.40654 2.42795 2.45893 2.51212 2.52230 2.57058 2.59798 2.62980 2.63613 2.66050 2.66234 2.69087 2.71416 2.74251 2.76239 2.78189 2.80645 2.84021 2.87840 2.91484 3.04385 3.05404 3.07726 3.09402 3.10328 3.10851 3.12219 3.12942 3.13176 3.14363 3.15438 3.16284 3.16597 3.18486 3.18808 3.20437 3.20896 3.24848 3.26301 3.28982 3.29554 3.29849 3.31094 3.33129 3.34349 3.35753 3.44491 3.64451 3.65436 3.66904 3.68759 3.70038 3.71142 3.73288 3.75123 3.77697 3.77827 3.79835 3.80596 3.81580 3.83145 3.83550 3.86600 3.87287 3.88181 3.88613 3.89165 3.89780 3.90852 3.91937 3.93113 3.95938 3.96462 3.99007 4.07924 4.24847 4.26315 4.38466 4.63104 4.65446 4.95001 4.96910 4.98871 4.99362 4.99959 5.01664 5.04189 5.06499 5.08474 5.34796 5.35794 5.37432 5.37839 5.40366 5.43404 5.46715 5.47803 5.52886 5.61904 5.62169 5.63611 5.64794 5.65575 5.66006 5.66971 5.69311 5.77033 6.33024 6.33325 6.36145 6.40823 6.43066 6.43771 6.49329 6.62242 6.63807 14.55001 49.85181 49.85980 49.89170 49.89846 49.90765 49.91875 49.92771 49.94722 49.96227 66.83054 66.84570 66.84679 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.955075 -0.345889 -0.347564 -0.431605 -0.958186 0.514160 0.566177 0.323151 0.309074 0.273048 -0.667927 0.388690 -0.814989 0.449492 0.292154 0.394935 -0.742340 0.389616 -0.785329 0.396626 -0.554963 0.296542 -0.641411 0.368445 0.271438 -0.589681 0.364279 0.273130 -0.561716 0.354312 0.261254 -0.00000 6.8837 -2.3600 -0.3349 7.2847 -76.4693 -81.0686 -83.0600 3.4905 0.0650 1.9015 3.7300 -0.8693 -2.8607 3.4905 0.0650 1.9015 117.1083 -44.6705 14.1285 13.4281 19.5861 -17.9493 24.0913 4.0724 -19.1808 -8.0863 -1814.0389 -1224.2916 -768.7007 -97.9491 -30.4648 108.4673 62.7683 73.3466 -16.8871 -609.1694 -418.2655 -373.4925 -13.6893 -29.7313 -32.6590 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF59 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9946591 RMSD=6.672e-09 PG=C01 [X(B1F3H18O9)] 0 0.7618659978 -1.7654276668 -0.1242013353 0 2.0887036203 -2.1020810921 -0.2560503581 0 -0.1258846672 -2.7910696771 -0.41492397 0 0.4881384422 -1.2600759426 1.180815305 0 0.5042813146 -0.6382047546 -1.1235197685 0 -0.3129017152 -0.0424697685 -0.9879387378 0 1.3249081298 -0.0845311517 -1.3268653219 0 -2.7785608534 1.7739317351 2.1667654247 0 2.3386648547 3.6012203998 0.4097576923 0 -2.0285892282 -2.3134308161 -0.9351371073 0 2.6167335773 0.7858716074 -1.5433961135 0 2.5647836945 1.5818761447 -0.9720033114 0 -1.5366608216 0.8927144404 -0.9236298321 0 -1.2384586508 1.7305993423 -1.343142701 0 3.389434267 0.2792703909 -1.2700777212 0 -1.812988951 1.1299362922 -0.0115636576 0 1.8431006974 2.8722283279 0.0235865404 0 1.4108916203 2.3776075029 0.7827862193 0 -2.0786526725 1.2632665128 1.748823284 0 -2.2524416855 0.2925802272 1.9416394622 0 -2.7985737247 -1.7626834785 -0.7330132868 0 -2.6071453205 -0.9023615228 -1.1344262668 0 -0.2758846734 3.1453365998 -1.7836414529 0 0.5140000167 3.189827392 -1.2089728405 0 0.0214075825 3.3308803845 -2.6791343805 0 -2.3403796523 -1.3268729672 1.9575529258 0 -2.644514825 -1.5780081669 1.0566811759 0 -1.4320479117 -1.6560311763 1.999130492 0 0.6944659847 1.4544760044 1.8987813875 0 -0.2773835795 1.5363955145 1.9674294149 0 0.8425765638 0.5018890611 1.788211777 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7619,-1.7654,-.1242;2.0887,-2.1021,-.256;-.1259,-2.7911,-.4149;.4881,-1.2601,1.1808;.5043,-.6382,-1.1235;-.3129,-.0425,-.9879;1.3249,-.0845,-1.3269;-2.7786,1.7739,2.1668;2.3387,3.6012,.4098;-2.0286,-2.3134,-.9351;2.6167,.7859,-1.5434;2.5648,1.5819,-.972;-1.5367,.8927,-.9236;-1.2385,1.7306,-1.3431;3.3894,.2793,-1.2701;-1.813,1.1299,-.0116;1.8431,2.8722,.0236;1.4109,2.3776,.7828;-2.0787,1.2633,1.7488;-2.2524,.2926,1.9416;-2.7986,-1.7627,-.733;-2.6071,-.9024,-1.1344;-.2759,3.1453,-1.7836;.514,3.1898,-1.209;.0214,3.3309,-2.6791;-2.3404,-1.3269,1.9576;-2.6445,-1.578,1.0567;-1.432,-1.656,1.9991;.6945,1.4545,1.8988;-.2774,1.5364,1.9674;.8426,.5019,1.7882; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF59 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 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1102.0798277506 31 31 31 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) -0.0350779362 0.000000 1.375216 0.000000 1.387286 2.324725 0.000000 1.425965 2.309841 2.295071 0.000000 1.528273 2.325044 2.352455 2.386827 0.000000 2.206751 3.247363 2.813916 2.612991 1.020329 0.000000 2.142156 2.408430 3.203402 2.893190 1.010610 1.673040 0.000000 5.505471 6.677108 5.877163 4.566029 5.236548 4.396697 5.700684 0.000000 5.618925 5.747472 6.900397 5.258439 4.867097 4.718139 4.198610 5.710697 0.000000 2.957121 4.178269 2.029543 3.452641 3.042582 2.846689 4.045663 5.185633 7.474272 0.000000 3.458869 3.205674 4.646495 4.017231 2.582004 3.094745 1.572673 6.621991 3.437778 5.617355 0.000000 3.895346 3.782959 5.164561 4.125988 3.032719 3.304516 2.107162 6.200007 2.457264 6.022778 0.981230 0.000000 3.603891 4.749498 3.977353 3.628086 2.559124 1.541522 3.050604 3.445200 4.912441 3.243685 4.200739 4.159222 0.000000 4.208244 5.190493 4.748147 4.277340 2.949001 2.031403 3.140989 3.833177 4.400874 4.140647 3.974307 3.824201 0.983345 0.000000 3.521071 2.896720 4.745076 4.098046 3.031064 3.726984 2.097104 7.217345 3.867986 6.015751 0.963542 1.570248 4.976219 4.850679 0.000000 3.876299 5.072368 4.287576 3.525495 3.119697 2.139651 3.612665 2.468234 4.849844 3.571589 4.699716 4.504618 0.982088 1.569708 5.419658 0.000000 4.764322 4.988213 6.011833 4.500116 3.928286 3.763907 3.291606 5.211451 0.962362 6.542186 2.721549 1.782424 4.029700 3.559111 3.284531 4.050162 0.000000 4.290525 4.648249 5.523714 3.773942 3.681178 3.458859 3.243478 4.453239 1.580235 6.065239 3.065747 2.245872 3.715485 3.457926 3.540042 3.546982 1.003912 0.000000 4.555190 5.719435 4.993270 3.643941 4.305519 3.508944 4.781281 0.961939 5.174149 4.472014 5.754413 5.391281 2.751921 3.237990 6.323131 1.785306 4.576609 3.788391 0.000000 4.193942 5.423079 4.425442 3.240428 4.226238 3.529377 