Gaussian 16 GINC-CIBELES2-125 LAMSABHI Optimization 5H2O-BF3/ CONF28 gas EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7275,1.6393,-.9836;2.0766,1.3666,.1466;2.8255,1.0821,-.3826;1.9293,-2.5631,.9774;1.3228,-2.3153,.266;2.1067,.8349,.9958;1.4791,-3.2606,1.457;-.1108,.8613,-.9216;.8082,1.1052,-.4956;-2.0212,2.6558,-1.1325;-2.6538,2.0646,-1.5534;-2.3949,2.8532,-.2699;1.9622,-.1606,2.2609;2.0446,-1.0659,1.8889;1.0324,-.0895,2.4955;-.7912,-.4117,-.4075;.0145,-1.4674,-.8226;-.8579,-.3636,.9778;-2.0427,-.4511,-.9725; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070933/Gau-808.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070933/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF28/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 5H2O-BF3/ CONF28 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 2 4 4 4 5 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 14 17 13 9 16 11 12 14 15 17 18 19 0.9948 1.652 0.9601 1.0023 1.4455 0.9671 0.9587 1.7567 1.9014 1.6163 1.0419 1.5322 0.9627 0.9606 0.9822 0.9616 1.3914 1.3878 1.3737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 5 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 17 6 9 9 7 14 14 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 106.6393 112.7045 107.8669 105.0653 101.7996 113.0368 112.9076 113.287 116.6838 100.1442 110.4965 105.2549 105.2913 103.405 103.9875 105.8477 109.1152 106.8832 110.6074 112.5245 111.5794 124.468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 8 4 2 2 4 8 4 2 2 4 1 5 6 9 14 1 5 6 9 14 10 17 13 8 13 10 17 13 8 13 19 2 16 4 1 19 2 16 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 166.5848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.0666 170.9339 176.5421 167.6864 181.4775 191.2907 178.4324 178.7201 178.2986 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 3 3 6 6 3 3 9 9 5 5 7 7 7 14 9 9 16 16 1 1 1 9 9 9 8 18 19 2 2 2 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 16 16 16 8 8 8 8 13 13 13 13 13 13 13 13 17 17 10 10 10 10 16 16 16 16 16 16 17 17 17 1 16 1 16 14 15 14 15 6 15 6 15 16 16 11 12 11 12 17 18 19 17 18 19 5 5 5 -128.3272 98.4702 115.0213 -18.1812 -48.1911 -155.6714 70.9273 -36.5529 -44.1954 61.4314 -154.4351 -48.8083 89.4941 -25.4045 179.8073 -71.6899 -44.7421 63.7607 159.1744 -81.7736 39.0217 -67.1484 51.9036 172.699 97.4229 -20.6387 -146.1824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 559.6218283722 19 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= 258 RedAO= T EigKep= 2.51D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 25 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00206 0.00287 0.00412 0.00506 0.00866 0.00921 0.01292 0.01571 0.01674 0.02134 0.02260 0.02503 0.03638 0.03809 0.04466 0.05277 0.05757 0.05833 0.06492 0.07097 0.07747 0.08011 0.08289 0.09075 0.10085 0.10928 0.11146 0.11318 0.12734 0.13322 0.14381 0.15166 0.15808 0.20028 0.22710 0.24475 0.28734 0.39552 0.42522 0.44559 0.47709 0.48913 0.50031 0.50585 0.53403 0.54806 0.55193 0.55387 0.55648 0.56514 -3.40947995e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.87574 3.20093 1.81801 1.89128 2.83367 1.83581 1.81668 3.42686 3.48130 3.12174 1.94460 2.90972 1.83066 1.81900 1.85035 1.82778 2.63533 2.64278 2.62351 1.87426 2.06719 1.87238 1.85879 1.79875 2.22678 1.95803 1.92968 2.01934 1.67907 2.14763 1.85986 1.84923 1.78621 1.81030 1.86328 1.89080 1.84730 1.93622 1.97241 1.94782 2.25831 2.75746 2.86575 2.91908 3.10040 2.79407 3.17531 3.27303 3.14706 3.07464 3.15018 -2.10020 1.97481 2.06877 -0.13940 -0.89097 -2.75185 1.30754 -0.55335 -1.10840 0.69683 3.08152 -1.39644 2.26703 -0.07556 -2.61267 -0.70528 -0.36054 1.54685 2.76019 -1.43673 0.65443 -1.27304 0.81322 2.90439 1.56616 -0.49048 -2.69327 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -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 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00005 -0.00000 -0.00004 0.00003 -0.00002 -0.00000 -0.00008 0.00045 0.00022 -0.00001 -0.00004 -0.00000 -0.00000 -0.00000 -0.00001 -0.00005 0.00003 0.00003 -0.00001 0.00010 0.00006 0.00001 0.00008 -0.00001 -0.00006 -0.00002 -0.00002 -0.00003 -0.00027 0.00001 -0.00017 0.00002 0.00002 0.00005 -0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00005 0.00007 -0.00002 -0.00004 0.00007 0.00010 -0.00005 0.00018 -0.00009 -0.00006 0.00011 0.00013 0.00025 -0.00000 0.00012 -0.00023 -0.00022 -0.00010 -0.00009 -0.00020 -0.00019 -0.00039 -0.00038 0.00067 0.00066 0.00023 0.00017 0.00012 0.00006 -0.00007 -0.00004 -0.00009 -0.00019 -0.00016 -0.00021 -0.00050 -0.00053 -0.00047 0.00002 -0.00018 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00004 0.00009 -0.00016 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00005 0.00004 -0.00003 -0.00002 0.00012 -0.00019 -0.00002 0.00004 -0.00009 -0.00011 -0.00004 0.00007 0.00017 -0.00003 0.00001 0.00015 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00007 0.00011 -0.00015 0.00004 0.00006 -0.00009 -0.00005 0.00010 0.00013 -0.00005 -0.00014 0.00013 0.00025 0.00021 0.00033 -0.00007 -0.00010 -0.00000 -0.00004 -0.00006 -0.00005 0.00005 0.00006 -0.00020 -0.00005 -0.00019 -0.00003 -0.00020 -0.00005 0.00000 0.00001 -0.00003 -0.00012 -0.00011 -0.00015 -0.00001 0.00001 -0.00001 0.00003 -0.00023 -0.00000 -0.00002 0.00004 -0.00003 -0.00001 -0.00004 0.00054 0.00006 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00011 0.00007 0.00000 -0.00003 0.00022 -0.00013 -0.00001 0.00013 -0.00010 -0.00017 -0.00006 0.00006 0.00014 -0.00030 0.00002 -0.00002 0.00001 0.00002 0.00004 -0.00003 -0.00001 0.00002 0.00003 -0.00006 0.00002 0.00019 -0.00017 -0.00001 0.00013 0.00000 -0.00009 0.00028 0.00003 -0.00011 -0.00003 0.00026 0.00050 0.00021 0.00044 -0.00030 -0.00032 -0.00010 -0.00012 -0.00026 -0.00024 -0.00033 -0.00032 0.00048 0.00061 0.00004 0.00014 -0.00009 0.00001 -0.00007 -0.00003 -0.00012 -0.00031 -0.00028 -0.00036 -0.00051 -0.00052 -0.00048 1.87577 3.20070 1.81801 1.89126 2.83371 1.83578 1.81667 3.42683 3.48184 3.12180 1.94459 2.90970 1.83064 1.81899 1.85034 1.82777 2.63522 2.64286 2.62352 1.87424 2.06741 1.87225 1.85878 1.79888 2.22669 1.95787 1.92961 2.01940 1.67921 2.14733 1.85988 1.84921 1.78622 1.81032 1.86332 1.89077 1.84729 1.93624 1.97244 1.94776 2.25833 2.75765 2.86558 2.91908 3.10053 2.79407 3.17522 3.27330 3.14709 3.07453 3.15015 -2.09994 1.97531 2.06898 -0.13896 -0.89127 -2.75218 1.30744 -0.55347 -1.10865 0.69659 3.08118 -1.39676 2.26750 -0.07495 -2.61264 -0.70515 -0.36062 1.54686 2.76012 -1.43676 0.65431 -1.27335 0.81295 2.90402 1.56565 -0.49100 -2.69375 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.001553 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.700638e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 4 4 4 5 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 14 17 13 9 16 11 12 14 15 17 18 19 0.9926 1.6939 0.9621 1.0008 1.4995 0.9715 0.9613 1.8134 1.8422 1.652 1.029 1.5398 0.9687 0.9626 0.9792 0.9672 1.3946 1.3985 1.3883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 5 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 17 6 9 9 7 14 14 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 107.3874 118.4412 107.2793 106.5008 103.0608 127.5853 112.1871 110.5622 115.6999 96.2036 123.0502 106.5621 105.953 102.342 103.7227 106.7579 108.3348 105.8423 110.9374 113.0106 111.6021 129.3914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 A26 A27 A28 A29 A30 A31 8 4 2 2 4 8 4 2 2 1 5 6 9 14 1 5 6 9 10 17 13 8 13 10 17 13 8 19 2 16 4 1 19 2 16 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 157.9909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.1951 167.251 177.6399 160.0883 181.9318 187.5305 180.3131 176.1639 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 3 3 6 6 3 3 9 9 5 5 7 7 7 14 9 9 16 16 1 1 1 9 9 9 8 18 2 2 2 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 16 16 8 8 8 8 13 13 13 13 13 13 13 13 17 17 10 10 10 10 16 16 16 16 16 16 17 17 1 16 1 16 14 15 14 15 6 15 6 15 16 16 11 12 11 12 17 18 19 17 18 19 5 5 -120.3326 113.1484 118.5317 -7.9873 -51.0486 -157.6695 74.9164 -31.7045 -63.5065 39.9255 176.5579 -80.01 129.891 -4.3294 -149.6952 -40.4098 -20.6572 88.6282 158.147 -82.3187 37.4962 -72.9399 46.5943 166.4092 89.7343 -28.