Gaussian 16 GINC-CIBELES16 LAMSABHI Optimization 5H2O-BF3/ CONF3 water 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 scrf=(smd,Solvent=Water) 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:-1.0958,.9282,-.8593;1.1729,1.6494,.8808;1.6433,2.4514,.6236;-1.5857,1.2755,2.1366;-.6706,1.5045,1.9193;1.8669,.9803,1.1062;-1.5642,.3169,2.2277;-.1378,.5663,-1.0016;.4373,1.0374,-.2904;-2.4311,1.4653,-.4417;-3.0831,.7786,-.6237;-2.2834,1.4332,.5336;2.9293,-.3297,1.3326;2.3822,-.9731,1.7965;2.9938,-.6845,.4387;-.0532,-.9455,-.9308;1.2033,-1.3137,-1.3905;-.2311,-1.3737,.3825;-1.0512,-1.4499,-1.747; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070960/Gau-17528.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070960/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF3/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF3 water 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 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.0339 1.4986 0.9646 0.99 1.5124 0.9681 0.9632 1.7553 1.7018 1.0288 1.5158 0.9642 0.9869 0.9636 0.9639 1.3876 1.3928 1.3844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 12 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 10 14 15 15 17 18 19 18 19 19 106.3063 111.5393 104.1105 103.6232 98.6022 100.6416 105.2175 113.2284 113.1588 107.1385 97.4904 105.3423 164.7643 102.9179 101.6389 103.8035 107.4405 110.0903 107.1949 110.2705 111.1506 110.5958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 2 2 8 2 2 1 6 9 1 6 9 10 13 8 10 13 8 5 16 4 5 16 4 -1 -1 -1 -2 -2 -2 171.6883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.1862 173.7102 180.8693 179.6869 183.2366 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 6 6 3 3 9 9 5 9 9 16 16 5 7 1 1 1 9 9 9 1 11 2 2 2 2 2 2 2 2 4 8 8 8 8 4 4 8 8 8 8 8 8 10 10 8 8 8 8 13 13 13 13 7 10 10 10 10 12 12 16 16 16 16 16 16 12 12 1 16 1 16 14 15 14 15 12 11 12 11 12 10 10 17 18 19 17 18 19 4 4 -96.7576 141.5577 147.821 26.1363 165.4526 -88.2904 -77.841 28.4159 -101.6618 -146.2552 -38.5587 -24.9198 82.7767 26.6366 -79.0757 168.5456 -71.3498 48.9997 -71.8336 48.271 168.6205 8.6179 118.7556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 404 267 564.1028820134 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= 1.56D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 48 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00048285 0.00000014 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.93710 2.92557 1.82514 1.86694 2.99494 1.84818 1.82494 3.34694 3.30951 1.91796 2.85681 1.82599 1.86703 1.82532 1.83519 2.66377 2.64663 2.63221 1.86527 2.02406 1.80586 1.82730 1.74466 1.85558 1.84083 1.96894 1.96565 1.91623 1.69130 1.84454 2.87771 1.94754 1.66876 1.83061 1.86867 1.91846 1.87867 1.91941 1.93979 1.93714 2.97380 2.89830 3.02431 3.13515 3.10830 3.22739 -1.75481 2.42283 2.46998 0.36443 2.36202 -2.06404 -1.81975 0.03738 -1.83705 -2.42081 -0.53096 -0.31817 1.57168 0.15118 -1.74515 -3.04348 -0.95907 1.15276 -0.96195 1.12246 -3.04889 0.25657 2.22613 0.00012 -0.00000 -0.00001 0.00007 -0.00003 0.00012 -0.00002 0.00000 -0.00008 0.00011 0.00004 0.00001 -0.00004 -0.00004 -0.00002 -0.00004 -0.00006 -0.00009 0.00009 -0.00002 -0.00016 0.00001 -0.00001 0.00001 0.00005 0.00000 -0.00006 0.00008 0.00005 -0.00002 0.00008 -0.00007 0.00004 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00009 -0.00008 0.00008 0.00005 0.00001 0.00006 -0.00001 -0.00003 0.00002 -0.00000 0.00002 0.00004 -0.00006 -0.00005 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00009 0.00002 0.00012 -0.00002 0.00009 0.00009 0.00013 0.00000 0.00007 0.00000 0.00016 0.00002 0.00005 -0.00001 0.00000 0.00004 0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00007 -0.00003 -0.00001 -0.00021 0.00006 -0.00011 0.00002 -0.00009 0.00015 -0.00013 0.00013 0.00001 -0.00017 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00009 -0.00008 0.00004 0.00010 0.00010 -0.00013 -0.00000 0.00006 -0.00007 0.00000 -0.00003 -0.00011 0.00003 -0.00005 0.00010 -0.00012 -0.00021 -0.00012 -0.00021 0.00088 0.00097 0.00009 0.00011 0.00012 0.00009 0.00011 0.00013 -0.00056 -0.00064 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00012 -0.00002 0.00009 0.00009 0.00013 0.00000 0.00007 0.00000 0.00016 0.00002 0.00005 -0.00001 0.00000 0.00004 0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00007 -0.00003 -0.00001 -0.00021 0.00006 -0.00011 0.00002 -0.00009 0.00015 -0.00013 0.00013 0.00001 -0.00017 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00009 -0.00008 0.00004 0.00010 0.00010 -0.00013 -0.00000 0.00006 -0.00007 0.00000 -0.00003 -0.00011 0.00003 -0.00005 0.00010 -0.00012 -0.00021 -0.00012 -0.00021 0.00088 0.00097 0.00009 0.00011 0.00012 0.00009 0.00011 0.00013 -0.00056 -0.00064 1.93712 2.92569 1.82512 1.86704 2.99504 1.84831 1.82495 3.34701 3.30951 1.91812 2.85682 1.82604 1.86703 1.82532 1.83523 2.66380 2.64662 2.63221 1.86528 2.02408 1.80593 1.82727 1.74464 1.85536 1.84089 1.96883 1.96567 1.91614 1.69145 1.84441 2.87784 1.94755 1.66859 1.83062 1.86868 1.91846 1.87866 1.91942 1.93976 1.93715 2.97389 2.89822 3.02435 3.13525 3.10841 3.22726 -1.75481 2.42289 2.46991 0.36443 2.36198 -2.06415 -1.81972 0.03734 -1.83695 -2.42093 -0.53117 -0.31829 1.57147 0.15205 -1.74418 -3.04339 -0.95896 1.15289 -0.96186 1.12257 -3.04877 0.25601 2.22549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000051 0.001252 0.000483 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.696708e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.0251 1.5481 0.9658 0.9879 1.5849 0.978 0.9657 1.7711 1.7513 1.0149 1.5118 0.9663 0.988 0.9659 0.9711 1.4096 1.4005 1.3929 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 3 3 6 5 5 7 1 1 9 1 1 11 4 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 12 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 10 14 15 15 17 18 19 18 19 19 106.8723 115.9703 103.4682 104.6968 99.9614 106.3166 105.472 112.8121 112.6235 109.7921 96.9041 105.6842 164.8805 111.586 95.6127 104.8864 107.0668 109.9196 107.6398 109.9744 111.142 110.9898 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 2 2 8 2 1 6 9 1 6 10 13 8 10 13 5 16 4 5 16 -1 -1 -1 -2 -2 170.3864 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 166.0603 173.2801 179.6306 178.0927 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 9 9 16 16 5 7 1 1 1 9 9 9 1 2 2 2 2 2 2 2 2 4 8 8 8 8 4 4 8 8 8 8 8 8 10 8 8 8 8 13 13 13 13 7 10 10 10 10 12 12 16 16 16 16 16 16 12 1 16 1 16 14 15 14 15 12 11 12 11 12 10 10 17 18 19 17 18 19 4 -100.5431 138.8179 141.5194 20.8804 135.3336 -118.2609 -104.2637 2.1418 -105.2553 -138.7022 -30.4215 -18.2299 90.0508 8.6619 -99.9896 -174.3784 -54.9505 66.0485 -55.1158 64.3121 -174.6888 14.7006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0188119397 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:-1.0958,.9282,-.8593;1.1729,1.6494,.8808;1.6433,2.4513,.6236;-1.5857,1.2755,2.1365;-.6706,1.5045,1.9193;1.8669,.9803,1.1062;-1.5642,.3169,2.2277;-.1378,.5663,-1.0016;.4373,1.0374,-.2904;-2.4311,1.4653,-.4417;-3.0831,.7786,-.6237;-2.2834,1.4332,.5336;2.9293,-.3297,1.3326;2.3822,-.9731,1.7965;2.9938,-.6845,.4387;-.0532,-.9455,-.9308;1.2033,-1.3137,-1.3905;-.2311,-1.3737,.3825;-1.0512,-1.4499,-1.747; 