4.860326 1.588045 5.862766 3.888090 6.008134 5.775574 3.013681 3.726373 6.492000 2.170089 5.206436 4.371532 1.004795 0.000000 3.612117 4.922211 2.881324 3.836383 3.510812 3.033593 4.491320 4.573485 7.514560 0.968015 6.039653 6.325251 2.946166 3.874176 6.538307 3.139923 6.603029 6.095839 3.979218 3.417036 0.000000 3.621557 4.925634 3.200243 3.881892 3.122639 2.454471 4.020811 4.253210 6.864969 1.538038 5.505116 5.739919 2.100636 2.974785 6.113397 2.453923 5.949219 5.529785 3.644500 3.319018 0.968468 0.000000 5.286424 5.954847 6.093998 5.364643 3.919133 3.285821 3.633625 4.873382 3.443065 5.795694 3.740593 3.342538 2.720934 1.766938 4.681095 3.092699 2.798350 3.165624 4.389814 5.091435 5.617512 4.715943 0.000000 5.078653 5.602861 6.067215 5.051079 3.828998 3.343706 3.375336 4.923548 2.473648 6.068410 3.211282 2.616749 3.092468 2.284395 4.091845 3.330438 1.840266 2.330498 4.379731 5.096430 5.977211 5.147146 0.977825 0.000000 5.748767 6.297787 6.528906 6.016139 4.290308 3.788324 3.897792 5.809187 3.870920 6.253180 3.808240 3.527332 3.384380 2.435782 4.758295 3.914728 3.291448 3.850232 5.319031 5.979399 6.138736 5.216872 0.961622 1.556894 0.000000 3.761643 5.011763 3.560408 2.933990 4.249632 3.799510 5.075938 3.138592 6.969593 3.072160 6.425987 6.411221 3.724748 4.632166 6.769643 3.192409 6.234917 5.401415 2.611684 1.621917 2.763878 3.132365 6.185413 6.210874 6.983665 0.000000 3.610130 4.939765 3.159215 3.151191 3.943529 3.460458 4.864986 3.533519 7.216301 2.210781 6.326853 6.421621 3.354615 4.322387 6.728435 3.027465 6.403951 5.671705 2.978607 2.106175 1.805781 2.293218 5.998986 6.151558 6.720167 0.983431 0.000000 3.055121 4.204818 2.970191 2.124508 3.812648 3.574724 4.597028 3.688610 6.662062 3.065610 5.908047 5.940231 3.879378 4.762093 6.138388 3.456822 5.927437 5.082523 3.000508 2.115050 3.056694 3.430459 6.220869 6.128734 6.990564 0.967027 1.537652 0.000000 3.803259 4.385920 4.904168 2.815464 3.681004 3.404231 3.629159 3.497968 3.086923 5.444561 3.998841 3.428662 3.641361 3.784510 4.322688 3.168923 2.616436 1.615823 2.783745 3.167981 5.429345 5.065143 4.166633 3.564007 4.993117 4.116995 4.588451 3.769269 0.000000 4.044378 4.876550 4.942218 3.004170 3.859256 3.350862 4.005886 2.520327 3.678798 5.129598 4.611409 4.089040 3.218436 3.452719 5.050482 2.537658 3.171660 2.227395 1.834927 2.334223 4.953051 4.582230 4.081572 3.667377 4.989991 3.529073 4.016501 3.394973 0.977709 0.000000 2.967248 3.537301 4.078640 1.897123 3.145225 3.055891 3.206281 3.856687 3.707327 4.856568 3.785220 3.427996 3.628719 3.955479 3.986123 3.268893 3.119849 2.202767 3.019077 3.105880 4.974218 4.734376 4.582238 4.039318 5.351139 3.674814 4.125641 3.142455 0.970353 1.535133 0.000000 BF3H18O9 