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0178258656 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.7275,1.6393,-.9836;2.0766,1.3666,.1466;2.8255,1.0821,-.3826;1.9293,-2.5631,.9774;1.3228,-2.3153,.266;2.1067,.835,.9958;1.4791,-3.2606,1.457;-.1108,.8613,-.9216;.8082,1.1052,-.4956;-2.0212,2.6558,-1.1325;-2.6538,2.0646,-1.5533;-2.3949,2.8532,-.2699;1.9622,-.1606,2.2609;2.0446,-1.0659,1.8889;1.0324,-.0895,2.4955;-.7912,-.4117,-.4075;.0145,-1.4674,-.8226;-.8579,-.3636,.9778;-2.0427,-.4511,-.9725; 0.000000 3.035565 0.000000 3.646327 0.960119 0.000000 5.344521 4.019260 3.992502 0.000000 4.626424 3.760168 3.771079 0.967130 0.000000 3.549269 1.002326 1.574045 3.402733 3.327338 0.000000 5.902063 4.846148 4.904666 0.958750 1.528579 4.168952 0.000000 0.994782 2.486119 2.993475 4.415189 3.681811 2.931518 5.017454 0.000000 1.697623 1.445502 2.020561 4.108868 3.541824 1.995789 4.829378 1.041865 0.000000 1.651959 4.482163 5.150657 6.877088 6.152180 4.988392 7.345809 2.629550 3.288702 0.000000 2.053305 5.074798 5.688480 6.987442 6.189199 5.538231 7.382429 2.883433 3.744988 0.962742 0.000000 2.182397 4.730483 5.513792 7.042030 6.389156 5.093049 7.440986 3.099943 3.656009 0.960552 1.528453 0.000000 4.582663 2.610705 3.045908 2.724086 3.005239 1.616348 3.238796 3.933131 3.245358 5.942608 6.388072 5.871302 0.000000 4.822214 2.992250 3.222274 1.756691 2.171667 2.101103 2.307232 4.032152 3.453712 6.285727 6.612412 6.303075 0.982187 0.000000 4.264959 2.954305 3.587631 3.037743 3.163761 2.063452 3.366608 3.726541 3.228677 5.479354 5.883988 5.296529 0.961566 1.531620 0.000000 2.131296 3.419576 3.913120 3.734614 2.923374 3.452656 4.092281 1.532212 2.206104 3.383469 3.303650 3.640073 3.842479 3.707197 3.443358 0.000000 3.198146 3.636338 3.820344 2.847221 1.901417 3.603377 3.249157 2.334130 2.712035 4.608780 4.486514 4.977780 3.874185 3.410994 3.734252 1.391433 0.000000 2.806330 3.506528 4.184273 3.550531 3.011861 3.197730 3.752854 2.380370 2.665406 3.863056 3.940553 3.777132 3.104922 3.122180 2.439622 1.387756 2.284998 0.000000 2.469714 4.639479 5.137888 4.902950 4.041692 4.769179 5.118452 2.336069 3.282866 3.111071 2.653185 3.396464 5.155431 5.027099 4.649085 1.373682 2.299459 2.283666 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.9405,.789,-.3664;.7172,2.199,-.7702;1.1643,2.2334,-1.6192;3.0908,-1.013,-.3192;2.2036,-1.2517,-.6215;1.4073,1.9354,-.0928;3.3598,-1.7315,.2557;-1.0562,.4589,-.6802;-.3383,1.212,-.7351;-3.4748,.9606,.2215;-3.8001,.0612,.1114;-3.4568,1.1084,1.1704;2.4094,1.2762,.9907;2.7843,.4836,.5481;1.8141,.9129,1.6527;-.6278,-.8525,-.0136;.3241,-1.415,-.8583;-.0744,-.5718,1.2277;-1.7552,-1.6292,.0999; 1.4708099 0.7463008 0.5954653 -24.64961 -24.64446 -24.64232 -19.18323 -19.17591 -19.15625 -19.14703 -19.13751 -6.86576 -1.20852 -1.16457 -1.16064 -1.08411 -1.06899 -1.04843 -1.03997 -1.02255 -0.60918 -0.59639 -0.58976 -0.56990 -0.56079 -0.54723 -0.53359 -0.51141 -0.50218 -0.46078 -0.44819 -0.42939 -0.42350 -0.42035 -0.41121 -0.40262 -0.39589 -0.38764 -0.37739 -0.37073 -0.36388 -0.35612 -0.34047 -0.33218 -0.02647 -0.00760 0.02031 0.03188 0.05519 0.07191 0.07325 0.09259 0.11151 0.11506 0.11777 0.12996 0.14196 0.14431 0.14761 0.15077 0.16205 0.16857 0.17117 0.17595 0.19521 0.20782 0.21430 0.21988 0.22829 0.23473 0.24196 0.25371 0.25986 0.26753 0.27534 0.28425 0.29212 0.29896 0.30180 0.30730 0.32199 0.32716 0.33377 0.34088 0.35930 0.37303 0.38211 0.39168 0.41490 0.42049 0.44884 0.46095 0.47531 0.48389 0.49177 0.50586 0.51215 0.52602 0.55315 0.55497 0.56351 0.56765 0.58813 0.61302 0.62724 0.64830 0.66311 0.74909 0.89331 0.89530 0.93623 0.93828 0.95304 0.96379 0.98111 0.98418 0.99590 0.99910 1.01520 1.03150 1.06718 1.08123 1.08448 1.09248 1.16131 1.19700 1.22240 1.24595 1.24936 1.25703 1.29327 1.30951 1.32788 1.33429 1.34518 1.36343 1.36763 1.37799 1.38654 1.39705 1.40431 1.41013 1.43168 1.44357 1.45343 1.45940 1.47930 1.50827 1.52173 1.56106 1.56802 1.58226 1.60536 1.63150 1.65243 1.66781 1.68831 1.72600 1.78864 1.79844 1.89383 1.93420 1.95662 1.97199 1.99696 1.99960 2.00994 2.02999 2.06635 2.10809 2.19500 2.24815 2.26108 2.28469 2.32038 2.35733 2.37886 2.42162 2.52981 2.54925 2.55753 2.61409 2.63625 2.68072 2.71427 2.78364 2.79749 2.83680 3.06302 3.08168 3.09639 3.10125 3.11929 3.13106 3.16535 3.20550 3.21336 3.24957 3.27759 3.28664 3.30423 3.32928 3.43619 3.58830 3.64591 3.67930 3.70696 3.77935 3.78255 3.80020 3.80289 3.81739 3.82446 3.83602 3.84477 3.85375 3.89071 3.89382 3.90747 3.91642 3.97201 3.98791 4.09520 4.26996 4.28832 4.39239 4.64507 4.66097 4.94510 4.97218 4.97479 5.00045 5.04824 5.31150 5.34263 5.37469 5.39531 5.49460 5.56644 5.62187 5.65025 5.65282 5.80333 6.30495 6.31110 6.35965 6.38890 6.40939 6.44559 6.47024 6.59719 6.65744 14.56041 49.83565 49.86422 49.87496 49.91944 49.94033 66.82922 66.83625 66.84753 1-A. -1.3497 1.1337 0.8814 1.9708 -46.4556 -58.5811 -50.9987 -6.6632 -4.5645 -3.2623 5.5562 -6.5693 1.0132 -6.6632 -4.5645 -3.2623 -52.0162 -17.9489 1.0728 15.7273 -25.6553 24.4677 -4.6284 11.5239 -1.6130 -21.8880 -1257.9323 -611.3741 -194.4403 -27.1871 -40.9946 -38.7371 -17.0699 -18.8559 -9.7391 -317.4938 -234.3687 -116.0012 -19.4966 -20.5556 -2.0022 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6315,1.6178,-1.0843;2.1279,1.3645,.191;2.9629,1.1941,-.2555;1.9535,-2.536,.8706;1.2044,-2.356,.2789;2.1246,.826,1.0346;1.8878,-3.462,1.1204;-.0504,.8215,-.9685;.8532,1.0593,-.5374;-2.0646,2.5009,-1.273;-2.6649,1.7449,-1.1915;-2.3636,3.1585,-.6368;1.798,-.1861,2.2988;1.9651,-1.0924,1.968;.8339,-.1377,2.3585;-.8299,-.3239,-.2968;-.1628,-1.506,-.6167;-.8275,-.1067,1.0847;-2.1142,-.2666,-.8209; 0.000000 3.050437 0.000000 3.712960 0.962051 0.000000 5.268629 3.963091 4.024986 0.000000 4.584762 3.834404 3.997629 0.971467 0.000000 3.565490 1.000823 1.581975 3.370295 3.397431 0.000000 6.083772 4.921012 4.972737 0.961345 1.548694 4.295328 0.000000 0.992597 2.526722 3.118779 4.320993 3.636899 2.956822 5.144769 0.000000 1.677978 1.499515 2.132650 4.014850 3.528967 2.035124 4.925482 1.029037 0.000000 1.693860 4.583903 5.293259 6.790490 6.056720 5.067496 7.543594 2.640108 3.336650 0.000000 2.040162 5.002724 5.731598 6.626343 5.826724 5.360862 7.292722 2.781753 3.643517 0.968742 0.000000 2.360960 4.906941 5.689994 7.303278 6.631662 5.327145 8.061863 3.304958 3.842516 0.962573 1.548104 0.000000 4.538902 2.637356 3.128268 2.754287 3.023371 1.651951 3.482562 3.886751 3.238363 5.907353 5.985646 6.092877 0.000000 4.837814 3.036555 3.341832 1.813418 2.242422 2.139360 2.517801 4.043335 3.484671 6.297176 6.282493 6.602539 0.979165 0.000000 4.133084 2.937602 3.624886 3.036349 3.063134 2.085066 3.700595 3.573704 3.133594 5.343342 5.328062 5.482829 0.967218 1.530883 0.000000 2.104686 3.440573 4.085501 3.742205 2.932463 3.438578 4.386615 1.539758 2.191804 3.233667 2.906444 3.820322 3.696226 3.678634 3.139068 0.000000 3.193234 3.760294 4.146216 2.784227 1.842226 3.660187 3.323923 2.356668 2.760327 4.483609 4.142374 5.157684 3.753262 3.373409 3.423085 