0.000000 2.948731 0.000000 3.467213 0.964633 0.000000 3.055442 3.053981 3.754735 0.000000 2.869449 2.120848 2.815900 0.968057 0.000000 3.555741 0.990024 1.564271 3.615169 2.715658 0.000000 3.181589 3.328901 4.173376 0.963236 1.517964 3.670194 0.000000 1.033899 2.536598 3.060540 3.528071 3.113808 2.938162 3.539053 0.000000 1.638857 1.512366 2.070987 3.168438 2.515586 1.999362 3.296296 1.028830 0.000000 1.498623 3.843367 4.325217 2.719893 2.945377 4.593866 3.032456 2.526019 2.904007 0.000000 2.006790 4.597296 5.166449 3.179290 3.579677 5.247422 3.263526 2.977012 3.545544 0.964212 0.000000 1.898788 3.480397 4.057508 1.755308 2.127572 4.213987 2.152530 2.776971 2.870058 0.986879 1.551506 0.000000 4.752694 2.684369 3.144935 4.858889 4.082629 1.701756 4.627211 3.957060 3.273126 5.924845 6.419083 5.560421 0.000000 4.771181 3.029565 3.694363 4.573460 3.933597 2.134860 4.174224 4.068042 3.489949 5.841446 6.228575 5.399312 0.963583 0.000000 4.583699 2.993032 3.419312 5.262769 4.517957 2.118252 4.997883 3.666849 3.167418 5.901355 6.340206 5.687020 0.963925 1.516860 0.000000 2.145379 3.393915 4.102768 4.085400 3.808835 3.397751 3.721965 1.515765 2.140713 3.421308 3.499607 3.574372 3.794448 3.656511 3.350813 0.000000 3.254781 3.733544 4.292491 5.188697 4.733764 3.454850 4.838273 2.341768 2.706416 4.672385 4.831005 4.837739 3.370885 3.415058 2.635877 1.387635 0.000000 2.754698 3.370268 4.266442 3.453997 3.292291 3.235207 2.835455 2.384941 2.590954 3.684962 3.711990 3.480389 3.461373 2.998193 3.298232 1.392835 2.281388 0.000000 2.538687 4.632192 5.300882 4.774428 4.723883 4.749888 4.379766 2.335542 3.244051 3.479334 3.218146 3.876959 5.155910 4.956976 4.661030 1.384390 2.286561 2.283226 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:1.3722,.3153,-.8655;-.5812,-1.8929,-.92;-.7268,-2.2852,-1.7891;1.8053,-2.084,.9761;1.0407,-2.2373,.4025;-1.4761,-1.7834,-.511;1.444,-1.5631,1.7014;.3564,.4631,-.9887;-.0508,-.4809,-1.0299;2.7889,-.0777,-.5748;3.1663,.6122,-.0169;2.5916,-.828,.0352;-2.9406,-1.3484,.2386;-2.6778,-1.1967,1.1532;-3.0817,-.461,-.1103;-.2571,1.3302,.0926;-1.5386,1.6657,-.3205;-.3056,.6311,1.2963;.5391,2.4561,.215; 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0.000000 2.996057 0.000000 3.586142 0.965821 0.000000 3.085271 2.823477 3.465278 0.000000 2.850188 1.854579 2.521691 0.978016 0.000000 3.565809 0.987944 1.569307 3.401727 2.461942 0.000000 3.415427 3.223144 4.005822 0.965718 1.538950 3.558449 0.000000 1.025070 2.593576 3.175791 3.540529 3.047433 2.976135 3.796690 0.000000 1.623564 1.584856 2.187504 3.092408 2.383524 2.053569 3.432477 1.014943 0.000000 1.548144 3.875374 4.424520 2.737071 2.979811 4.588383 3.160007 2.564526 2.916872 0.000000 2.084107 4.610989 5.253632 3.218461 3.606689 5.216160 3.401336 3.057763 3.571410 0.966274 0.000000 1.934064 3.428570 4.034239 1.771122 2.166257 4.136937 2.242887 2.798690 2.842972 0.987991 1.557553 0.000000 4.657092 2.720248 3.211192 4.730115 3.912867 1.751317 4.577627 3.887845 3.253600 5.839918 6.285521 5.449098 0.000000 5.022305 3.217257 3.829833 4.693775 4.000823 2.290152 4.361022 4.369329 3.784606 6.061668 6.410809 5.577471 0.965917 0.000000 4.179930 2.897587 3.483946 4.817438 4.050036 2.083965 4.646822 3.333425 2.918576 5.482540 5.853215 5.232730 0.971141 1.535606 0.000000 2.130215 3.424518 4.168924 4.235521 3.820549 3.397089 4.143858 1.511758 2.120369 3.469772 3.592529 3.655841 3.621892 3.933394 2.826605 0.000000 3.261709 3.522684 4.134881 5.086174 4.465677 3.175451 4.989653 2.350153 2.571535 4.724304 4.960143 4.822109 2.865609 3.343340 1.929634 1.409604 0.000000 2.625315 3.570592 4.483176 3.665666 3.439278 3.452141 3.280425 2.385292 2.683901 3.519904 3.469658 3.420061 3.564818 3.526215 2.943162 1.400535 2.301577 0.000000 2.659202 4.707548 5.386838 5.220747 4.958879 4.764217 5.130694 2.345594 3.243214 3.773911 3.649420 4.247469 4.937317 5.232835 4.070424 1.392907 2.311607 2.302011 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:1.1683,.8842,-.7469;.2518,-1.9631,-.9176;.2919,-2.4442,-1.7542;2.4681,-1.4726,.7615;1.7048,-1.745,.2141;-.6096,-2.1964,-.4938;2.1055,-1.3616,1.6496;.1987,.6295,-.9608;.1931,-.3832,-1.0276;2.6588,1.0208,-.3512;2.7563,1.7032,.3259;2.7346,.1588,.1254;-2.1829,-2.1839,.2754;-2.1171,-2.3643,1.222;-2.3115,-1.2233,.2129;-.7837,1.1501,.0636;-2.0483,.6257,-.2722;-.4116,.7196,1.3433;-.7792,2.5408,-.016; 1.1019868 0.9867730 0.6324731 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= 1.66D-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 -1.64573876e-01 -2.13264262e+00 -1.20620460e-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 0.003581104 -0.002472102 -0.000502572 -0.001550264 0.001275722 0.002446178 0.000635108 0.001495508 0.000090504 -0.001934757 0.002072863 0.000710929 0.004980360 0.001428462 -0.001899345 0.000320770 0.000303098 0.000057074 -0.000657866 -0.003561082 0.001133613 -0.000829700 0.001787659 0.000231890 -0.001501781 -0.002539464 -0.001739906 -0.001731866 0.002371735 -0.000256834 -0.002198480 -0.001236266 -0.000831534 -0.000036459 0.000188900 0.000847926 0.001234621 0.001588461 0.001063867 -0.001372850 -0.002449164 0.002654961 0.000594905 -0.001145485 -0.003654283 0.000219478 0.008139680 -0.000090161 0.009667243 -0.002062658 -0.002245063 -0.001385209 -0.001754041 0.008191317 -0.008034359 -0.003431828 -0.006208559 0.009667243 0.002987619 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.107606413173 -707.107606418590 -0.000000005417 -707.107606418396 0.000000000194 -707.107606419394 -0.000000000998 -707.107606419 4 7.048345006663e+02 -2.805254976120e+03 8.295168145602e+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) PT15487.300S Fri Apr 21 22:48:08 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 0.556029 -0.805747 0.342216 -0.590543 0.345564 0.454524 0.291565 -0.896307 0.556896 -0.734873 0.330298 0.416054 -0.577724 0.300505 0.305386 0.961015 -0.416491 -0.410548 -0.427819 -0.00000 -24.65634 -24.65013 -24.64813 -19.17228 -19.14311 -19.13747 -19.13641 -19.12944 -6.87227 -1.20994 -1.16755 -1.16279 -1.07225 -1.03408 -1.02710 -1.01973 -1.01048 -0.59559 -0.58398 -0.55250 -0.54720 -0.54066 -0.53477 -0.53296 -0.51051 -0.50248 -0.44844 -0.43382 -0.42545 -0.41651 -0.41634 -0.40612 -0.40235 -0.39517 -0.38806 -0.37763 -0.37156 -0.34506 -0.33749 -0.33349 -0.32604 -0.00576 0.02103 0.02591 0.03446 0.07104 0.07655 0.09159 0.10019 0.11672 0.13343 0.14333 0.14983 0.15403 0.15597 0.15893 0.16820 0.16912 0.18494 0.19592 0.20934 0.20948 0.21780 0.22546 0.23345 0.23947 0.24692 0.25053 0.25378 0.26529 0.26998 0.27891 0.27958 0.28200 0.28691 0.29135 0.29768 0.31606 0.32746 0.32830 0.34886 0.36271 0.36783 0.37817 0.40212 0.41897 0.44444 0.45228 0.47454 0.48490 0.49825 0.50264 0.51613 0.54092 0.54442 0.55609 0.55916 0.56246 0.58625 0.59211 0.62179 0.63884 0.64980 0.67371 0.75745 0.92195 0.93534 0.95254 0.96125 0.96520 0.96987 0.98656 1.00182 1.01930 1.03396 1.05578 1.06874 1.07623 1.08314 1.11468 1.14703 1.16288 