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9732,1.7142,-.1554;-.4877,2.9481,-.5198;-2.2165,1.7413,.4595;-1.0188,.8302,-1.2734;.0241,1.1412,.8509;.025,.1348,1.019;.9655,1.4873,.727;-.5934,-3.7091,-1.0237;4.0827,-.4443,-1.3177;-2.7526,.1805,1.6408;2.4225,2.0027,.4357;2.9021,1.3253,-.0877;.0929,-1.3576,1.3988;1.0273,-1.5098,1.665;2.3744,2.8042,-.0969;-.0787,-1.9704,.6508;3.3147,-.2713,-.7643;2.5045,-.5221,-1.3014;-.5246,-2.7594,-.8874;-1.4451,-2.3693,-.9872;-2.7776,-.7831,1.7303;-1.8878,-1.0339,2.0189;2.7939,-1.4997,1.6955;3.1287,-1.1,.8683;3.3132,-1.1271,2.414;-2.7997,-1.4782,-.9447;-2.9594,-1.2961,.0085;-2.5772,-.6131,-1.3151;1.1114,-.8352,-2.0579;.6298,-1.6331,-1.7625;.4518,-.1263,-1.9957; 0.5277022 0.4202220 0.3308890 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= 669 RedAO= T EigKep= 3.29D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00197872664 -1013.04470000950 -0.042721282867 -1013.04491764249 -0.000217632984 -1013.04521856388 -0.000300921390 -1013.04523858444 -0.000020020567 -1013.04523986621 -0.000001281763 -1013.04523996738 -0.000000101168 -1013.04523998105 -0.000000013675 -1013.04523998127 -0.000000000223 -1013.04523998144 -0.000000000172 -1013.04523998 10 1.009732863047e+03 -4.605859904637e+03 1.481037051794e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3274.300S Fri Sep 30 00:25:04 2022 -24.65717 -24.64799 -24.64386 -19.17779 -19.16311 -19.16247 -19.15203 -19.15183 -19.14771 -19.13989 -19.12991 -19.12848 -6.86423 -1.20704 -1.16471 -1.16289 -1.07910 -1.05697 -1.04968 -1.04284 -1.03998 -1.02755 -1.02484 -1.02126 -1.00847 -0.60398 -0.59824 -0.58452 -0.57384 -0.56969 -0.56453 -0.55498 -0.55362 -0.54322 -0.53844 -0.52669 -0.50988 -0.50150 -0.46365 -0.46272 -0.45108 -0.43439 -0.42992 -0.42153 -0.42083 -0.41010 -0.40615 -0.40399 -0.39790 -0.39133 -0.37997 -0.37792 -0.37547 -0.36369 -0.35689 -0.35452 -0.35178 -0.34434 -0.33890 -0.33148 -0.31929 -0.02522 0.00288 0.01464 0.01919 0.03171 0.04213 0.05910 0.06524 0.07688 0.08839 0.09622 0.10112 0.10752 0.11455 0.11807 0.12062 0.12799 0.13794 0.13860 0.14689 0.15252 0.16070 0.16439 0.16871 0.17083 0.17659 0.18342 0.18935 0.19228 0.19844 0.20169 0.20345 0.20977 0.21719 0.22399 0.22571 0.23350 0.23568 0.23998 0.24646 0.25045 0.25088 0.25297 0.25590 0.26074 0.26507 0.27221 0.27518 0.27900 0.28437 0.29185 0.29544 0.29970 0.30839 0.31515 0.31943 0.32692 0.33741 0.34232 0.35583 0.36210 0.38044 0.38246 0.38907 0.39498 0.39819 0.41541 0.42425 0.43201 0.43495 0.44648 0.45599 0.46261 0.46883 0.48206 0.49068 0.49517 0.50092 0.50184 0.51095 0.51835 0.52620 0.53020 0.53208 0.53912 0.54779 0.55316 0.56460 0.56874 0.57831 0.58941 0.59348 0.59542 0.60661 0.61850 0.62550 0.63430 0.64177 0.64363 0.65440 0.66262 0.67059 0.67178 0.68398 0.68963 0.70134 0.71418 0.72592 0.73914 0.75411 0.76026 0.77007 0.77738 0.78332 0.79132 0.80412 0.81329 0.82547 0.82810 0.83429 0.84280 0.84997 0.85596 0.86960 0.87924 0.88353 0.89318 0.89707 0.90517 0.91061 0.91830 0.92289 0.93019 0.93251 0.94165 0.95131 0.96306 0.97170 0.97443 0.98218 0.99059 0.99907 1.00600 1.00907 1.01393 1.02417 1.02718 1.03659 1.04132 1.04800 1.04988 1.05617 1.06125 1.07950 1.08102 1.08234 1.09153 1.09598 1.10760 1.11564 1.12056 1.12702 1.13949 1.14216 1.14820 