1.394555 0.000000 2.777984 3.420191 4.225538 3.698807 3.136364 3.096288 4.316431 2.383572 2.610656 3.726798 3.462067 3.998186 2.893670 3.090334 2.093696 1.398500 2.300966 0.000000 2.412240 4.656229 5.313222 4.955621 4.072871 4.754368 5.476818 2.337812 3.262547 2.804607 2.118200 3.439113 5.004450 5.010099 4.337830 1.388304 2.320731 2.304947 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.8714,.8274,-.5338;.8271,2.2397,-.7024;1.3223,2.4573,-1.498;3.0598,-1.0268,-.4767;2.1592,-1.3552,-.6344;1.4842,1.9173,-.0199;3.6117,-1.8009,-.334;-.9795,.4754,-.7904;-.2589,1.21,-.7963;-3.4581,.8009,.0585;-3.4577,-.1326,.3173;-3.7379,1.3001,.8325;2.3444,1.0956,1.1263;2.7959,.367,.653;1.6478,.6478,1.626;-.6407,-.7857,.0255;.3229,-1.4866,-.6992;-.1381,-.3844,1.2674;-1.8337,-1.4832,.1581; 1.5232256 0.7454760 0.6086805 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 2.23D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -5.31011990e-01 4.46051246e-01 3.46785069e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.001375797 -0.001928079 0.000335575 0.000207732 0.001471904 0.000370450 0.002983905 0.000343089 -0.001235877 0.003085614 0.002191123 0.001112409 -0.004017518 0.001127097 -0.004254893 0.001309475 -0.000125049 0.000573177 -0.000993360 -0.003773445 0.001523978 0.000992086 0.003417051 -0.000856479 -0.003342040 -0.001450024 -0.001184586 0.002438040 0.000520711 -0.001042535 -0.002848415 -0.002182966 -0.001624260 -0.001907873 0.001679786 0.003023377 0.002015709 0.001698993 0.000026428 0.000347168 -0.001729387 0.000353089 -0.004057454 -0.000315908 0.001226445 0.000856360 0.000496019 -0.002514661 0.006602841 -0.006279756 -0.000424982 0.002015852 0.001968949 0.008783547 -0.007063918 0.002869894 -0.004190203 0.008783547 0.002763625 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.068000949760 -707.068001660223 -0.000000710463 -707.068001658143 0.000000002080 -707.068001670376 -0.000000012233 -707.068001670751 -0.000000000374 -707.068001670754 -0.000000000004 -707.068001671 6 7.049447063131e+02 -2.802724009532e+03 8.286009917518e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT8711.500S Fri Apr 21 22:35:59 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.510990 -0.714846 0.283532 -0.608194 0.313104 0.440647 0.273590 -0.898564 0.561090 -0.552876 0.291612 0.280740 -0.634256 0.403060 0.263459 0.869740 -0.389488 -0.336086 -0.357255 0.00000 -24.65871 -24.65461 -24.65322 -19.18702 -19.17236 -19.15320 -19.14319 -19.13005 -6.87951 -1.21519 -1.17381 -1.16886 -1.08687 -1.06010 -1.04327 -1.03361 -1.01546 -0.61676 -0.60320 -0.58009 -0.56582 -0.56127 -0.54600 -0.53131 -0.51781 -0.50923 -0.45843 -0.44045 -0.43145 -0.42800 -0.42252 -0.41626 -0.40604 -0.40202 -0.38748 -0.38112 -0.37706 -0.36311 -0.35463 -0.33627 -0.32591 -0.01999 -0.00240 0.02171 0.03783 0.05012 0.07143 0.08556 0.09027 0.11006 0.12118 0.12513 0.12961 0.14321 0.14862 0.15211 0.15952 0.16527 0.17032 0.17653 0.18156 0.18602 0.20194 0.21119 0.22187 0.22561 0.23600 0.24247 0.25437 0.26057 0.26461 0.27191 0.28014 0.28566 0.29802 0.30218 0.30883 0.32343 0.32829 0.33767 0.34304 0.36519 0.37440 0.38391 0.39577 0.40585 0.42302 0.44618 0.46191 0.47441 0.47790 0.49233 0.49935 0.50892 0.52538 0.55227 0.56222 0.56744 0.58003 0.58902 0.60723 0.62669 0.64229 0.66227 0.74972 0.89390 0.90896 0.93013 0.95362 0.96753 0.97617 0.97991 0.98827 1.00170 1.00378 1.01715 1.03163 1.06581 1.07891 1.08324 1.09538 1.13796 1.20464 1.23457 1.23886 1.25556 1.26897 1.29549 1.30451 1.32274 1.33787 1.34533 1.35570 1.37365 1.37851 1.38026 1.38375 1.40015 1.42042 1.43508 1.44007 1.44539 1.45918 1.47914 1.49641 1.52047 1.54612 1.56856 1.57357 1.60392 1.60825 1.67397 1.68723 1.70330 1.72012 1.77141 1.80058 1.86298 1.94725 1.95581 1.97715 2.01533 2.02064 2.04168 2.07238 2.08002 2.09335 2.19343 2.20891 2.25920 2.26710 2.30374 2.36052 2.37326 2.39734 2.45947 2.47977 2.53087 2.58799 2.65574 2.66329 2.70343 2.74593 2.76660 2.81679 3.06921 3.07621 3.10605 3.11203 3.13117 3.13436 3.17101 3.20196 3.22527 3.25480 3.27740 3.28441 3.30346 3.33224 3.41426 3.61715 3.65497 3.68755 3.70917 3.75376 3.77690 3.78518 3.79565 3.81038 3.81511 3.83053 3.84849 3.85608 3.87643 3.89067 3.90856 3.91509 3.96174 3.97348 4.07431 4.24466 4.26155 4.36737 4.63813 4.65493 4.94691 4.95404 4.97334 5.00469 5.05164 5.31899 5.32990 5.37123 5.40786 5.44973 5.58515 5.61930 5.64113 5.64679 5.74395 6.29549 6.30449 6.35339 6.38992 6.40815 6.43617 6.46325 6.59674 6.65962 14.53550 49.83377 49.85778 49.87246 49.91294 49.93824 66.81939 66.82912 66.83685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.491034 -0.700556 0.283862 -0.623556 0.308569 0.409454 0.288731 -0.846985 0.556088 -0.562163 0.289638 0.282455 -0.599291 0.365071 0.270848 0.882554 -0.378117 -0.341065 -0.376570 0.00000 -2.39875314e-01 4.58114880e-01 -2.06368232e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6097 1.1644 -0.0525 1.3154 -44.4602 -53.5231 -54.2263 -9.9927 -8.7566 -3.1350 6.2763 -2.7866 -3.4897 -9.9927 -8.7566 -3.1350 -20.2771 -10.8221 -1.4888 13.8048 -17.5685 20.0911 -6.1040 7.6953 -8.3961 -17.9737 -1176.5069 -551.8742 -218.4017 -122.0468 -119.0944 -47.8744 -19.4034 -17.4649 -15.0986 -242.0312 -260.0480 -111.9453 5.5040 -40.2419 -0.5920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0680017 7.531E-9 1.024E-5 1.210111,6.729478,-7.939589,-6.4063093,-3.8905199,-2.8880866 C01 [X(B1F3H10O5)] 0.0724351 0.5096886 -0.0529713 -0.000006557 0.000020222 0.000002226 0.000009562 0.000013247 -0.000021270 0.000003909 0.000002043 0.000009747 -0.000003419 0.000005526 -0.000004936 0.000007115 -0.000008625 -0.000003205 -0.000008358 -0.000015705 0.000007056 -0.000001756 0.000002770 0.000001692 0.000014589 -0.000012815 0.000002466 -0.000012520 0.000008541 0.000000673 0.000008502 -0.000018176 -0.000002533 -0.000005082 0.000007137 -0.000001367 0.000003063 -0.000002542 0.000003538 0.000000928 0.000000263 -0.000011755 0.000001832 0.000004187 0.000010246 0.000001116 0.000002327 -0.000001206 -0.000016673 -0.000032243 -0.000019740 -0.000012931 0.000017642 0.000010938 0.000002463 0.000003280 0.000011413 0.000014219 0.000002922 0.000006018 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6315,1.6178,-1.0843;2.1279,1.3645,.191;2.9629,1.1941,-.2555;1.9535,-2.536,.8706;1.2044,-2.356,.2789;2.1246,.826,1.0346;1.8878,-3.462,1.1204;-.0504,.8215,-.9685;.8532,1.0593,-.5374;-2.0646,2.5009,-1.273;-2.6649,1.7449,-1.1915;-2.3636,3.1585,-.6368;1.798,-.1861,2.2988;1.9651,-1.0924,1.968;.8339,-.1377,2.3585;-.8299,-.3239,-.2968;-.1628,-1.506,-.6167;-.8275,-.1067,1.0847;-2.1142,-.2666,-.8209; Gaussian 16 GINC-CIBELES2-125 LAMSABHI Optimization 5H2O-BF3/ CONF28 gas EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6315,1.6178,-1.0843;2.1279,1.3645,.191;2.9629,1.1941,-.2555;1.9535,-2.536,.8706;1.2044,-2.356,.2789;2.1246,.826,1.0346;1.8878,-3.462,1.1204;-.0504,.8215,-.9685;.8532,1.0593,-.5374;-2.0646,2.5009,-1.273;-2.6649,1.7449,-1.1915;-2.3636,3.1585,-.6368;1.798,-.1861,2.2988;1.9651,-1.0924,1.968;.8339,-.1377,2.3585;-.8299,-.3239,-.2968;-.1628,-1.506,-.6167;-.8275,-.1067,1.0847;-2.1142,-.2666,-.8209; Optimization 5H2O-BF3/ CONF28 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF28/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 2 4 4 4 5 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 14 17 13 9 16 11 12 14 15 17 18 19 0.9926 1.6939 0.9621 1.0008 1.4995 0.9715 0.9613 1.8134 1.8422 1.652 1.029 1.5398 0.9687 0.9626 0.9792 0.9672 1.3946 1.3985 1.3883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 5 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 17 6 9 9 7 14 14 