1.22253 1.22833 1.24791 1.28122 1.29261 1.30254 1.32759 1.33234 1.33590 1.35082 1.36585 1.36807 1.37657 1.39153 1.39946 1.40885 1.42662 1.43669 1.44383 1.46120 1.46656 1.47911 1.50465 1.55614 1.56573 1.59640 1.60339 1.63335 1.63568 1.66058 1.67198 1.73511 1.73953 1.74923 1.81877 1.84045 1.94158 1.99693 1.99850 2.01637 2.02583 2.04361 2.05212 2.08082 2.18760 2.22856 2.26012 2.29703 2.29824 2.36101 2.38390 2.39844 2.44165 2.59958 2.61588 2.62885 2.66452 2.67678 2.70610 2.74020 2.78343 2.83775 2.85891 3.07825 3.08558 3.09997 3.11858 3.13159 3.14328 3.14991 3.17835 3.23215 3.27962 3.29833 3.31796 3.32408 3.33477 3.42147 3.61193 3.67945 3.70143 3.72026 3.76460 3.77011 3.79420 3.79972 3.81255 3.82580 3.83301 3.87984 3.88315 3.88552 3.90230 3.90963 3.92977 3.95995 3.96840 4.08209 4.24355 4.25428 4.37960 4.63400 4.64434 4.98765 4.99776 5.01273 5.03309 5.09993 5.34814 5.37475 5.39178 5.42947 5.51131 5.61026 5.63567 5.64806 5.67007 5.71609 6.29667 6.30476 6.32424 6.37946 6.39941 6.44517 6.44994 6.57009 6.61344 14.54569 49.87545 49.87830 49.89508 49.90656 49.96700 66.81421 66.82930 66.84102 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 0.541007 -0.802063 0.349460 -0.661303 0.394247 0.451684 0.297875 -0.822201 0.543724 -0.731715 0.328073 0.416433 -0.642752 0.313405 0.324897 0.927010 -0.429353 -0.396714 -0.401713 -0.00000 1.02133045e+00 -2.23934802e+00 3.91312723e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5960 -5.6919 0.9946 6.3345 -65.8801 -57.6319 -48.0516 8.9024 1.0630 2.4778 -8.6922 -0.4440 9.1362 8.9024 1.0630 2.4778 -15.3820 -24.6111 2.4154 12.9304 22.8784 25.1555 0.7941 -25.9679 0.3073 17.0502 -1116.3419 -859.4148 -188.2273 39.8410 14.5273 36.7485 24.1436 8.3661 7.9484 -343.6973 -176.2199 -123.4646 12.4995 -19.2812 2.6190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1076064 8.575E-9 6.952E-5 2.9130448,-1.1575661,-1.7554788,5.8454531,2.2559824,-6.7910812 C01 [X(B1F3H10O5)] 0.2318215 1.2341127 2.1527066 -0.000086208 0.000113743 0.000029989 -0.000025812 0.000090424 0.000105334 -0.000026862 -0.000011167 -0.000034096 -0.000132185 0.000054460 0.000073368 0.000112688 -0.000002822 -0.000040122 0.000065413 -0.000157191 0.000023459 -0.000005472 -0.000000466 -0.000003642 0.000009462 -0.000035871 -0.000099554 0.000110057 0.000044958 0.000091673 0.000067971 0.000065460 -0.000006301 -0.000067682 0.000062187 0.000028881 0.000006067 -0.000253116 -0.000032697 -0.000078315 -0.000023215 -0.000070192 -0.000004519 0.000045267 -0.000014249 0.000018700 -0.000009397 0.000010283 -0.000001421 -0.000111373 -0.000030495 -0.000035091 0.000023046 -0.000011089 0.000020136 0.000031670 -0.000064432 0.000053075 0.000073403 0.000043883 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:-1.1391,.8485,-.8826;1.1257,1.6714,.8979;1.6009,2.4974,.7405;-1.4108,1.4855,2.124;-.4928,1.5713,1.7977;1.8034,.9899,1.1266;-1.4522,.6011,2.5095;-.1683,.5735,-1.0634;.3838,1.0478,-.3561;-2.5192,1.3315,-.3739;-3.1599,.6105,-.4321;-2.2772,1.3972,.5817;2.8144,-.4374,1.2163;2.5654,-1.0032,1.9585;2.436,-.8711,.434;.0291,-.9252,-1.0469;1.4127,-1.1618,-1.1758;-.436,-1.4544,.1635;-.674,-1.4555,-2.1262; Gaussian 16 GINC-CIBELES16 LAMSABHI Optimization 5H2O-BF3/ CONF3 water 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:-1.1391,.8485,-.8826;1.1257,1.6714,.8979;1.6009,2.4974,.7405;-1.4108,1.4855,2.124;-.4928,1.5713,1.7977;1.8034,.9899,1.1266;-1.4522,.6011,2.5095;-.1683,.5735,-1.0634;.3838,1.0478,-.3561;-2.5192,1.3315,-.3739;-3.1599,.6105,-.4321;-2.2772,1.3972,.5817;2.8144,-.4374,1.2163;2.5654,-1.0032,1.9585;2.436,-.8711,.434;.0291,-.9252,-1.0469;1.4127,-1.1618,-1.1758;-.436,-1.4544,.1635;-.674,-1.4555,-2.1262; Optimization 5H2O-BF3/ CONF3 water 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/water/CONF3/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.0251 1.5481 0.9658 0.9879 1.5849 0.978 0.9657 1.7711 1.7513 1.0149 1.5118 0.9663 0.988 0.9659 0.9711 1.4096 1.4005 1.3929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 12 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 10 14 15 15 17 18 19 18 19 19 106.8723 115.9703 103.4682 104.6968 99.9614 106.3166 105.472 112.8121 112.6235 109.7921 96.9041 105.6842 164.8805 111.586 95.6127 104.8864 107.0668 109.9196 107.6398 109.9744 111.142 110.9898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 2 2 8 2 2 1 6 9 1 6 9 10 13 8 10 13 8 5 16 4 5 16 4 -1 -1 -1 -2 -2 -2 170.3864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.0603 173.2801 179.6306 178.0927 184.9157 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 6 6 3 3 9 9 5 9 9 16 16 5 7 1 1 1 9 9 9 1 11 2 2 2 2 2 2 2 2 4 8 8 8 8 4 4 8 8 8 8 8 8 10 10 8 8 8 8 13 13 13 13 7 10 10 10 10 12 12 16 16 16 16 16 16 12 12 1 16 1 16 14 15 14 15 12 11 12 11 12 10 10 17 18 19 17 18 19 4 4 -100.5431 138.8179 141.5194 20.8804 135.3336 -118.2609 -104.2637 2.1418 -105.2553 -138.7022 -30.4215 -18.2299 90.0508 8.6619 -99.9896 -174.3784 -54.9505 66.0485 -55.1158 64.3121 -174.6888 14.7006 127.5476 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00127 0.00198 0.00242 0.00555 0.00774 0.00847 0.01068 0.01192 0.01229 0.01255 0.01285 0.01411 0.01839 0.01942 0.02106 0.02454 0.02555 0.02915 0.03457 0.03596 0.04580 0.05198 0.05783 0.05923 0.07184 0.08017 0.08533 0.09357 0.09608 0.10733 0.13020 0.14083 0.18309 0.18732 0.27638 0.29239 0.32832 0.34738 0.36696 0.40017 0.43543 0.44895 0.45694 0.49476 0.52363 0.52408 0.52468 0.52506 0.56450 1.04923 Angle between quadratic step and forces= 80.77 degrees. 1 2 3 0.00867098 0.00032754 0.00000007 0.00008719 0.00000542 0.00000542 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 1.93710 2.92557 1.82514 1.86694 2.99494 1.84818 1.82494 3.34694 3.30951 1.91796 2.85681 1.82599 1.86703 1.82532 1.83519 2.66377 2.64663 2.63221 1.86527 2.02406 1.80586 1.82730 1.74466 1.85558 1.84083 1.96894 1.96565 1.91623 1.69130 1.84454 2.87771 1.94754 1.66876 1.83061 1.86867 1.91846 1.87867 1.91941 1.93979 1.93714 2.97380 2.89830 3.02431 3.13515 3.10830 3.22739 -1.75481 2.42283 2.46998 0.36443 2.36202 -2.06404 -1.81975 0.03738 -1.83705 -2.42081 -0.53096 -0.31817 1.57168 0.15118 -1.74515 -3.04348 -0.95907 1.15276 -0.96195 1.12246 -3.04889 0.25657 2.22613 0.00012 -0.00000 -0.00001 0.00007 -0.00003 0.00012 -0.00002 0.00000 -0.00008 0.00011 0.00004 0.00001 -0.00004 -0.00004 -0.00002 -0.00004 -0.00006 -0.00009 0.00009 -0.00002 -0.00016 0.00001 -0.00001 0.00001 0.00005 0.00000 -0.00006 0.00008 0.00005 -0.00002 0.00008 -0.00007 0.00004 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00009 -0.00008 0.00008 0.00005 0.00001 0.00006 -0.00001 -0.00003 0.00002 -0.00000 0.00002 0.00004 -0.00006 -0.00005 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00071 -0.00272 -0.00000 0.00078 -0.00039 0.00031 -0.00012 -0.00466 -0.00702 0.00058 0.00011 -0.00004 0.00014 -0.00006 -0.00009 -0.00010 -0.00003 -0.00027 0.00008 -0.00625 -0.00401 0.00059 0.00174 0.00558 -0.00002 -0.00042 -0.00030 0.00672 0.00035 0.00078 0.00082 -0.00473 0.00395 0.00046 0.00020 -0.00024 -0.00011 -0.00005 -0.00003 0.00022 -0.00007 0.00384 0.00105 0.00069 0.00058 0.00062 -0.00598 -0.00549 