1.16079 1.16293 1.17965 1.18297 1.18955 1.19904 1.21273 1.21358 1.22737 1.23096 1.24513 1.24870 1.26230 1.26363 1.27184 1.27895 1.28503 1.29995 1.30402 1.31681 1.32181 1.32469 1.33261 1.33573 1.34633 1.35094 1.36144 1.36665 1.38158 1.38836 1.39225 1.39590 1.40200 1.41486 1.41988 1.42941 1.44334 1.44926 1.45370 1.45861 1.47698 1.48643 1.49229 1.50884 1.51379 1.51853 1.52333 1.53159 1.54267 1.54636 1.55572 1.55694 1.57322 1.57634 1.58926 1.60466 1.61103 1.62992 1.64052 1.64215 1.66552 1.68142 1.69605 1.70323 1.70877 1.71691 1.73109 1.74372 1.75482 1.76738 1.78231 1.79636 1.83959 1.84691 1.85416 1.88169 1.90101 1.92214 1.94281 1.95678 1.98204 1.99118 1.99672 2.00812 2.05575 2.06205 2.09302 2.09748 2.12037 2.12844 2.14686 2.16010 2.19282 2.20241 2.22290 2.23401 2.25592 2.26454 2.28474 2.31159 2.32694 2.36471 2.38399 2.52215 2.56665 2.58512 2.62578 2.67793 2.68975 2.69979 2.70651 2.72458 2.74084 2.74992 2.76299 2.77597 2.78916 2.81525 2.83420 2.84588 2.86825 2.88588 2.90433 2.94427 3.00286 3.02779 3.04748 3.06640 3.08264 3.12401 3.15980 3.16599 3.17425 3.19263 3.20961 3.23758 3.24505 3.26192 3.26754 3.28520 3.29596 3.30661 3.31614 3.32404 3.33572 3.34291 3.35465 3.37076 3.38714 3.39031 3.39845 3.40481 3.41333 3.41850 3.41993 3.43375 3.43804 3.44843 3.45317 3.46217 3.46505 3.47532 3.49721 3.49866 3.50850 3.52690 3.53601 3.54871 3.56620 3.58427 3.60324 3.61652 3.63267 3.65090 3.69870 3.74448 3.80055 3.80710 3.81318 3.82262 3.83755 3.90937 3.92362 3.97686 3.99156 3.99961 4.01365 4.04124 4.06379 4.09539 4.11724 4.13023 4.14846 4.15540 4.16957 4.17427 4.18064 4.19041 4.21491 4.23600 4.24902 4.26551 4.27778 4.29940 4.31617 4.33314 4.34233 4.34600 4.35511 4.37595 4.39383 4.44524 4.61156 4.61874 4.61970 4.62577 4.63175 4.63842 4.65626 4.67502 4.68313 4.69033 4.70457 4.71085 4.73699 4.74199 4.76674 4.77504 4.78641 4.79721 4.80352 4.80875 4.82535 4.82961 4.85072 4.86427 4.87617 4.88484 4.89256 4.90149 4.94230 4.96176 4.97688 4.99042 5.03158 5.03958 5.05132 5.07976 5.08542 5.08944 5.10702 5.12211 5.13011 5.13462 5.14453 5.15977 5.17011 5.18068 5.18829 5.20746 5.22504 5.23046 5.23936 5.24779 5.25472 5.27120 5.27153 5.28555 5.29192 5.30026 5.30821 5.31199 5.33164 5.33496 5.33809 5.34753 5.36641 5.37352 5.38394 5.39447 5.39954 5.41096 5.43346 5.43521 5.44709 5.45935 5.46383 5.47041 5.47916 5.49421 5.51866 5.52454 5.53275 5.54737 5.55913 5.57158 5.58288 5.58741 5.59143 5.60230 5.60766 5.62127 5.62485 5.65476 5.66408 5.68507 5.69653 5.71781 5.73523 5.75062 5.75537 5.75984 5.76664 5.78609 5.79181 5.80570 5.83813 5.85881 5.87323 5.90270 5.96055 6.08964 6.41876 6.45542 6.51238 6.52312 6.56527 6.60144 6.64642 6.64829 6.65204 6.66529 6.67806 6.71405 6.74104 6.74839 6.77270 6.78984 6.87196 6.87398 6.89073 6.90483 6.92675 6.93914 6.96402 6.97258 6.98196 6.99226 7.00566 7.01372 7.02372 7.02749 7.02807 7.05834 7.07083 7.08296 7.09133 7.10034 7.13972 7.15931 7.17701 7.23867 7.33050 7.36775 7.45535 7.46232 7.48958 7.64895 8.00122 8.03474 14.33754 