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 16 107.3874 118.4412 107.2793 106.5008 103.0608 127.5853 112.1871 110.5622 115.6999 96.2036 123.0502 106.5621 105.953 102.342 103.7227 106.7579 108.3348 105.8423 110.9374 113.0106 111.6021 129.3914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 8 4 2 2 4 8 4 2 2 4 1 5 6 9 14 1 5 6 9 14 10 17 13 8 13 10 17 13 8 13 19 2 16 4 1 19 2 16 4 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 157.9909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.1951 167.251 177.6399 160.0883 181.9318 187.5305 180.3131 176.1639 180.492 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 3 3 6 6 3 3 9 9 5 5 7 7 7 14 9 9 16 16 1 1 1 9 9 9 8 18 19 2 2 2 2 2 2 2 2 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 16 16 16 8 8 8 8 13 13 13 13 13 13 13 13 17 17 10 10 10 10 16 16 16 16 16 16 17 17 17 1 16 1 16 14 15 14 15 6 15 6 15 16 16 11 12 11 12 17 18 19 17 18 19 5 5 5 -120.3326 113.1484 118.5317 -7.9873 -51.0486 -157.6695 74.9164 -31.7045 -63.5065 39.9255 176.5579 -80.01 129.891 -4.3294 -149.6952 -40.4098 -20.6572 88.6282 158.147 -82.3187 37.4962 -72.9399 46.5943 166.4092 89.7343 -28.1027 -154.3132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00072 0.00194 0.00206 0.00323 0.00485 0.00553 0.00669 0.00801 0.00963 0.01286 0.01380 0.01414 0.01656 0.01764 0.01870 0.01983 0.02114 0.02320 0.02618 0.02850 0.03062 0.03369 0.03707 0.04211 0.06013 0.06595 0.06957 0.07648 0.08257 0.08794 0.09218 0.10302 0.11951 0.13433 0.16859 0.20243 0.25941 0.28304 0.31233 0.35242 0.40114 0.40620 0.45481 0.46941 0.50044 0.51249 0.51967 0.53949 0.54006 0.54285 Angle between quadratic step and forces= 69.48 degrees. 1 2 0.00103978 0.00000099 0.00000063 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.87574 3.20093 1.81801 1.89128 2.83367 1.83581 1.81668 3.42686 3.48130 3.12174 1.94460 2.90972 1.83066 1.81900 1.85035 1.82778 2.63533 2.64278 2.62351 1.87426 2.06719 1.87238 1.85879 1.79875 2.22678 1.95803 1.92968 2.01934 1.67907 2.14763 1.85986 1.84923 1.78621 1.81030 1.86328 1.89080 1.84730 1.93622 1.97241 1.94782 2.25831 2.75746 2.86575 2.91908 3.10040 2.79407 3.17531 3.27303 3.14706 3.07464 3.15018 -2.10020 1.97481 2.06877 -0.13940 -0.89097 -2.75185 1.30754 -0.55335 -1.10840 0.69683 3.08152 -1.39644 2.26703 -0.07556 -2.61267 -0.70528 -0.36054 1.54685 2.76019 -1.43673 0.65443 -1.27304 0.81322 2.90439 1.56616 -0.49048 -2.69327 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -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 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00011 -0.00087 -0.00001 0.00005 0.00045 -0.00002 0.00000 0.00032 0.00035 -0.00034 -0.00013 0.00013 -0.00002 0.00001 -0.00003 0.00001 -0.00012 0.00008 -0.00007 -0.00002 0.00079 -0.00051 -0.00006 0.00010 -0.00049 -0.00032 -0.00016 0.00029 0.00044 -0.00098 -0.00006 0.00017 -0.00005 0.00006 0.00008 -0.00007 -0.00007 0.00001 0.00004 0.00000 0.00052 0.00057 -0.00002 0.00012 0.00031 -0.00018 -0.00030 0.00093 0.00007 -0.00027 0.00011 0.00122 0.00158 0.00102 0.00138 -0.00108 -0.00119 -0.00035 -0.00045 -0.00058 -0.00062 -0.00030 -0.00034 0.00106 0.00196 -0.00027 -0.00014 -0.00029 -0.00016 -0.00027 -0.00025 -0.00032 -0.00061 -0.00059 -0.00066 -0.00200 -0.00197 -0.00202 0.00011 -0.00087 -0.00001 0.00005 0.00045 -0.00002 0.00000 0.00032 0.00035 -0.00034 -0.00013 0.00013 -0.00002 0.00001 -0.00003 0.00001 -0.00012 0.00008 -0.00007 -0.00002 0.00079 -0.00051 -0.00006 0.00009 -0.00049 -0.00032 -0.00016 0.00029 0.00044 -0.00098 -0.00006 0.00017 -0.00005 0.00006 0.00008 -0.00007 -0.00007 0.00001 0.00004 0.00000 0.00052 0.00057 -0.00002 0.00012 0.00031 -0.00018 -0.00030 0.00093 0.00007 -0.00027 0.00011 0.00122 0.00158 0.00102 0.00138 -0.00108 -0.00119 -0.00035 -0.00045 -0.00058 -0.00062 -0.00030 -0.00034 0.00106 0.00196 -0.00027 -0.00014 -0.00029 -0.00016 -0.00027 -0.00025 -0.00032 -0.00061 -0.00059 -0.00066 -0.00200 -0.00197 -0.00202 1.87585 3.20006 1.81800 1.89133 2.83412 1.83579 1.81668 3.42718 3.48165 3.12139 1.94446 2.90985 1.83064 1.81901 1.85033 1.82779 2.63521 2.64286 2.62344 1.87425 2.06798 1.87187 1.85873 1.79884 2.22629 1.95772 1.92952 2.01963 1.67951 2.14665 1.85980 1.84940 1.78616 1.81037 1.86336 1.89073 1.84723 1.93623 1.97245 1.94783 2.25882 2.75803 2.86572 2.91920 3.10071 2.79388 3.17501 3.27396 3.14713 3.07437 3.15029 -2.09898 1.97639 2.06979 -0.13802 -0.89205 -2.75304 1.30719 -0.55380 -1.10898 0.69622 3.08121 -1.39678 2.26809 -0.07361 -2.61295 -0.70542 -0.36083 1.54670 2.75992 -1.43698 0.65412 -1.27365 0.81264 2.90373 1.56416 -0.49246 -2.69529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000006 0.004147 0.001040 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.638466e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 562.1283008748 19 19 19 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) -0.0179910785 0.000000 3.050437 0.000000 3.712960 0.962051 0.000000 5.268629 3.963091 4.024986 0.000000 4.584762 3.834404 3.997629 0.971467 0.000000 3.565490 1.000823 1.581975 3.370295 3.397431 0.000000 6.083772 4.921012 4.972737 0.961345 1.548694 4.295328 0.000000 0.992597 2.526722 3.118779 4.320993 3.636899 2.956822 5.144769 0.000000 1.677978 1.499515 2.132650 4.014850 3.528967 2.035124 4.925482 1.029037 0.000000 1.693860 4.583903 5.293259 6.790490 6.056720 5.067496 7.543594 2.640108 3.336650 0.000000 2.040162 5.002724 5.731598 6.626343 5.826724 5.360862 7.292722 2.781753 3.643517 0.968742 0.000000 2.360960 4.906941 5.689994 7.303278 6.631662 5.327145 8.061863 3.304958 3.842516 0.962573 1.548104 0.000000 4.538902 2.637356 3.128268 2.754287 3.023371 1.651951 3.482562 3.886751 3.238363 5.907353 5.985646 6.092877 0.000000 4.837814 3.036555 3.341832 1.813418 2.242422 2.139360 2.517801 4.043335 3.484671 6.297176 6.282493 6.602539 0.979165 0.000000 4.133084 2.937602 3.624886 3.036349 3.063134 2.085066 3.700595 3.573704 3.133594 5.343342 5.328062 5.482829 0.967218 1.530883 0.000000 2.104686 3.440573 4.085501 3.742205 2.932463 3.438578 4.386615 1.539758 2.191804 3.233667 2.906444 3.820322 3.696226 3.678634 3.139068 0.000000 3.193234 3.760294 4.146216 2.784227 1.842226 3.660187 3.323923 2.356668 2.760327 4.483609 4.142374 5.157684 3.753262 3.373409 3.423085 1.394555 0.000000 2.777984 3.420191 4.225538 3.698807 3.136364 3.096288 4.316431 2.383572 2.610656 3.726798 3.462067 3.998186 2.893670 3.090334 2.093696 1.398500 2.300966 0.000000 2.412240 4.656229 5.313222 4.955621 4.072871 4.754368 5.476818 2.337812 3.262547 2.804607 2.118200 3.439113 5.004450 5.010099 4.337830 1.388304 2.320731 2.304947 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.8714,.8274,-.5338;.8271,2.2397,-.7024;1.3223,2.4573,-1.498;3.0598,-1.0268,-.4767;2.1592,-1.3552,-.6344;1.4842,1.9173,-.0199;3.6117,-1.8009,-.334;-.9795,.4754,-.7904;-.2589,1.21,-.7963;-3.4581,.8009,.0585;-3.4577,-.1326,.3173;-3.7379,1.3001,.8325;2.3444,1.0956,1.1263;2.7959,.367,.653;1.6478,.6478,1.626;-.6407,-.7857,.0255;.3229,-1.4866,-.6992;-.1381,-.3844,1.2674;-1.8337,-1.4832,.1581; 1.5232256 0.7454760 0.6086805 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= 258 RedAO= T EigKep= 2.23D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068001670757 -707.068001671 1 7.049447075188e+02 -2.802723979097e+03 8.286009601108e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.71D+01 1.05D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.04D+00 2.08D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 2.42D-02 1.75D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 8.15D-05 7.67D-04. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.40D-07 3.17D-05. 