0.00040 0.00089 0.00415 0.00628 -0.00446 -0.00232 -0.00410 -0.00339 -0.00107 -0.00396 -0.00165 -0.06922 -0.07208 -0.00228 -0.00235 -0.00229 -0.00283 -0.00290 -0.00284 0.05762 0.06513 0.00071 -0.00272 -0.00000 0.00078 -0.00039 0.00031 -0.00012 -0.00466 -0.00702 0.00058 0.00011 -0.00004 0.00014 -0.00006 -0.00009 -0.00010 -0.00003 -0.00027 0.00005 -0.00626 -0.00402 0.00058 0.00174 0.00558 -0.00002 -0.00042 -0.00030 0.00672 0.00035 0.00077 0.00082 -0.00473 0.00395 0.00047 0.00020 -0.00024 -0.00011 -0.00005 -0.00003 0.00022 -0.00007 0.00384 0.00105 0.00069 0.00058 0.00062 -0.00597 -0.00548 0.00039 0.00088 0.00415 0.00628 -0.00446 -0.00233 -0.00411 -0.00339 -0.00107 -0.00397 -0.00165 -0.06921 -0.07209 -0.00228 -0.00235 -0.00230 -0.00283 -0.00289 -0.00284 0.05762 0.06513 1.93781 2.92285 1.82514 1.86772 2.99456 1.84849 1.82483 3.34228 3.30249 1.91854 2.85692 1.82595 1.86717 1.82526 1.83510 2.66367 2.64660 2.63194 1.86532 2.01780 1.80184 1.82789 1.74639 1.86115 1.84081 1.96852 1.96535 1.92295 1.69164 1.84531 2.87853 1.94281 1.67271 1.83108 1.86887 1.91822 1.87856 1.91937 1.93976 1.93735 2.97374 2.90214 3.02536 3.13584 3.10888 3.22801 -1.76078 2.41735 2.47037 0.36531 2.36617 -2.05776 -1.82420 0.03505 -1.84116 -2.42420 -0.53202 -0.32214 1.57004 0.08197 -1.81724 -3.04576 -0.96142 1.15047 -0.96478 1.11956 -3.05173 0.31420 2.29125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000051 0.038318 0.008792 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.579062e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 563.8049976097 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) -0.0188131911 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.996057 0.000000 3.586142 0.965821 0.000000 3.085271 2.823477 3.465278 0.000000 2.850188 1.854579 2.521691 0.978016 0.000000 3.565809 0.987944 1.569307 3.401727 2.461942 0.000000 3.415427 3.223144 4.005822 0.965718 1.538950 3.558449 0.000000 1.025070 2.593576 3.175791 3.540529 3.047433 2.976135 3.796690 0.000000 1.623564 1.584856 2.187504 3.092408 2.383524 2.053569 3.432477 1.014943 0.000000 1.548144 3.875374 4.424520 2.737071 2.979811 4.588383 3.160007 2.564526 2.916872 0.000000 2.084107 4.610989 5.253632 3.218461 3.606689 5.216160 3.401336 3.057763 3.571410 0.966274 0.000000 1.934064 3.428570 4.034239 1.771122 2.166257 4.136937 2.242887 2.798690 2.842972 0.987991 1.557553 0.000000 4.657092 2.720248 3.211192 4.730115 3.912867 1.751317 4.577627 3.887845 3.253600 5.839918 6.285521 5.449098 0.000000 5.022305 3.217257 3.829833 4.693775 4.000823 2.290152 4.361022 4.369329 3.784606 6.061668 6.410809 5.577471 0.965917 0.000000 4.179930 2.897587 3.483946 4.817438 4.050036 2.083965 4.646822 3.333425 2.918576 5.482540 5.853215 5.232730 0.971141 1.535606 0.000000 2.130215 3.424518 4.168924 4.235521 3.820549 3.397089 4.143858 1.511758 2.120369 3.469772 3.592529 3.655841 3.621892 3.933394 2.826605 0.000000 3.261709 3.522684 4.134881 5.086174 4.465677 3.175451 4.989653 2.350153 2.571535 4.724304 4.960143 4.822109 2.865609 3.343340 1.929634 1.409604 0.000000 2.625315 3.570592 4.483176 3.665666 3.439278 3.452141 3.280425 2.385292 2.683901 3.519904 3.469658 3.420061 3.564818 3.526215 2.943162 1.400535 2.301577 0.000000 2.659202 4.707548 5.386838 5.220747 4.958879 4.764217 5.130694 2.345594 3.243214 3.773911 3.649420 4.247469 4.937317 5.232835 4.070424 1.392907 2.311607 2.302011 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:1.1683,.8842,-.7469;.2518,-1.9631,-.9176;.2919,-2.4442,-1.7542;2.4681,-1.4726,.7615;1.7048,-1.745,.2141;-.6096,-2.1964,-.4938;2.1055,-1.3616,1.6496;.1987,.6295,-.9608;.1931,-.3832,-1.0276;2.6588,1.0208,-.3512;2.7563,1.7032,.3259;2.7346,.1588,.1254;-2.1829,-2.1839,.2754;-2.1171,-2.3643,1.222;-2.3115,-1.2233,.2129;-.7837,1.1501,.0636;-2.0483,.6257,-.2722;-.4116,.7196,1.3433;-.7792,2.5408,-.016; 1.1019868 0.9867730 0.6324731 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= 1.66D-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 -707.107606419393 -707.107606419 1 7.048345287312e+02 -2.805254978038e+03 8.295167884134e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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= 2.64D+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= 1.34D+00 1.34D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.28D-02 2.62D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 8.99D-05 1.09D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.63D-07 3.59D-05. 39 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.92D-10 1.90D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.69D-13 5.23D-08. 1 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 1.62D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 329 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.688 2.255 73.071 0.414 -0.278 66.436 66.585 2.086 69.181 0.700 -0.004 64.647 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2295.700S Fri Apr 21 22:52:57 2023 -24.65634 -24.65013 -24.64813 -19.17228 -19.14311 -19.13747 -19.13641 -19.12944 -6.87227 -1.20994 -1.16755 -1.16279 -1.07225 -1.03408 -1.02710 -1.01973 -1.01048 -0.59559 -0.58398 -0.55250 -0.54720 -0.54066 -0.53477 -0.53296 -0.51051 -0.50248 -0.44844 -0.43382 -0.42545 -0.41651 -0.41634 -0.40612 -0.40235 -0.39517 -0.38806 -0.37763 -0.37156 -0.34506 -0.33749 -0.33349 -0.32604 -0.00576 0.02103 0.02591 0.03446 0.07104 0.07655 0.09159 0.10019 0.11672 0.13343 0.14333 0.14983 0.15403 0.15597 0.15893 0.16820 0.16912 0.18494 0.19592 0.20934 0.20948 0.21780 0.22546 0.23345 0.23947 0.24692 0.25053 0.25378 0.26529 0.26998 0.27891 0.27958 0.28200 0.28691 0.29135 0.29768 0.31606 0.32746 0.32830 0.34886 0.36271 0.36783 0.37817 0.40212 0.41897 0.44444 0.45228 0.47454 0.48490 0.49825 0.50264 0.51613 0.54092 0.54442 0.55609 0.55916 0.56246 0.58625 0.59211 0.62179 0.63884 0.64980 0.67371 0.75745 0.92195 0.93534 0.95254 0.96125 0.96520 0.96987 0.98656 1.00182 1.01930 1.03396 1.05578 1.06874 1.07623 1.08314 1.11468 1.14703 1.16288 1.22253 1.22833 1.24791 1.28122 1.29261 1.30254 1.32759 1.33234 1.33590 1.35082 1.36585 1.36807 1.37657 1.39153 1.39946 1.40885 1.42662 1.43669 1.44383 1.46120 1.46656 1.47911 1.50465 1.55614 1.56573 1.59640 1.60339 1.63335 1.63568 1.66058 1.67198 1.73511 1.73953 1.74923 1.81877 1.84045 1.94158 1.99693 1.99850 2.01637 2.02583 2.04361 2.05212 2.08081 2.18760 2.22856 2.26012 2.29703 2.29824 2.36101 2.38390 2.39844 2.44165 2.59958 2.61588 2.62885 2.66452 2.67678 2.70610 2.74020 2.78343 2.83775 2.85891 3.07825 3.08558 3.09997 3.11858 3.13159 3.14328 3.14991 3.17835 3.23215 3.27962 3.29833 3.31796 3.32408 3.33477 3.42147 3.61193 3.67945 3.70143 3.72026 3.76460 3.77011 3.79420 3.79972 3.81255 3.82580 3.83301 3.87984 3.88315 3.88552 3.90230 3.90963 3.92977 3.95995 3.96840 4.08209 4.24355 4.25428 4.37960 4.63400 4.64434 4.98765 4.99776 5.01273 5.03309 5.09993 5.34814 5.37475 5.39178 5.42947 5.51131 5.61026 5.63567 5.64806 5.67007 5.71609 6.29667 6.30476 6.32424 6.37946 6.39941 6.44517 6.44994 6.57009 6.61344 14.54569 49.87545 49.87830 49.89508 49.90656 49.96700 66.81421 66.82930 66.84102 