14.34747 14.34838 14.37806 14.38152 14.38819 14.39336 14.39439 14.39941 14.40462 14.40728 14.40989 14.41740 14.42631 14.43262 14.43719 14.44142 14.44640 14.44976 14.45696 14.46368 14.46657 14.47341 14.48196 14.50501 14.52078 14.60803 14.63852 14.64780 14.65151 14.65729 14.67498 14.68219 14.68618 14.70190 14.79127 14.94141 15.00495 15.01517 15.01844 15.04926 15.05887 15.07616 15.07801 15.09259 16.02329 19.34538 19.34948 19.36592 19.37948 19.38665 19.39389 19.41196 19.41753 19.45725 19.47081 19.49363 19.56511 19.58937 19.60738 19.63591 49.97742 49.99023 50.02537 50.03276 50.03660 50.05231 50.05930 50.07900 50.09940 66.98954 67.07996 67.08866 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 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.123609 -0.364718 -0.374201 -0.446856 -1.127687 0.647212 0.599424 0.271940 0.270239 0.263180 -0.681941 0.399949 -0.826022 0.428868 0.255375 0.398158 -0.763330 0.489161 -0.770364 0.479216 -0.513584 0.252092 -0.620348 0.380918 0.230316 -0.632843 0.370409 0.261364 -0.623666 0.350206 0.273923 -0.00000 6.6298 -2.4524 -0.2676 7.0739 -75.6115 -80.2671 -82.2264 3.5576 0.1587 1.8539 3.7568 -0.8987 -2.8581 3.5576 0.1587 1.8539 111.2707 -44.0910 13.6254 12.7932 17.7087 -17.0697 23.4926 3.5051 -18.1257 -7.4771 -1803.2173 -1219.7171 -764.1326 -90.9054 -31.6212 104.7303 61.2681 72.0636 -17.3971 -602.2666 -413.9620 -369.9782 -13.1472 -27.1902 -31.3189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF59 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.04524 RMSD=3.000e-09 Dipole=0.7417014,2.672825,-0.2267277 Quadrupole=1.5238355,-0.9337271,-0.5901084,2.5041001,-2.6817849,-0.2403318 PG=C01 [X(B1F3H18O9)] 0 0.7618659978 -1.7654276668 -0.1242013353 0 2.0887036203 -2.1020810921 -0.2560503581 0 -0.1258846672 -2.7910696771 -0.41492397 0 0.4881384422 -1.2600759426 1.180815305 0 0.5042813146 -0.6382047546 -1.1235197685 0 -0.3129017152 -0.0424697685 -0.9879387378 0 1.3249081298 -0.0845311517 -1.3268653219 0 -2.7785608534 1.7739317351 2.1667654247 0 2.3386648547 3.6012203998 0.4097576923 0 -2.0285892282 -2.3134308161 -0.9351371073 0 2.6167335773 0.7858716074 -1.5433961135 0 2.5647836945 1.5818761447 -0.9720033114 0 -1.5366608216 0.8927144404 -0.9236298321 0 -1.2384586508 1.7305993423 -1.343142701 0 3.389434267 0.2792703909 -1.2700777212 0 -1.812988951 1.1299362922 -0.0115636576 0 1.8431006974 2.8722283279 0.0235865404 0 1.4108916203 2.3776075029 0.7827862193 0 -2.0786526725 1.2632665128 1.748823284 0 -2.2524416855 0.2925802272 1.9416394622 0 -2.7985737247 -1.7626834785 -0.7330132868 0 -2.6071453205 -0.9023615228 -1.1344262668 0 -0.2758846734 3.1453365998 -1.7836414529 0 0.5140000167 3.189827392 -1.2089728405 0 0.0214075825 3.3308803845 -2.6791343805 0 -2.3403796523 -1.3268729672 1.9575529258 0 -2.644514825 -1.5780081669 1.0566811759 0 -1.4320479117 -1.6560311763 1.999130492 0 0.6944659847 1.4544760044 1.8987813875 0 -0.2773835795 1.5363955145 1.9674294149 0 0.8425765638 0.5018890611 1.788211777