41 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.41D-10 8.99D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.15D-13 3.88D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 1.15D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-15 Solved reduced A of dimension 330 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.559 -0.870 55.765 -1.147 -0.072 51.032 70.838 -0.451 65.924 -2.001 0.263 63.541 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2463.600S Fri Apr 21 22:41:49 2023 -24.65871 -24.65461 -24.65322 -19.18702 -19.17236 -19.15320 -19.14319 -19.13005 -6.87951 -1.21519 -1.17381 -1.16886 -1.08687 -1.06010 -1.04327 -1.03361 -1.01546 -0.61676 -0.60320 -0.58009 -0.56582 -0.56127 -0.54600 -0.53131 -0.51781 -0.50923 -0.45843 -0.44045 -0.43145 -0.42800 -0.42252 -0.41626 -0.40604 -0.40202 -0.38748 -0.38112 -0.37706 -0.36311 -0.35463 -0.33627 -0.32591 -0.01999 -0.00240 0.02171 0.03783 0.05012 0.07143 0.08556 0.09027 0.11006 0.12118 0.12513 0.12961 0.14321 0.14862 0.15211 0.15952 0.16527 0.17032 0.17653 0.18156 0.18602 0.20194 0.21119 0.22187 0.22561 0.23600 0.24247 0.25437 0.26057 0.26461 0.27191 0.28014 0.28566 0.29802 0.30218 0.30883 0.32343 0.32829 0.33767 0.34304 0.36519 0.37440 0.38391 0.39577 0.40585 0.42302 0.44618 0.46191 0.47441 0.47790 0.49233 0.49935 0.50892 0.52538 0.55227 0.56222 0.56744 0.58003 0.58902 0.60723 0.62669 0.64229 0.66227 0.74972 0.89390 0.90896 0.93013 0.95362 0.96753 0.97617 0.97991 0.98827 1.00170 1.00378 1.01715 1.03163 1.06581 1.07891 1.08324 1.09538 1.13796 1.20464 1.23457 1.23886 1.25556 1.26897 1.29549 1.30451 1.32274 1.33787 1.34533 1.35570 1.37365 1.37851 1.38026 1.38375 1.40015 1.42042 1.43508 1.44007 1.44539 1.45918 1.47914 1.49641 1.52047 1.54612 1.56856 1.57357 1.60392 1.60825 1.67397 1.68723 1.70330 1.72012 1.77141 1.80058 1.86298 1.94725 1.95581 1.97715 2.01533 2.02064 2.04168 2.07238 2.08002 2.09335 2.19343 2.20891 2.25920 2.26710 2.30374 2.36052 2.37326 2.39734 2.45947 2.47977 2.53087 2.58799 2.65574 2.66329 2.70343 2.74593 2.76660 2.81679 3.06921 3.07621 3.10605 3.11203 3.13117 3.13436 3.17101 3.20196 3.22527 3.25480 3.27740 3.28441 3.30346 3.33224 3.41426 3.61715 3.65497 3.68755 3.70917 3.75376 3.77690 3.78518 3.79565 3.81038 3.81511 3.83053 3.84849 3.85608 3.87643 3.89067 3.90856 3.91509 3.96174 3.97348 4.07431 4.24466 4.26155 4.36737 4.63813 4.65493 4.94691 4.95404 4.97334 5.00469 5.05164 5.31899 5.32990 5.37123 5.40786 5.44973 5.58515 5.61930 5.64113 5.64679 5.74395 6.29549 6.30449 6.35339 6.38992 6.40815 6.43617 6.46325 6.59673 6.65962 14.53550 49.83377 49.85778 49.87246 49.91294 49.93824 66.81939 66.82912 66.83685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.491034 -0.700556 0.283862 -0.623556 0.308569 0.409454 0.288731 -0.846984 0.556088 -0.562164 0.289638 0.282455 -0.599291 0.365071 0.270848 0.882554 -0.378117 -0.341064 -0.376570 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F -0.007240 -0.026257 0.200138 0.009929 0.036627 0.882554 -0.378117 -0.341064 -0.376570 -0.00000 -2.39875725e-01 4.58114806e-01 -2.06361810e-02 6.45591929e+01 -8.69688039e-01 5.57648254e+01 -1.14679279e+00 -7.18322136e-02 5.10317072e+01 -2.9465 -0.0011 -0.0006 0.0007 4.0204 6.7923 25.7838 38.5829 57.7143 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7612 38.5822 57.7119 66.0515 88.1321 119.7324 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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) 0 1-A -707.0680017 3.121E-9 1.023E-5 0.1387893 0.1546755 -706.9133261 -706.9123819 -706.972699 1.2101112,6.7294786,-7.9395898,-6.4063102,-3.8905185,-2.8880864 C01 [X(B1F3H10O5)] 0.0724345 0.5096888 -0.052971 0.7127237 -0.4178951 0.1085335 -0.4135995 0.603159 -0.1204892 0.0703255 -0.0979721 0.3236776 -0.8625326 -0.1634194 -0.164231 -0.2290532 -0.7327451 0.1709349 -0.1647707 0.2016671 -0.9021962 0.2453573 0.0438833 0.0121263 0.0794518 0.323787 -0.0136802 -0.0266262 0.0041124 0.2836717 -0.6314178 0.1995824 -0.0046458 0.1519348 -0.6870752 -0.0523518 -0.0071785 -0.0641376 -0.6823582 0.4520704 -0.1899275 0.083823 -0.1697478 0.3766453 -0.0874567 0.1086632 -0.0964659 0.3768321 0.2562341 0.108681 -0.0981588 0.0977922 0.5843463 -0.357168 -0.0601242 -0.3975531 0.7981628 0.3076502 -0.0912626 -0.0183753 -0.0417245 0.2152299 0.0078841 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0.0017812 -0.5015772 -0.0511328 -0.0744122 0.0044071 -1.0449928 -1.037014 0.0593977 -0.2566019 0.0407047 -0.5762543 0.0374924 -0.2331494 0.0516745 -0.5312535 59.5226097|-3.7464244|59.0435351|3.919924|-2.3843917|52.7895806 -0.000006534 0.000020181 0.000002236 0.000009569 0.000013276 -0.000021278 0.000003916 0.000002040 0.000009744 -0.000003367 0.000005512 -0.000004930 0.000007066 -0.000008607 -0.000003221 -0.000008364 -0.000015730 0.000007074 -0.000001755 0.000002760 0.000001703 0.000014607 -0.000012767 0.000002460 -0.000012553 0.000008528 0.000000657 0.000008524 -0.000018139 -0.000002565 -0.000005106 0.000007081 -0.000001357 0.000003065 -0.000002521 0.000003556 0.000000919 0.000000277 -0.000011766 0.000001825 0.000004190 0.000010252 0.000001135 0.000002321 -0.000001202 -0.000016727 -0.000032185 -0.000019783 -0.000012896 0.000017573 0.000010912 0.000002466 0.000003291 0.000011489 0.000014210 0.000002918 0.000006018 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6315,1.6178,-1.0843;2.1279,1.3645,.191;2.9629,1.1941,-.2555;1.9535,-2.536,.8706;1.2044,-2.356,.2789;2.1246,.826,1.0346;1.8878,-3.462,1.1204;-.0504,.8215,-.9685;.8532,1.0593,-.5374;-2.0646,2.5009,-1.273;-2.6649,1.7449,-1.1915;-2.3636,3.1585,-.6368;1.798,-.1861,2.2988;1.9651,-1.0924,1.968;.8339,-.1377,2.3585;-.8299,-.3239,-.2968;-.1628,-1.506,-.6167;-.8275,-.1067,1.0847;-2.1142,-.2666,-.8209; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6315,1.6178,-1.0843;2.1279,1.3645,.191;2.9629,1.1941,-.2555;1.9535,-2.536,.8706;1.2044,-2.356,.2789;2.1246,.826,1.0346;1.8878,-3.462,1.1204;-.0504,.8215,-.9685;.8532,1.0593,-.5374;-2.0646,2.5009,-1.273;-2.6649,1.7449,-1.1915;-2.3636,3.1585,-.6368;1.798,-.1861,2.2988;1.9651,-1.0924,1.968;.8339,-.1377,2.3585;-.8299,-.3239,-.2968;-.1628,-1.506,-.6167;-.8275,-.1067,1.0847;-2.1142,-.2666,-.8209; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #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 5H2O-BF3/ CONF28 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 562.1283008748 19 19 19 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) -0.0179910785 0.000000 3.050437 0.000000 3.712960 0.962051 0.000000 5.268629 3.963091 4.024986 0.000000 4.584762 3.834404 3.997629 0.971467 0.000000 3.565490 1.000823 1.581975 3.370295 3.397431 0.000000 6.083772 4.921012 4.972737 0.961345 1.548694 4.295328 0.000000 0.992597 2.526722 3.118779 4.320993 3.636899 2.956822 5.144769 0.000000 1.677978 1.499515 2.132650 4.014850 3.528967 2.035124 4.925482 1.029037 0.000000 1.693860 4.583903 5.293259 6.790490 6.056720 5.067496 7.543594 2.640108 3.336650 0.000000 2.040162 5.002724 5.731598 6.626343 5.826724 5.360862 7.292722 2.781753 3.643517 0.968742 0.000000 2.360960 4.906941 5.689994 7.303278 6.631662 5.327145 8.061863 3.304958 3.842516 0.962573 1.548104 0.000000 4.538902 2.637356 3.128268 2.754287 3.023371 1.651951 3.482562 3.886751 3.238363 5.907353 5.985646 6.092877 0.000000 4.837814 3.036555 3.341832 1.813418 2.242422 2.139360 2.517801 4.043335 3.484671 6.297176 6.282493 6.602539 0.979165 0.000000 4.133084 2.937602 3.624886 3.036349 3.063134 2.085066 3.700595 3.573704 3.133594 5.343342 5.328062 5.482829 0.967218 1.530883 0.000000 2.104686 3.440573 4.085501 3.742205 2.932463 3.438578 4.386615 1.539758 2.191804 3.233667 2.906444 3.820322 3.696226 