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 0.541007 -0.802062 0.349460 -0.661303 0.394247 0.451683 0.297875 -0.822203 0.543725 -0.731715 0.328073 0.416433 -0.642754 0.313406 0.324897 0.927011 -0.429353 -0.396714 -0.401713 -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 -0.000919 0.030819 0.262529 0.012791 -0.004451 0.927011 -0.429353 -0.396714 -0.401713 -0.00000 1.02133104e+00 -2.23934781e+00 3.91314628e-01 7.16881676e+01 2.25477046e+00 7.30705426e+01 4.14171977e-01 -2.77965567e-01 6.64355668e+01 -22.2748 -0.0008 -0.0003 0.0010 13.6679 22.2098 33.8087 39.0103 47.4792 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 32.2964 37.2002 47.3094 69.9590 90.0186 99.2541 128.9047 172.7773 203.1450 219.0013 237.0013 250.8251 257.6576 275.5865 295.7025 328.9493 352.2746 357.3722 387.5573 411.9935 451.5071 495.2835 498.4754 513.3631 532.8594 539.2849 628.1740 735.9480 750.0306 841.1631 910.4661 943.9476 994.0796 1037.5571 1165.9375 1303.9610 1594.5654 1607.6860 1620.0626 1630.5436 1738.4249 2625.1423 2855.3607 3340.5165 3352.3880 3550.2061 3701.5969 3816.9457 3820.8841 3823.0489 3830.5348 5.2314 5.7002 9.1188 6.0564 7.1620 7.5161 5.3894 5.1737 6.1036 4.9142 8.0055 1.7246 2.1004 1.0876 1.0953 1.2370 2.9577 3.7131 1.4365 1.3598 1.4184 6.6743 4.5147 2.6528 1.0939 1.3419 1.0352 10.5672 1.0570 1.0543 5.3742 1.1925 5.4627 6.3046 1.1758 1.1789 1.0807 1.0723 1.0744 1.0683 1.0627 1.1039 1.0626 1.0652 1.0652 1.0616 1.0543 1.0663 1.0677 1.0677 1.0738 0.0032 0.0046 0.0120 0.0175 0.0342 0.0436 0.0528 0.0910 0.1484 0.1389 0.2649 0.0639 0.0822 0.0487 0.0564 0.0789 0.2163 0.2794 0.1271 0.1360 0.1704 0.9646 0.6609 0.4119 0.1830 0.2299 0.2407 3.3721 0.3503 0.4395 2.6248 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0.096095 23 0.109917e+01 0.041065 0.094555 24 0.109166e+01 0.038089 0.087703 25 0.108275e+01 0.034529 0.079506 26 0.108002e+01 0.033433 0.076983 0.100000e+01 0.000000 0.000000 0.781045e+08 7.892676 18.173558 0.104653e+07 6.019750 13.860987 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5960 -5.6919 0.9946 6.3345 -65.8801 -57.6319 -48.0516 8.9024 1.0630 2.4778 -8.6922 -0.4440 9.1362 8.9024 1.0630 2.4778 -15.3820 -24.6111 2.4154 12.9305 22.8785 25.1555 0.7941 -25.9679 0.3073 17.0502 -1116.3415 -859.4146 -188.2272 39.8411 14.5273 36.7485 24.1435 8.3661 7.9483 -343.6972 -176.2198 -123.4645 12.4995 -19.2812 2.6190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1076064 7.121E-9 6.956E-5 0.1355618 0.1516301 -706.9559763 -706.9550321 -707.0156525 2.9130413,-1.1575604,-1.7554809,5.8454507,2.2559813,-6.791081 C01 [X(B1F3H10O5)] 0.2318203 1.2341116 2.1527078 1.4683093 -0.3907117 -0.2772967 -0.3456853 0.4594012 0.0494874 -0.2648445 0.060369 0.4781823 -1.0414677 0.1344201 -0.1140836 0.0855626 -1.0437268 -0.1104584 -0.1415165 -0.109362 -1.0790331 0.3134495 -0.049515 0.0009002 0.0055237 0.4028281 0.0097114 -0.0145194 0.0042195 0.4181456 -0.979514 -0.1289656 -0.0498601 -0.1177531 -0.6681172 -0.0479845 -0.0311076 -0.0630307 -1.1064036 0.760479 0.0713149 -0.1780917 0.1116223 0.3703859 -0.0084292 -0.1853721 0.0081343 0.5036507 0.5725437 -0.3568757 0.0606257 -0.3948986 0.8572647 -0.0783338 0.0745223 -0.0842257 0.4344565 0.3685484 0.0690192 -0.0191904 0.024334 0.3136329 0.0416534 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-0.0752834 -0.762521 0.2157161 0.1894544 0.2643394 -1.074424 -0.7562117 -0.1484014 -0.2899541 -0.128917 -0.7262125 -0.2439861 -0.2658076 -0.2295198 -1.0185607 73.5521446|-0.7117195|67.6808184|2.378128|1.6320241|69.961314 -0.000086582 0.000113851 0.000030111 -0.000025768 0.000090347 0.000105258 -0.000026892 -0.000011218 -0.000034077 -0.000132289 0.000054584 0.000073381 0.000112814 -0.000002810 -0.000040185 0.000065334 -0.000157097 0.000023448 -0.000005494 -0.000000596 -0.000003599 0.000009551 -0.000035861 -0.000099953 0.000110276 0.000045153 0.000092003 0.000068060 0.000065464 -0.000006333 -0.000067691 0.000062158 0.000028877 0.000006080 -0.000253121 -0.000032684 -0.000078153 -0.000023077 -0.000070189 -0.000004575 0.000045178 -0.000014097 0.000018602 -0.000009453 0.000010114 -0.000001400 -0.000111678 -0.000030382 -0.000035094 0.000023054 -0.000011076 0.000020152 0.000031719 -0.000064488 0.000053069 0.000073404 0.000043872 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:-1.1391,.8485,-.8826;1.1257,1.6714,.8979;1.6009,2.4974,.7405;-1.4108,1.4855,2.124;-.4928,1.5713,1.7977;1.8034,.9899,1.1266;-1.4522,.6011,2.5095;-.1683,.5735,-1.0634;.3838,1.0478,-.3561;-2.5192,1.3315,-.3739;-3.1599,.6105,-.4321;-2.2772,1.3972,.5817;2.8144,-.4374,1.2163;2.5654,-1.0032,1.9585;2.436,-.8711,.434;.0291,-.9252,-1.0469;1.4127,-1.1618,-1.1758;-.436,-1.4544,.1635;-.674,-1.4555,-2.1262; 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 scrf=(smd,Solvent=Water) 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:-1.1391,.8485,-.8826;1.1257,1.6714,.8979;1.6009,2.4974,.7405;-1.4108,1.4855,2.124;-.4928,1.5713,1.7977;1.8034,.9899,1.1266;-1.4522,.6011,2.5095;-.1683,.5735,-1.0634;.3838,1.0478,-.3561;-2.5192,1.3315,-.3739;-3.1599,.6105,-.4321;-2.2772,1.3972,.5817;2.8144,-.4374,1.2163;2.5654,-1.0032,1.9585;2.436,-.8711,.434;.0291,-.9252,-1.0469;1.4127,-1.1618,-1.1758;-.436,-1.4544,.1635;-.674,-1.4555,-2.1262; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 5H2O-BF3/ CONF3 water 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 41 563.8049976097 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) -0.0188131911 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.996057 0.000000 3.586142 0.965821 0.000000 3.085271 2.823477 3.465278 0.000000 2.850188 1.854579 2.521691 0.978016 0.000000 3.565809 0.987944 1.569307 3.401727 2.461942 0.000000 3.415427 3.223144 4.005822 0.965718 1.538950 3.558449 0.000000 1.025070 2.593576 3.175791 3.540529 3.047433 2.976135 3.796690 0.000000 1.623564 1.584856 2.187504 3.092408 2.383524 2.053569 3.432477 1.014943 0.000000 1.548144 3.875374 4.424520 2.737071 2.979811 4.588383 3.160007 2.564526 2.916872 0.000000 2.084107 4.610989 5.253632 3.218461 3.606689 5.216160 3.401336 3.057763 3.571410 0.966274 0.000000 1.934064 3.428570 4.034239 1.771122 2.166257 4.136937 2.242887 2.798690 2.842972 0.987991 1.557553 0.000000 4.657092 2.720248 3.211192 4.730115 3.912867 1.751317 4.577627 3.887845 3.253600 5.839918 6.285521 5.449098 0.000000 5.022305 3.217257 3.829833 4.693775 4.000823 2.290152 4.361022 4.369329 3.784606 6.061668 6.410809 5.577471 0.965917 0.000000 4.179930 2.897587 3.483946 4.817438 4.050036 2.083965 4.646822 3.333425 2.918576 5.482540 5.853215 5.232730 0.971141 1.535606 0.000000 2.130215 3.424518 4.168924 4.235521 3.820549 3.397089 4.143858 1.511758 2.120369 3.469772 3.592529 3.655841 3.621892 3.933394 2.826605 0.000000 3.261709 3.522684 4.134881 5.086174 4.465677 3.175451 4.989653 2.350153 2.571535 4.724304 4.960143 4.822109 2.865609 3.343340 1.929634 1.409604 0.000000 2.625315 3.570592 4.483176 3.665666 3.439278 3.452141 3.280425 2.385292 2.683901 3.519904 3.469658 3.420061 3.564818 3.526215 2.943162 1.400535 2.301577 0.000000 2.659202 4.707548 5.386838 5.220747 4.958879 4.764217 5.130694 2.345594 3.243214 