3.678634 3.139068 0.000000 3.193234 3.760294 4.146216 2.784227 1.842226 3.660187 3.323923 2.356668 2.760327 4.483609 4.142374 5.157684 3.753262 3.373409 3.423085 1.394555 0.000000 2.777984 3.420191 4.225538 3.698807 3.136364 3.096288 4.316431 2.383572 2.610656 3.726798 3.462067 3.998186 2.893670 3.090334 2.093696 1.398500 2.300966 0.000000 2.412240 4.656229 5.313222 4.955621 4.072871 4.754368 5.476818 2.337812 3.262547 2.804607 2.118200 3.439113 5.004450 5.010099 4.337830 1.388304 2.320731 2.304947 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.8714,.8274,-.5338;.8271,2.2397,-.7024;1.3223,2.4573,-1.498;3.0598,-1.0268,-.4767;2.1592,-1.3552,-.6344;1.4842,1.9173,-.0199;3.6117,-1.8009,-.334;-.9795,.4754,-.7904;-.2589,1.21,-.7963;-3.4581,.8009,.0585;-3.4577,-.1326,.3173;-3.7379,1.3001,.8325;2.3444,1.0956,1.1263;2.7959,.367,.653;1.6478,.6478,1.626;-.6407,-.7857,.0255;.3229,-1.4866,-.6992;-.1381,-.3844,1.2674;-1.8337,-1.4832,.1581; 1.5232256 0.7454760 0.6086805 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= 258 RedAO= T EigKep= 2.23D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068001670755 -707.068001671 1 7.049447057600e+02 -2.802723980947e+03 8.286009637196e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT49.300S Fri Apr 21 22:41:56 2023 -24.65871 -24.65461 -24.65322 -19.18702 -19.17236 -19.15320 -19.14319 -19.13005 -6.87951 -1.21519 -1.17381 -1.16886 -1.08687 -1.06010 -1.04327 -1.03361 -1.01546 -0.61676 -0.60320 -0.58009 -0.56582 -0.56127 -0.54600 -0.53131 -0.51781 -0.50923 -0.45843 -0.44045 -0.43145 -0.42800 -0.42252 -0.41626 -0.40604 -0.40202 -0.38748 -0.38112 -0.37706 -0.36311 -0.35463 -0.33627 -0.32591 -0.01999 -0.00240 0.02171 0.03783 0.05012 0.07143 0.08556 0.09027 0.11006 0.12118 0.12513 0.12961 0.14321 0.14862 0.15211 0.15952 0.16527 0.17032 0.17653 0.18156 0.18602 0.20194 0.21119 0.22187 0.22561 0.23600 0.24247 0.25437 0.26057 0.26461 0.27191 0.28014 0.28566 0.29802 0.30218 0.30883 0.32343 0.32829 0.33767 0.34304 0.36519 0.37440 0.38391 0.39577 0.40585 0.42302 0.44618 0.46191 0.47441 0.47790 0.49233 0.49935 0.50892 0.52538 0.55227 0.56222 0.56744 0.58003 0.58902 0.60723 0.62669 0.64229 0.66227 0.74972 0.89390 0.90896 0.93013 0.95362 0.96753 0.97617 0.97991 0.98827 1.00170 1.00378 1.01715 1.03163 1.06581 1.07891 1.08324 1.09538 1.13796 1.20464 1.23457 1.23886 1.25556 1.26897 1.29549 1.30451 1.32274 1.33787 1.34533 1.35570 1.37365 1.37851 1.38026 1.38375 1.40015 1.42042 1.43508 1.44007 1.44539 1.45918 1.47914 1.49641 1.52047 1.54612 1.56856 1.57357 1.60392 1.60825 1.67397 1.68723 1.70330 1.72012 1.77141 1.80058 1.86298 1.94725 1.95581 1.97715 2.01533 2.02064 2.04168 2.07238 2.08002 2.09335 2.19343 2.20891 2.25920 2.26710 2.30374 2.36052 2.37326 2.39734 2.45947 2.47977 2.53087 2.58799 2.65574 2.66329 2.70343 2.74593 2.76660 2.81679 3.06921 3.07621 3.10605 3.11203 3.13117 3.13436 3.17101 3.20196 3.22527 3.25480 3.27740 3.28441 3.30346 3.33224 3.41426 3.61715 3.65497 3.68755 3.70917 3.75376 3.77690 3.78518 3.79565 3.81038 3.81511 3.83053 3.84849 3.85608 3.87643 3.89067 3.90856 3.91509 3.96174 3.97348 4.07431 4.24466 4.26155 4.36737 4.63813 4.65493 4.94691 4.95405 4.97334 5.00469 5.05164 5.31899 5.32990 5.37123 5.40786 5.44973 5.58515 5.61930 5.64113 5.64679 5.74395 6.29549 6.30449 6.35339 6.38992 6.40815 6.43617 6.46325 6.59674 6.65962 14.53550 49.83377 49.85778 49.87246 49.91294 49.93824 66.81939 66.82912 66.83685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.491034 -0.700556 0.283862 -0.623556 0.308569 0.409454 0.288730 -0.846985 0.556088 -0.562163 0.289638 0.282455 -0.599291 0.365071 0.270848 0.882554 -0.378117 -0.341065 -0.376570 0.00000 -0.6097 1.1644 -0.0525 1.3154 -44.4602 -53.5231 -54.2263 -9.9927 -8.7566 -3.1350 6.2763 -2.7866 -3.4898 -9.9927 -8.7566 -3.1350 -20.2771 -10.8221 -1.4888 13.8048 -17.5685 20.0911 -6.1040 7.6953 -8.3962 -17.9737 -1176.5069 -551.8742 -218.4017 -122.0468 -119.0944 -47.8744 -19.4034 -17.4649 -15.0986 -242.0312 -260.0480 -111.9453 5.5040 -40.2419 -0.5920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-125 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0680017 RMSD=3.396e-09 Dipole=0.0724352,0.5096889,-0.0529712 Quadrupole=1.2101094,6.7294791,-7.9395885,-6.4063099,-3.8905196,-2.8880886 PG=C01 [X(B1F3H10O5)] 0 -0.6315221097 1.6178432521 -1.0842813792 0 2.1279368917 1.3644979408 0.1910111337 0 2.9628729494 1.1941072193 -0.255521609 0 1.953549961 -2.5359994398 0.8705706081 0 1.2043751084 -2.3559806344 0.2788956649 0 2.1245733046 0.825955269 1.0345796709 0 1.8878058252 -3.461983697 1.1204015776 0 -0.050365102 0.8215354263 -0.9685225167 0 0.8532314966 1.0592848163 -0.5373549435 0 -2.0646231716 2.5008976437 -1.272955885 0 -2.6648992562 1.7449288746 -1.1914668816 0 -2.3636397281 3.1585170202 -0.6368174999 0 1.7980166193 -0.1860610983 2.2987502683 0 1.9650985705 -1.0924079709 1.9680201837 0 0.8338585218 -0.137736079 2.3585345784 0 -0.8299318776 -0.3238670087 -0.2968194805 0 -0.162836744 -1.5060054865 -0.6166877164 0 -0.8274679951 -0.1067499572 1.0847223006 0 -2.114232643 -0.2665959329 -0.8209189049 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6315,1.6178,-1.0843;2.1279,1.3645,.191;2.9629,1.1941,-.2555;1.9535,-2.536,.8706;1.2044,-2.356,.2789;2.1246,.826,1.0346;1.8878,-3.462,1.1204;-.0504,.8215,-.9685;.8532,1.0593,-.5374;-2.0646,2.5009,-1.273;-2.6649,1.7449,-1.1915;-2.3636,3.1585,-.6368;1.798,-.1861,2.2988;1.9651,-1.0924,1.968;.8339,-.1377,2.3585;-.8299,-.3239,-.2968;-.1628,-1.506,-.6167;-.8275,-.1067,1.0847;-2.1142,-.2666,-.8209; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #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 5H2O-BF3/ CONF28 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 562.1283008748 19 19 19 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) -0.0179910785 0.000000 3.050437 0.000000 3.712960 0.962051 0.000000 5.268629 3.963091 4.024986 0.000000 4.584762 3.834404 3.997629 0.971467 0.000000 3.565490 1.000823 1.581975 3.370295 3.397431 0.000000 6.083772 4.921012 4.972737 0.961345 1.548694 4.295328 0.000000 0.992597 2.526722 3.118779 4.320993 3.636899 2.956822 5.144769 0.000000 1.677978 1.499515 2.132650 4.014850 3.528967 2.035124 4.925482 1.029037 0.000000 1.693860 4.583903 5.293259 6.790490 6.056720 5.067496 7.543594 2.640108 3.336650 0.000000 2.040162 5.002724 5.731598 6.626343 5.826724 5.360862 7.292722 2.781753 3.643517 0.968742 0.000000 2.360960 4.906941 5.689994 7.303278 6.631662 5.327145 8.061863 3.304958 3.842516 0.962573 1.548104 0.000000 4.538902 2.637356 3.128268 2.754287 3.023371 1.651951 3.482562 3.886751 3.238363 5.907353 5.985646 6.092877 0.000000 4.837814 3.036555 3.341832 1.813418 2.242422 2.139360 2.517801 4.043335 3.484671 6.297176 6.282493 6.602539 0.979165 0.000000 4.133084 2.937602 3.624886 3.036349 3.063134 2.085066 3.700595 3.573704 3.133594 5.343342 5.328062 5.482829 0.967218 1.530883 0.000000 2.104686 3.440573 4.085501 3.742205 2.932463 3.438578 4.386615 1.539758 2.191804 3.233667 2.906444 3.820322 3.696226 3.678634 3.139068 0.000000 3.193234 3.760294 4.146216 2.784227 1.842226 3.660187 3.323923 2.356668 2.760327 4.483609 4.142374 5.157684 3.753262 3.373409 3.423085 1.394555 0.000000 2.777984 3.420191 4.225538 3.698807 3.136364 3.096288 4.316431 2.383572 2.610656 3.726798 3.462067 3.998186 2.893670 3.090334 2.093696 1.398500 2.300966 0.000000 2.412240 4.656229 5.313222 4.955621 4.072871 4.754368 5.476818 2.337812 3.262547 2.804607 2.118200 3.439113 5.004450 5.010099 4.337830 1.388304 2.320731 2.304947 