3.773911 3.649420 4.247469 4.937317 5.232835 4.070424 1.392907 2.311607 2.302011 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:1.1683,.8842,-.7469;.2518,-1.9631,-.9176;.2919,-2.4442,-1.7542;2.4681,-1.4726,.7615;1.7048,-1.745,.2141;-.6096,-2.1964,-.4938;2.1055,-1.3616,1.6496;.1987,.6295,-.9608;.1931,-.3832,-1.0276;2.6588,1.0208,-.3512;2.7563,1.7032,.3259;2.7346,.1588,.1254;-2.1829,-2.1839,.2754;-2.1171,-2.3643,1.222;-2.3115,-1.2233,.2129;-.7837,1.1501,.0636;-2.0483,.6257,-.2722;-.4116,.7196,1.3433;-.7792,2.5408,-.016; 1.1019868 0.9867730 0.6324731 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= 1.66D-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 -707.107606419394 -707.107606419371 0.000000000024 -707.107606419 2 7.048345104929e+02 -2.805254948983e+03 8.295167775968e+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. PT73.700S Fri Apr 21 22:53:06 2023 -24.65634 -24.65013 -24.64813 -19.17228 -19.14311 -19.13747 -19.13641 -19.12944 -6.87227 -1.20994 -1.16755 -1.16279 -1.07225 -1.03408 -1.02710 -1.01973 -1.01048 -0.59559 -0.58398 -0.55250 -0.54720 -0.54066 -0.53477 -0.53296 -0.51051 -0.50248 -0.44844 -0.43382 -0.42545 -0.41651 -0.41634 -0.40612 -0.40235 -0.39517 -0.38806 -0.37763 -0.37156 -0.34506 -0.33749 -0.33349 -0.32604 -0.00576 0.02103 0.02591 0.03446 0.07104 0.07655 0.09159 0.10019 0.11672 0.13343 0.14333 0.14983 0.15403 0.15597 0.15893 0.16820 0.16912 0.18494 0.19592 0.20934 0.20948 0.21780 0.22546 0.23345 0.23947 0.24692 0.25053 0.25378 0.26529 0.26998 0.27891 0.27958 0.28200 0.28691 0.29135 0.29768 0.31606 0.32746 0.32830 0.34886 0.36271 0.36783 0.37817 0.40212 0.41897 0.44444 0.45228 0.47454 0.48490 0.49825 0.50264 0.51613 0.54092 0.54442 0.55609 0.55916 0.56246 0.58625 0.59211 0.62179 0.63884 0.64980 0.67371 0.75745 0.92195 0.93534 0.95254 0.96125 0.96520 0.96987 0.98656 1.00182 1.01930 1.03396 1.05578 1.06874 1.07623 1.08314 1.11468 1.14703 1.16288 1.22253 1.22833 1.24791 1.28122 1.29261 1.30254 1.32759 1.33234 1.33590 1.35082 1.36585 1.36807 1.37657 1.39153 1.39946 1.40885 1.42662 1.43669 1.44383 1.46120 1.46656 1.47911 1.50465 1.55614 1.56573 1.59640 1.60339 1.63335 1.63568 1.66058 1.67198 1.73511 1.73953 1.74923 1.81877 1.84045 1.94158 1.99693 1.99850 2.01637 2.02583 2.04361 2.05212 2.08082 2.18760 2.22856 2.26012 2.29703 2.29824 2.36101 2.38390 2.39844 2.44165 2.59958 2.61588 2.62885 2.66452 2.67678 2.70610 2.74020 2.78343 2.83775 2.85891 3.07825 3.08558 3.09997 3.11858 3.13159 3.14328 3.14991 3.17835 3.23215 3.27962 3.29833 3.31796 3.32408 3.33477 3.42147 3.61193 3.67945 3.70143 3.72026 3.76460 3.77011 3.79420 3.79972 3.81255 3.82580 3.83301 3.87984 3.88315 3.88552 3.90230 3.90963 3.92977 3.95995 3.96840 4.08209 4.24355 4.25428 4.37960 4.63400 4.64434 4.98765 4.99776 5.01273 5.03309 5.09993 5.34814 5.37475 5.39178 5.42947 5.51131 5.61026 5.63567 5.64806 5.67007 5.71609 6.29667 6.30476 6.32424 6.37946 6.39941 6.44517 6.44994 6.57009 6.61344 14.54569 49.87545 49.87830 49.89508 49.90656 49.96700 66.81421 66.82930 66.84102 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 0.541007 -0.802063 0.349460 -0.661303 0.394247 0.451684 0.297875 -0.822202 0.543724 -0.731715 0.328073 0.416433 -0.642753 0.313406 0.324897 0.927010 -0.429353 -0.396714 -0.401713 -0.00000 2.5960 -5.6919 0.9946 6.3345 -65.8801 -57.6319 -48.0516 8.9024 1.0630 2.4778 -8.6922 -0.4440 9.1362 8.9024 1.0630 2.4778 -15.3820 -24.6111 2.4154 12.9304 22.8784 25.1555 0.7941 -25.9679 0.3073 17.0502 -1116.3417 -859.4147 -188.2272 39.8411 14.5273 36.7485 24.1436 8.3661 7.9484 -343.6972 -176.2199 -123.4646 12.4995 -19.2812 2.6190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1076064 RMSD=6.858e-09 Dipole=0.2318209,1.2341123,2.152707 Quadrupole=2.9130437,-1.1575635,-1.7554802,5.8454515,2.2559816,-6.7910812 PG=C01 [X(B1F3H10O5)] 0 -1.1390633729 0.8485358171 -0.8825727786 0 1.1257414821 1.6713746263 0.8978638752 0 1.6008842654 2.4973831306 0.7405114048 0 -1.4108243754 1.4855424879 2.1239639757 0 -0.4928452027 1.5712791195 1.7976544323 0 1.8034160094 0.9898588145 1.1266144632 0 -1.4522195809 0.6010675265 2.5094521467 0 -0.1682914158 0.5734834222 -1.063449475 0 0.3837897796 1.0477989647 -0.3561022336 0 -2.5192011538 1.3314656951 -0.3738987857 0 -3.159935368 0.6105233998 -0.432095757 0 -2.2771980505 1.3972216052 0.5817350414 0 2.8143922686 -0.4373760542 1.2162657697 0 2.5654130632 -1.0031675996 1.9584820622 0 2.4360269873 -0.8710726454 0.4340493402 0 0.0290565117 -0.9252465341 -1.0469151793 0 1.4126815699 -1.1617726023 -1.1758398685 0 -0.4360267095 -1.4544441445 0.1635170444 0 -0.6739763768 -1.455490035 -2.1261628448 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 scrf=(smd,Solvent=Water) 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:-1.1391,.8485,-.8826;1.1257,1.6714,.8979;1.6009,2.4974,.7405;-1.4108,1.4855,2.124;-.4928,1.5713,1.7977;1.8034,.9899,1.1266;-1.4522,.6011,2.5095;-.1683,.5735,-1.0634;.3838,1.0478,-.3561;-2.5192,1.3315,-.3739;-3.1599,.6105,-.4321;-2.2772,1.3972,.5817;2.8144,-.4374,1.2163;2.5654,-1.0032,1.9585;2.436,-.8711,.434;.0291,-.9252,-1.0469;1.4127,-1.1618,-1.1758;-.436,-1.4544,.1635;-.674,-1.4555,-2.1262; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF3 water 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 41 563.8049976097 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) -0.0188131911 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.996057 0.000000 3.586142 0.965821 0.000000 3.085271 2.823477 3.465278 0.000000 2.850188 1.854579 2.521691 0.978016 0.000000 3.565809 0.987944 1.569307 3.401727 2.461942 0.000000 3.415427 3.223144 4.005822 0.965718 1.538950 3.558449 0.000000 1.025070 2.593576 3.175791 3.540529 3.047433 2.976135 3.796690 0.000000 1.623564 1.584856 2.187504 3.092408 2.383524 2.053569 3.432477 1.014943 0.000000 1.548144 3.875374 4.424520 2.737071 2.979811 4.588383 3.160007 2.564526 2.916872 0.000000 2.084107 4.610989 5.253632 3.218461 3.606689 5.216160 3.401336 3.057763 3.571410 0.966274 0.000000 1.934064 3.428570 4.034239 1.771122 2.166257 4.136937 2.242887 2.798690 2.842972 0.987991 1.557553 0.000000 4.657092 2.720248 3.211192 4.730115 3.912867 1.751317 4.577627 3.887845 3.253600 5.839918 6.285521 5.449098 0.000000 5.022305 3.217257 3.829833 4.693775 4.000823 2.290152 4.361022 4.369329 3.784606 6.061668 6.410809 5.577471 0.965917 0.000000 4.179930 2.897587 3.483946 4.817438 4.050036 2.083965 4.646822 3.333425 2.918576 5.482540 5.853215 5.232730 0.971141 1.535606 0.000000 2.130215 3.424518 4.168924 4.235521 3.820549 3.397089 4.143858 1.511758 2.120369 3.469772 3.592529 3.655841 3.621892 3.933394 2.826605 0.000000 3.261709 3.522684 4.134881 5.086174 4.465677 3.175451 4.989653 2.350153 2.571535 4.724304 4.960143 4.822109 2.865609 3.343340 1.929634 1.409604 0.000000 2.625315 3.570592 4.483176 3.665666 3.439278 3.452141 3.280425 2.385292 2.683901 3.519904 3.469658 3.420061 3.564818 3.526215 2.943162 1.400535 2.301577 0.000000 2.659202 4.707548 5.386838 5.220747 4.958879 4.764217 5.130694 2.345594 3.243214 3.773911 3.649420 4.247469 4.937317 5.232835 4.070424 1.392907 2.311607 