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.8714,.8274,-.5338;.8271,2.2397,-.7024;1.3223,2.4573,-1.498;3.0598,-1.0268,-.4767;2.1592,-1.3552,-.6344;1.4842,1.9173,-.0199;3.6117,-1.8009,-.334;-.9795,.4754,-.7904;-.2589,1.21,-.7963;-3.4581,.8009,.0585;-3.4577,-.1326,.3173;-3.7379,1.3001,.8325;2.3444,1.0956,1.1263;2.7959,.367,.653;1.6478,.6478,1.626;-.6407,-.7857,.0255;.3229,-1.4866,-.6992;-.1381,-.3844,1.2674;-1.8337,-1.4832,.1581; 1.5232256 0.7454760 0.6086805 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= 258 RedAO= T EigKep= 2.23D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.068001670755 -707.068001671 1 7.049447057600e+02 -2.802723980947e+03 8.286009637196e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.6074 162.98 0.0378 0.000 41 42 0.64394 41 43 0.27019 -706.788433062 2 Singlet-A 7.8373 158.20 0.0383 0.000 40 42 0.48881 40 43 0.47462 40 44 -0.14135 3 Singlet-A 8.0929 153.20 0.0241 0.000 38 42 0.10764 41 42 -0.26772 41 43 0.62591 4 Singlet-A 8.1376 152.36 0.0671 0.000 38 42 0.52076 38 43 -0.19524 39 42 0.36869 41 43 -0.13658 5 Singlet-A 8.2597 150.11 0.0255 0.000 38 42 0.24444 39 42 -0.27962 39 43 -0.16089 40 42 0.39264 40 43 -0.35014 40 44 0.14983 41 44 0.10104 6 Singlet-A 8.2699 149.92 0.0206 0.000 38 42 -0.26263 39 42 0.41161 39 43 0.20549 39 44 0.13740 40 42 0.31298 40 43 -0.27038 40 44 0.10503 7 Singlet-A 8.6548 143.25 0.0117 0.000 37 42 0.12126 38 42 -0.11085 39 42 0.20560 39 43 -0.18098 41 44 0.60972 8 Singlet-A 8.7961 140.95 0.0027 0.000 36 42 0.10766 37 42 0.43925 38 42 -0.17473 39 42 0.10993 39 43 -0.38428 39 44 -0.11761 41 44 -0.28013 9 Singlet-A 8.8578 139.97 0.0197 0.000 37 42 0.46954 38 43 -0.16074 39 42 -0.18938 39 43 0.41246 39 44 0.10285 40 44 -0.10300 41 44 0.10773 10 Singlet-A 8.9060 139.21 0.0034 0.000 40 43 0.25340 40 44 0.61833 40 46 0.12055 11 Singlet-A 9.0006 137.75 0.0028 0.000 36 42 0.65476 37 42 -0.16278 38 43 -0.14342 12 Singlet-A 9.0967 136.30 0.0108 0.000 41 45 0.64563 41 46 0.17150 13 Singlet-A 9.1714 135.19 0.0019 0.000 35 42 0.16642 36 42 0.19012 37 42 0.13993 37 43 -0.10198 38 42 0.15698 38 43 0.59171 14 Singlet-A 9.2553 133.96 0.0196 0.000 35 42 0.60215 35 43 0.21148 38 43 -0.16543 15 Singlet-A 9.3666 132.37 0.0017 0.000 37 43 -0.11903 39 43 -0.23664 39 44 0.61236 16 Singlet-A 9.4655 130.99 0.0046 0.000 37 43 0.67070 39 44 0.12660 17 Singlet-A 9.5068 130.42 0.0228 0.000 33 42 -0.10209 34 42 -0.22332 35 42 -0.10402 35 43 0.16132 40 45 0.59556 40 46 0.13135 18 Singlet-A 9.5470 129.87 0.0118 0.000 33 42 -0.17046 36 43 0.66114 19 Singlet-A 9.5595 129.70 0.0220 0.000 34 42 0.53629 35 43 -0.30390 40 45 0.28885 20 Singlet-A 9.6311 128.73 0.0015 0.000 40 46 0.12563 41 45 -0.18006 41 46 0.64812 PT2101.400S Fri Apr 21 22:46:54 2023 -24.65871 -24.65461 -24.65322 -19.18702 -19.17236 -19.15320 -19.14319 -19.13005 -6.87951 -1.21519 -1.17381 -1.16886 -1.08687 -1.06010 -1.04327 -1.03361 -1.01546 -0.61676 -0.60320 -0.58009 -0.56582 -0.56127 -0.54600 -0.53131 -0.51781 -0.50923 -0.45843 -0.44045 -0.43145 -0.42800 -0.42252 -0.41626 -0.40604 -0.40202 -0.38748 -0.38112 -0.37706 -0.36311 -0.35463 -0.33627 -0.32591 -0.01999 -0.00240 0.02171 0.03783 0.05012 0.07143 0.08556 0.09027 0.11006 0.12118 0.12513 0.12961 0.14321 0.14862 0.15211 0.15952 0.16527 0.17032 0.17653 0.18156 0.18602 0.20194 0.21119 0.22187 0.22561 0.23600 0.24247 0.25437 0.26057 0.26461 0.27191 0.28014 0.28566 0.29802 0.30218 0.30883 0.32343 0.32829 0.33767 0.34304 0.36519 0.37440 0.38391 0.39577 0.40585 0.42302 0.44618 0.46191 0.47441 0.47790 0.49233 0.49935 0.50892 0.52538 0.55227 0.56222 0.56744 0.58003 0.58902 0.60723 0.62669 0.64229 0.66227 0.74972 0.89390 0.90896 0.93013 0.95362 0.96753 0.97617 0.97991 0.98827 1.00170 1.00378 1.01715 1.03163 1.06581 1.07891 1.08324 1.09538 1.13796 1.20464 1.23457 1.23886 1.25556 1.26897 1.29549 1.30451 1.32274 1.33787 1.34533 1.35570 1.37365 1.37851 1.38026 1.38375 1.40015 1.42042 1.43508 1.44007 1.44539 1.45918 1.47914 1.49641 1.52047 1.54612 1.56856 1.57357 1.60392 1.60825 1.67397 1.68723 1.70330 1.72012 1.77141 1.80058 1.86298 1.94725 1.95581 1.97715 2.01533 2.02064 2.04168 2.07238 2.08002 2.09335 2.19343 2.20891 2.25920 2.26710 2.30374 2.36052 2.37326 2.39734 2.45947 2.47977 2.53087 2.58799 2.65574 2.66329 2.70343 2.74593 2.76660 2.81679 3.06921 3.07621 3.10605 3.11203 3.13117 3.13436 3.17101 3.20196 3.22527 3.25480 3.27740 3.28441 3.30346 3.33224 3.41426 3.61715 3.65497 3.68755 3.70917 3.75376 3.77690 3.78518 3.79565 3.81038 3.81511 3.83053 3.84849 3.85608 3.87643 3.89067 3.90856 3.91509 3.96174 3.97348 4.07431 4.24466 4.26155 4.36737 4.63813 4.65493 4.94691 4.95405 4.97334 5.00469 5.05164 5.31899 5.32990 5.37123 5.40786 5.44973 5.58515 5.61930 5.64113 5.64679 5.74395 6.29549 6.30449 6.35339 6.38992 6.40815 6.43617 6.46325 6.59674 6.65962 14.53550 49.83377 49.85778 49.87246 49.91294 49.93824 66.81939 66.82912 66.83685 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.491034 -0.700556 0.283862 -0.623556 0.308569 0.409454 0.288730 -0.846985 0.556088 -0.562163 0.289638 0.282455 -0.599291 0.365071 0.270848 0.882554 -0.378117 -0.341065 -0.376570 -0.00000 -0.6097 1.1644 -0.0525 1.3154 -44.4602 -53.5231 -54.2263 -9.9927 -8.7566 -3.1350 6.2763 -2.7866 -3.4898 -9.9927 -8.7566 -3.1350 -20.2771 -10.8221 -1.4888 13.8048 -17.5685 20.0911 -6.1040 7.6953 -8.3962 -17.9737 -1176.5069 -551.8742 -218.4017 -122.0468 -119.0944 -47.8744 -19.4034 -17.4649 -15.0986 -242.0312 -260.0480 -111.9453 5.5040 -40.2419 -0.5920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-125 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0680017 RMSD=3.396e-09 PG=C01 [X(B1F3H10O5)] 0 -0.6315221097 1.6178432521 -1.0842813792 0 2.1279368917 1.3644979408 0.1910111337 0 2.9628729494 1.1941072193 -0.255521609 0 1.953549961 -2.5359994398 0.8705706081 0 1.2043751084 -2.3559806344 0.2788956649 0 2.1245733046 0.825955269 1.0345796709 0 1.8878058252 -3.461983697 1.1204015776 0 -0.050365102 0.8215354263 -0.9685225167 0 0.8532314966 1.0592848163 -0.5373549435 0 -2.0646231716 2.5008976437 -1.272955885 0 -2.6648992562 1.7449288746 -1.1914668816 0 -2.3636397281 3.1585170202 -0.6368174999 0 1.7980166193 -0.1860610983 2.2987502683 0 1.9650985705 -1.0924079709 1.9680201837 0 0.8338585218 -0.137736079 2.3585345784 0 -0.8299318776 -0.3238670087 -0.2968194805 0 -0.162836744 -1.5060054865 -0.6166877164 0 -0.8274679951 -0.1067499572 1.0847223006 0 -2.114232643 -0.2665959329 -0.8209189049 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.6315,1.6178,-1.0843;2.1279,1.3645,.191;2.9629,1.1941,-.2555;1.9535,-2.536,.8706;1.2044,-2.356,.2789;2.1246,.826,1.0346;1.8878,-3.462,1.1204;-.0504,.8215,-.9685;.8532,1.0593,-.5374;-2.0646,2.5009,-1.273;-2.6649,1.7449,-1.1915;-2.3636,3.1585,-.6368;1.798,-.1861,2.2988;1.9651,-1.0924,1.968;.8339,-.1377,2.3585;-.8299,-.3239,-.2968;-.1628,-1.506,-.6167;-.8275,-.1067,1.0847;-2.1142,-.2666,-.8209; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF2 #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 5H2O-BF3/ CONF28 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 495 A 441 A 441 632 495 41 41 562.1283008748 19 19 19 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) -0.0179910785 0.000000 3.050437 0.000000 3.712960 0.962051 0.000000 5.268629 3.963091 4.024986 0.000000 4.584762 3.834404 3.997629 0.971467 0.000000 3.565490 1.000823 1.581975 3.370295 3.397431 0.000000 6.083772 4.921012 4.972737 0.961345 1.548694 4.295328 0.000000 0.992597 2.526722 3.118779 4.320993 3.636899 2.956822 5.144769 0.000000 1.677978 1.499515 2.132650 4.014850 3.528967 2.035124 4.925482 1.029037 0.000000 1.693860 4.583903 5.293259 6.790490 6.056720 5.067496 7.543594 2.640108 3.336650 0.000000 2.040162 