2.302011 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:1.1683,.8842,-.7469;.2518,-1.9631,-.9176;.2919,-2.4442,-1.7542;2.4681,-1.4726,.7615;1.7048,-1.745,.2141;-.6096,-2.1964,-.4938;2.1055,-1.3616,1.6496;.1987,.6295,-.9608;.1931,-.3832,-1.0276;2.6588,1.0208,-.3512;2.7563,1.7032,.3259;2.7346,.1588,.1254;-2.1829,-2.1839,.2754;-2.1171,-2.3643,1.222;-2.3115,-1.2233,.2129;-.7837,1.1501,.0636;-2.0483,.6257,-.2722;-.4116,.7196,1.3433;-.7792,2.5408,-.016; 1.1019868 0.9867730 0.6324731 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= 1.66D-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 -707.107606419394 -707.107606419383 0.000000000011 -707.107606419 2 7.048345104929e+02 -2.805254948983e+03 8.295167775968e+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 7.8372 158.20 0.0426 0.000 41 42 0.67551 41 44 -0.15360 -706.819594342 2 Singlet-A 7.9986 155.01 0.0796 0.000 40 42 0.66106 40 43 -0.22139 3 Singlet-A 8.1346 152.42 0.0430 0.000 39 42 0.66633 39 43 0.12838 4 Singlet-A 8.3412 148.64 0.0956 0.000 38 42 0.67489 39 43 -0.12890 5 Singlet-A 8.7626 141.49 0.0189 0.000 39 43 0.11230 41 42 -0.12314 41 43 0.65270 41 44 -0.12660 6 Singlet-A 8.9249 138.92 0.0079 0.000 40 42 0.22706 40 43 0.63812 7 Singlet-A 8.9271 138.89 0.0077 0.000 39 43 0.11194 41 42 0.14419 41 43 0.11882 41 44 0.62691 41 45 -0.10199 41 46 -0.14332 8 Singlet-A 8.9747 138.15 0.0165 0.000 37 42 -0.29066 39 42 -0.10467 39 43 0.56789 41 43 -0.18426 41 44 -0.11200 9 Singlet-A 9.0957 136.31 0.0264 0.000 37 42 0.60617 38 43 -0.10832 39 43 0.29381 10 Singlet-A 9.1599 135.36 0.0009 0.000 40 44 -0.21254 41 44 0.12566 41 45 0.64578 11 Singlet-A 9.1683 135.23 0.0065 0.000 40 44 0.64372 41 45 0.21508 12 Singlet-A 9.2317 134.30 0.0044 0.000 36 42 -0.17373 38 43 0.56741 38 45 0.10320 39 44 0.24299 40 45 -0.15624 13 Singlet-A 9.2538 133.98 0.0002 0.000 36 42 0.60964 39 44 0.31729 14 Singlet-A 9.2586 133.91 0.0019 0.000 36 42 -0.27499 37 42 -0.10245 38 43 -0.28349 39 44 0.55248 15 Singlet-A 9.3021 133.29 0.0027 0.000 38 43 0.20383 40 45 0.65028 16 Singlet-A 9.3955 131.96 0.0085 0.000 38 44 0.34408 38 45 0.15361 39 45 0.55599 17 Singlet-A 9.4606 131.05 0.0087 0.000 35 42 0.22347 38 44 0.53297 39 45 -0.36985 18 Singlet-A 9.5229 130.20 0.0039 0.000 35 42 0.58861 38 44 -0.10924 38 45 -0.26842 39 45 0.17068 19 Singlet-A 9.5805 129.41 0.0176 0.000 35 42 0.25368 38 44 -0.21673 38 45 0.58877 20 Singlet-A 9.7337 127.38 0.0362 0.000 34 42 0.66183 41 46 -0.10791 PT2203S Fri Apr 21 22:57:42 2023 -24.65634 -24.65013 -24.64813 -19.17228 -19.14311 -19.13747 -19.13641 -19.12944 -6.87227 -1.20994 -1.16755 -1.16279 -1.07225 -1.03408 -1.02710 -1.01973 -1.01048 -0.59559 -0.58398 -0.55250 -0.54720 -0.54066 -0.53477 -0.53296 -0.51051 -0.50248 -0.44844 -0.43382 -0.42545 -0.41651 -0.41634 -0.40612 -0.40235 -0.39517 -0.38806 -0.37763 -0.37156 -0.34506 -0.33749 -0.33349 -0.32604 -0.00576 0.02103 0.02591 0.03446 0.07104 0.07655 0.09159 0.10019 0.11672 0.13343 0.14333 0.14983 0.15403 0.15597 0.15893 0.16820 0.16912 0.18494 0.19592 0.20934 0.20948 0.21780 0.22546 0.23345 0.23947 0.24692 0.25053 0.25378 0.26529 0.26998 0.27891 0.27958 0.28200 0.28691 0.29135 0.29768 0.31606 0.32746 0.32830 0.34886 0.36271 0.36783 0.37817 0.40212 0.41897 0.44444 0.45228 0.47454 0.48490 0.49825 0.50264 0.51613 0.54092 0.54442 0.55609 0.55916 0.56246 0.58625 0.59211 0.62179 0.63884 0.64980 0.67371 0.75745 0.92195 0.93534 0.95254 0.96125 0.96520 0.96987 0.98656 1.00182 1.01930 1.03396 1.05578 1.06874 1.07623 1.08314 1.11468 1.14703 1.16288 1.22253 1.22833 1.24791 1.28122 1.29261 1.30254 1.32759 1.33234 1.33590 1.35082 1.36585 1.36807 1.37657 1.39153 1.39946 1.40885 1.42662 1.43669 1.44383 1.46120 1.46656 1.47911 1.50465 1.55614 1.56573 1.59640 1.60339 1.63335 1.63568 1.66058 1.67198 1.73511 1.73953 1.74923 1.81877 1.84045 1.94158 1.99693 1.99850 2.01637 2.02583 2.04361 2.05212 2.08082 2.18760 2.22856 2.26012 2.29703 2.29824 2.36101 2.38390 2.39844 2.44165 2.59958 2.61588 2.62885 2.66452 2.67678 2.70610 2.74020 2.78343 2.83775 2.85891 3.07825 3.08558 3.09997 3.11858 3.13159 3.14328 3.14991 3.17835 3.23215 3.27962 3.29833 3.31796 3.32408 3.33477 3.42147 3.61193 3.67945 3.70143 3.72026 3.76460 3.77011 3.79420 3.79972 3.81255 3.82580 3.83301 3.87984 3.88315 3.88552 3.90230 3.90963 3.92977 3.95995 3.96840 4.08209 4.24355 4.25428 4.37960 4.63400 4.64434 4.98765 4.99776 5.01273 5.03309 5.09993 5.34814 5.37475 5.39178 5.42947 5.51131 5.61026 5.63567 5.64806 5.67007 5.71609 6.29667 6.30476 6.32424 6.37946 6.39941 6.44517 6.44994 6.57009 6.61344 14.54569 49.87545 49.87830 49.89508 49.90656 49.96700 66.81421 66.82930 66.84102 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 0.541007 -0.802063 0.349460 -0.661303 0.394247 0.451684 0.297875 -0.822202 0.543724 -0.731715 0.328073 0.416433 -0.642753 0.313406 0.324897 0.927010 -0.429353 -0.396714 -0.401713 -0.00000 2.5960 -5.6919 0.9946 6.3345 -65.8801 -57.6319 -48.0516 8.9024 1.0630 2.4778 -8.6922 -0.4440 9.1362 8.9024 1.0630 2.4778 -15.3820 -24.6111 2.4154 12.9304 22.8784 25.1555 0.7941 -25.9679 0.3073 17.0502 -1116.3417 -859.4147 -188.2272 39.8411 14.5273 36.7485 24.1436 8.3661 7.9484 -343.6972 -176.2199 -123.4646 12.4995 -19.2812 2.6190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1076064 RMSD=6.858e-09 PG=C01 [X(B1F3H10O5)] 0 -1.1390633729 0.8485358171 -0.8825727786 0 1.1257414821 1.6713746263 0.8978638752 0 1.6008842654 2.4973831306 0.7405114048 0 -1.4108243754 1.4855424879 2.1239639757 0 -0.4928452027 1.5712791195 1.7976544323 0 1.8034160094 0.9898588145 1.1266144632 0 -1.4522195809 0.6010675265 2.5094521467 0 -0.1682914158 0.5734834222 -1.063449475 0 0.3837897796 1.0477989647 -0.3561022336 0 -2.5192011538 1.3314656951 -0.3738987857 0 -3.159935368 0.6105233998 -0.432095757 0 -2.2771980505 1.3972216052 0.5817350414 0 2.8143922686 -0.4373760542 1.2162657697 0 2.5654130632 -1.0031675996 1.9584820622 0 2.4360269873 -0.8710726454 0.4340493402 0 0.0290565117 -0.9252465341 -1.0469151793 0 1.4126815699 -1.1617726023 -1.1758398685 0 -0.4360267095 -1.4544441445 0.1635170444 0 -0.6739763768 -1.455490035 -2.1261628448 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 scrf=(smd,Solvent=Water) 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:-1.1391,.8485,-.8826;1.1257,1.6714,.8979;1.6009,2.4974,.7405;-1.4108,1.4855,2.124;-.4928,1.5713,1.7977;1.8034,.9899,1.1266;-1.4522,.6011,2.5095;-.1683,.5735,-1.0634;.3838,1.0478,-.3561;-2.5192,1.3315,-.3739;-3.1599,.6105,-.4321;-2.2772,1.3972,.5817;2.8144,-.4374,1.2163;2.5654,-1.0032,1.9585;2.436,-.8711,.434;.0291,-.9252,-1.0469;1.4127,-1.1618,-1.1758;-.436,-1.4544,.1635;-.674,-1.4555,-2.1262; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 5H2O-BF3/ CONF3 water 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 41 563.8049976097 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) -0.0188131911 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.996057 0.000000 3.586142 0.965821 0.000000 3.085271 2.823477 3.465278 0.000000 2.850188 1.854579 2.521691 0.978016 0.000000 3.565809 0.987944 1.569307 3.401727 2.461942 0.000000 