5.002724 5.731598 6.626343 5.826724 5.360862 7.292722 2.781753 3.643517 0.968742 0.000000 2.360960 4.906941 5.689994 7.303278 6.631662 5.327145 8.061863 3.304958 3.842516 0.962573 1.548104 0.000000 4.538902 2.637356 3.128268 2.754287 3.023371 1.651951 3.482562 3.886751 3.238363 5.907353 5.985646 6.092877 0.000000 4.837814 3.036555 3.341832 1.813418 2.242422 2.139360 2.517801 4.043335 3.484671 6.297176 6.282493 6.602539 0.979165 0.000000 4.133084 2.937602 3.624886 3.036349 3.063134 2.085066 3.700595 3.573704 3.133594 5.343342 5.328062 5.482829 0.967218 1.530883 0.000000 2.104686 3.440573 4.085501 3.742205 2.932463 3.438578 4.386615 1.539758 2.191804 3.233667 2.906444 3.820322 3.696226 3.678634 3.139068 0.000000 3.193234 3.760294 4.146216 2.784227 1.842226 3.660187 3.323923 2.356668 2.760327 4.483609 4.142374 5.157684 3.753262 3.373409 3.423085 1.394555 0.000000 2.777984 3.420191 4.225538 3.698807 3.136364 3.096288 4.316431 2.383572 2.610656 3.726798 3.462067 3.998186 2.893670 3.090334 2.093696 1.398500 2.300966 0.000000 2.412240 4.656229 5.313222 4.955621 4.072871 4.754368 5.476818 2.337812 3.262547 2.804607 2.118200 3.439113 5.004450 5.010099 4.337830 1.388304 2.320731 2.304947 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-1.8714,.8274,-.5338;.8271,2.2397,-.7024;1.3223,2.4573,-1.498;3.0598,-1.0268,-.4767;2.1592,-1.3552,-.6344;1.4842,1.9173,-.0199;3.6117,-1.8009,-.334;-.9795,.4754,-.7904;-.2589,1.21,-.7963;-3.4581,.8009,.0585;-3.4577,-.1326,.3173;-3.7379,1.3001,.8325;2.3444,1.0956,1.1263;2.7959,.367,.653;1.6478,.6478,1.626;-.6407,-.7857,.0255;.3229,-1.4866,-.6992;-.1381,-.3844,1.2674;-1.8337,-1.4832,.1581; 1.5232256 0.7454760 0.6086805 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= 441 RedAO= T EigKep= 5.37D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.071967339787 -707.107508444311 -0.035541104524 -707.107702525586 -0.000194081275 -707.107972564491 -0.000270038905 -707.107989302180 -0.000016737690 -707.107990343132 -0.000001040951 -707.107990414984 -0.000000071853 -707.107990425877 -0.000000010893 -707.107990425945 -0.000000000068 -707.107990425983 -0.000000000038 -707.107990426 10 7.048261380273e+02 -2.802911276461e+03 8.288668382112e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT1012S Fri Apr 21 22:49:17 2023 -24.65572 -24.65183 -24.64935 -19.18371 -19.17102 -19.15197 -19.14129 -19.12913 -6.86754 -1.20991 -1.16940 -1.16399 -1.08314 -1.05718 -1.04071 -1.03044 -1.01291 -0.61297 -0.59849 -0.57707 -0.56333 -0.55774 -0.54231 -0.52814 -0.51342 -0.50520 -0.45678 -0.43974 -0.42879 -0.42534 -0.42154 -0.41463 -0.40432 -0.40011 -0.38677 -0.37921 -0.37549 -0.36221 -0.35385 -0.33506 -0.32562 -0.01949 -0.00198 0.02091 0.03720 0.04928 0.07021 0.08446 0.08987 0.10759 0.11757 0.12316 0.12807 0.14262 0.14717 0.14953 0.15438 0.16400 0.16961 0.17452 0.17885 0.18196 0.19956 0.20503 0.21687 0.22055 0.22972 0.23902 0.24546 0.25158 0.25727 0.26425 0.27507 0.27798 0.29305 0.29433 0.29849 0.31281 0.31572 0.32351 0.33389 0.35271 0.36486 0.36991 0.37821 0.39447 0.40212 0.41530 0.42329 0.43469 0.44906 0.45786 0.46509 0.47118 0.48083 0.49305 0.50437 0.51622 0.52708 0.53742 0.54477 0.55497 0.56775 0.59568 0.60045 0.61873 0.62662 0.64104 0.64781 0.65057 0.67341 0.68672 0.69349 0.72383 0.74015 0.75198 0.77268 0.77442 0.78238 0.79471 0.82659 0.83715 0.84169 0.85597 0.86230 0.89366 0.89932 0.90330 0.91221 0.92618 0.93893 0.95785 0.96734 0.98142 0.99050 1.00499 1.01696 1.02179 1.02883 1.04011 1.05940 1.06922 1.08257 1.08985 1.09886 1.10566 1.11554 1.12295 1.13621 1.15330 1.16090 1.17801 1.19668 1.20039 1.21077 1.22190 1.22743 1.24591 1.25165 1.26682 1.28314 1.29911 1.30326 1.31091 1.31589 1.33360 1.34497 1.35649 1.36633 1.37983 1.38523 1.40390 1.41426 1.42269 1.43087 1.43962 1.46116 1.47580 1.47999 1.49620 1.51448 1.52472 1.53997 1.55415 1.57227 1.57624 1.58839 1.60055 1.62989 1.64310 1.65874 1.67329 1.68414 1.70014 1.71770 1.72916 1.76754 1.77717 1.81204 1.83698 1.86955 1.87607 1.90159 1.92211 1.94806 2.00435 2.02777 2.06228 2.09990 2.13727 2.17587 2.23566 2.24232 2.27426 2.30372 2.34991 2.35447 2.51024 2.54997 2.59202 2.61139 2.66877 2.71364 2.71587 2.72612 2.73289 2.76399 2.76692 2.78506 2.82541 2.86653 2.91635 2.97215 2.99438 3.05607 3.09327 3.12389 3.15256 3.18015 3.22006 3.24770 3.28764 3.29821 3.31277 3.32434 3.34140 3.34798 3.36152 3.37633 3.39291 3.41686 3.43504 3.44702 3.45663 3.48042 3.49061 3.50994 3.55439 3.56309 3.62929 3.65055 3.66140 3.73288 3.74929 3.82155 3.85859 3.93064 3.98682 4.00733 4.00966 4.07150 4.09111 4.11638 4.13195 4.17283 4.21939 4.23467 4.25258 4.26910 4.32049 4.34370 4.40015 4.55177 4.61022 4.61925 4.62828 4.65531 4.66361 4.67285 4.69014 4.69865 4.71771 4.72990 4.74073 4.75981 4.76337 4.78379 4.80196 4.81575 4.83924 4.84664 4.90043 4.93634 4.95349 4.96337 4.98515 5.01750 5.02966 5.04149 5.05533 5.07219 5.09850 5.10336 5.12247 5.13958 5.14529 5.16504 5.18976 5.21760 5.22399 5.24196 5.26105 5.26985 5.28802 5.30906 5.33758 5.35991 5.38157 5.39146 5.41169 5.44067 5.45189 5.46143 5.47262 5.50858 5.52830 5.54314 5.56983 5.58218 5.59530 5.62566 5.64636 5.67827 5.71983 5.72878 5.74151 5.77612 5.77809 5.80376 5.86085 5.89256 6.07587 6.39678 6.43727 6.47873 6.52531 6.54348 6.55236 6.63932 6.64353 6.64747 6.65078 6.67090 6.70759 6.71765 6.74430 6.77133 6.77928 6.87345 6.89418 6.90519 6.92125 6.92667 6.97583 6.99168 6.99618 7.00431 7.03998 7.05097 7.06296 7.10141 7.15171 7.17009 7.23839 7.32541 7.34729 7.44145 7.45295 7.48188 7.63407 8.00675 8.02849 14.32457 14.34203 14.36141 14.37553 14.38384 14.39841 14.41122 14.41932 14.42566 14.43345 14.43459 14.44923 14.46062 14.47037 14.57166 14.63860 14.65260 14.65706 14.68178 14.78073 14.93660 15.00700 15.03552 15.07150 15.08310 15.99803 19.33520 19.33856 19.35812 19.36696 19.38284 19.38786 19.40062 19.42384 19.43872 19.45791 19.49197 19.56278 19.59604 19.61448 19.62589 49.96380 49.99168 50.00634 50.04220 50.08124 66.98217 67.06966 67.07509 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.474520 -0.721329 0.234647 -0.630358 0.367394 0.468376 0.243034 -1.032358 0.644128 -0.542570 0.308372 0.229654 -0.634956 0.373013 0.279211 1.159602 -0.382503 -0.406263 -0.431614 -0.00000 -0.5999 1.3187 -0.1381 1.4553 -43.9555 -52.9207 -53.8643 -9.5482 -8.2114 -2.9868 6.2913 -2.6738 -3.6175 -9.5482 -8.2114 -2.9868 -18.5170 -9.6474 -1.4345 12.9292 -15.5723 18.5336 -5.8814 7.7196 -7.9424 -17.0210 -1166.6891 -547.1508 -217.6089 -119.6252 -112.2158 -45.3921 -18.6883 -16.6530 -14.5812 -241.0963 -258.5763 -111.4675 5.5908 -38.0546 0.1960 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-125 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1079904 RMSD=2.521e-09 Dipole=0.1220014,0.5548373,-0.0714032 Quadrupole=1.1447442,6.4692435,-7.6139877,-6.1616654,-3.5100065,-2.8764775 PG=C01 [X(B1F3H10O5)] 0 -0.6315221097 1.6178432521 -1.0842813792 0 2.1279368917 1.3644979408 0.1910111337 0 2.9628729494 1.1941072193 -0.255521609 0 1.953549961 -2.5359994398 0.8705706081 0 1.2043751084 -2.3559806344 0.2788956649 0 2.1245733046 0.825955269 1.0345796709 0 1.8878058252 -3.461983697 1.1204015776 0 -0.050365102 0.8215354263 -0.9685225167 0 0.8532314966 1.0592848163 -0.5373549435 0 -2.0646231716 2.5008976437 -1.272955885 0 -2.6648992562 1.7449288746 -1.1914668816 0 -2.3636397281 3.1585170202 -0.6368174999 0 1.7980166193 -0.1860610983 2.2987502683 0 1.9650985705 -1.0924079709 1.9680201837 0 0.8338585218 -0.137736079 2.3585345784 0 -0.8299318776 -0.3238670087 -0.2968194805 0 -0.162836744 -1.5060054865 -0.6166877164 0 -0.8274679951 -0.1067499572 1.0847223006 0 -2.114232643 -0.2665959329 -0.8209189049