3.415427 3.223144 4.005822 0.965718 1.538950 3.558449 0.000000 1.025070 2.593576 3.175791 3.540529 3.047433 2.976135 3.796690 0.000000 1.623564 1.584856 2.187504 3.092408 2.383524 2.053569 3.432477 1.014943 0.000000 1.548144 3.875374 4.424520 2.737071 2.979811 4.588383 3.160007 2.564526 2.916872 0.000000 2.084107 4.610989 5.253632 3.218461 3.606689 5.216160 3.401336 3.057763 3.571410 0.966274 0.000000 1.934064 3.428570 4.034239 1.771122 2.166257 4.136937 2.242887 2.798690 2.842972 0.987991 1.557553 0.000000 4.657092 2.720248 3.211192 4.730115 3.912867 1.751317 4.577627 3.887845 3.253600 5.839918 6.285521 5.449098 0.000000 5.022305 3.217257 3.829833 4.693775 4.000823 2.290152 4.361022 4.369329 3.784606 6.061668 6.410809 5.577471 0.965917 0.000000 4.179930 2.897587 3.483946 4.817438 4.050036 2.083965 4.646822 3.333425 2.918576 5.482540 5.853215 5.232730 0.971141 1.535606 0.000000 2.130215 3.424518 4.168924 4.235521 3.820549 3.397089 4.143858 1.511758 2.120369 3.469772 3.592529 3.655841 3.621892 3.933394 2.826605 0.000000 3.261709 3.522684 4.134881 5.086174 4.465677 3.175451 4.989653 2.350153 2.571535 4.724304 4.960143 4.822109 2.865609 3.343340 1.929634 1.409604 0.000000 2.625315 3.570592 4.483176 3.665666 3.439278 3.452141 3.280425 2.385292 2.683901 3.519904 3.469658 3.420061 3.564818 3.526215 2.943162 1.400535 2.301577 0.000000 2.659202 4.707548 5.386838 5.220747 4.958879 4.764217 5.130694 2.345594 3.243214 3.773911 3.649420 4.247469 4.937317 5.232835 4.070424 1.392907 2.311607 2.302011 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:1.1683,.8842,-.7469;.2518,-1.9631,-.9176;.2919,-2.4442,-1.7542;2.4681,-1.4726,.7615;1.7048,-1.745,.2141;-.6096,-2.1964,-.4938;2.1055,-1.3616,1.6496;.1987,.6295,-.9608;.1931,-.3832,-1.0276;2.6588,1.0208,-.3512;2.7563,1.7032,.3259;2.7346,.1588,.1254;-2.1829,-2.1839,.2754;-2.1171,-2.3643,1.222;-2.3115,-1.2233,.2129;-.7837,1.1501,.0636;-2.0483,.6257,-.2722;-.4116,.7196,1.3433;-.7792,2.5408,-.016; 1.1019868 0.9867730 0.6324731 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= 4.22D-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 -707.111439054934 -707.143505738218 -0.032066683284 -707.143660473138 -0.000154734920 -707.143821565089 -0.000161091951 -707.143830477172 -0.000008912083 -707.143831187775 -0.000000710603 -707.143831215100 -0.000000027325 -707.143831222727 -0.000000007627 -707.143831222746 -0.000000000019 -707.143831222816 -0.000000000070 -707.143831223 10 7.047301534123e+02 -2.805474908555e+03 8.298048694455e+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. PT955.500S Fri Apr 21 22:59:42 2023 -24.65423 -24.64811 -24.64595 -19.17004 -19.14266 -19.13708 -19.13607 -19.12927 -6.86155 -1.20579 -1.16419 -1.15933 -1.06984 -1.03301 -1.02580 -1.01854 -1.00928 -0.59203 -0.58167 -0.55121 -0.54553 -0.53920 -0.53350 -0.53009 -0.50733 -0.49950 -0.44765 -0.43257 -0.42414 -0.41602 -0.41550 -0.40576 -0.40154 -0.39457 -0.38756 -0.37676 -0.37091 -0.34503 -0.33740 -0.33366 -0.32627 -0.00609 0.02028 0.02546 0.03358 0.06904 0.07427 0.08878 0.09647 0.11338 0.12987 0.14023 0.14682 0.15156 0.15434 0.15645 0.16486 0.16543 0.18145 0.19094 0.20433 0.20635 0.21326 0.21919 0.22424 0.23079 0.23576 0.24275 0.24641 0.24913 0.26738 0.26884 0.27377 0.27429 0.27540 0.28485 0.28895 0.29563 0.30716 0.31771 0.34272 0.34932 0.36396 0.37338 0.37897 0.40009 0.41156 0.43120 0.43444 0.44144 0.45050 0.45828 0.45998 0.48266 0.50314 0.51430 0.52230 0.53660 0.53997 0.55094 0.55944 0.57093 0.57689 0.58526 0.60486 0.60892 0.63442 0.64220 0.65926 0.67042 0.68269 0.70649 0.72254 0.72704 0.74162 0.75841 0.76744 0.78521 0.79892 0.80697 0.82168 0.83866 0.85885 0.86792 0.88161 0.89879 0.91312 0.92845 0.94119 0.95428 0.95919 0.97121 0.98231 0.98316 1.00664 1.01290 1.02000 1.04261 1.05544 1.07209 1.08632 1.09576 1.10003 1.10234 1.12351 1.12570 1.14643 1.14739 1.17116 1.17385 1.17882 1.20530 1.22145 1.22805 1.23127 1.25682 1.26550 1.27533 1.28749 1.29658 1.30212 1.31625 1.32458 1.33705 1.33708 1.35900 1.36800 1.37560 1.37823 1.38866 1.39734 1.40628 1.41292 1.43320 1.44495 1.45830 1.47008 1.47381 1.50128 1.52437 1.53664 1.54722 1.56116 1.57218 1.61212 1.61388 1.62539 1.63728 1.64923 1.65373 1.66921 1.68008 1.69272 1.71398 1.74074 1.76223 1.78096 1.81960 1.83555 1.86771 1.88922 1.89720 1.95134 1.98140 2.01265 2.07782 2.10745 2.10929 2.13593 2.16631 2.19580 2.21208 2.26932 2.29482 2.30607 2.36821 2.44187 2.51490 2.55812 2.59676 2.63221 2.67658 2.70839 2.73360 2.75037 2.78493 2.79937 2.80470 2.82175 2.85829 2.87797 2.90936 2.97837 3.01370 3.09609 3.12679 3.14664 3.16241 3.19811 3.24733 3.27552 3.30371 3.31484 3.34948 3.35540 3.37217 3.38610 3.39724 3.41751 3.42709 3.45842 3.46656 3.47583 3.49145 3.51799 3.53538 3.56410 3.58004 3.63976 3.64823 3.66304 3.71313 3.75125 3.77727 3.83197 3.86483 4.01229 4.02896 4.04536 4.05259 4.07902 4.14679 4.15397 4.16038 4.20977 4.21245 4.27460 4.28090 4.32770 4.34379 4.35977 4.41040 4.60280 4.61849 4.62702 4.63362 4.64546 4.64945 4.65539 4.66984 4.69469 4.70956 4.72368 4.73377 4.75353 4.76367 4.80040 4.80687 4.82839 4.85369 4.86461 4.87912 4.89119 4.93614 4.94650 4.95562 4.99743 5.02133 5.02895 5.04056 5.05697 5.08344 5.12231 5.15352 5.15902 5.19448 5.20354 5.21935 5.25976 5.26621 5.27554 5.29137 5.31840 5.32278 5.34402 5.36836 5.37596 5.38360 5.40656 5.43450 5.43900 5.45441 5.47576 5.53165 5.54674 5.57073 5.59403 5.59937 5.60558 5.62738 5.65429 5.69763 5.71918 5.73180 5.75489 5.77071 5.81443 5.82831 5.85537 5.88751 5.92545 6.07554 6.36520 6.42142 6.46724 6.48142 6.51140 6.55655 6.64096 6.64428 6.64541 6.64825 6.66218 6.71361 6.71634 6.74837 6.75827 6.80194 6.86594 6.90637 6.91608 6.93345 6.94543 6.95894 6.98861 7.00050 7.00753 7.01693 7.05891 7.05937 7.11749 7.13717 7.16447 7.22888 7.34052 7.35481 7.40751 7.42290 7.43768 7.63739 8.02132 8.03631 14.35942 14.37300 14.38397 14.38470 14.39621 14.40799 14.41496 14.43017 14.44701 14.45594 14.46668 14.47148 14.48296 14.52664 14.56275 14.67005 14.67678 14.68055 14.70230 14.77558 14.97045 15.04293 15.04542 15.07615 15.07678 15.98859 19.31831 19.33128 19.34775 19.35641 19.36311 19.37843 19.39680 19.39819 19.43533 19.45475 19.46569 19.52799 19.57574 19.60256 19.60830 50.00322 50.00888 50.02664 50.06117 50.10411 66.98884 67.05943 67.07035 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 0.597596 -0.804857 0.301346 -0.739881 0.452449 0.490898 0.282851 -0.993016 0.583773 -0.810730 0.289968 0.507797 -0.668576 0.283719 0.360651 1.160306 -0.418205 -0.451498 -0.424592 -0.00000 2.6882 -5.7068 0.7949 6.3582 -64.8068 -56.9755 -47.8519 8.8357 0.9906 2.4454 -8.2621 -0.4308 8.6928 8.8357 0.9906 2.4454 -13.2856 -25.2042 2.0904 12.4380 21.4987 23.8369 1.0661 -25.4604 -0.2316 16.3760 -1102.8497 -853.6385 -187.8102 37.7903 14.1309 38.6482 24.6633 7.9389 7.8563 -337.7785 -175.4604 -123.4052 11.7670 -18.9044 2.7425 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES16 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1438312 RMSD=2.786e-09 Dipole=0.2300942,1.31304,2.1167044 Quadrupole=3.0125032,-1.1760443,-1.8364589,5.5978708,2.2714016,-6.5872989 PG=C01 [X(B1F3H10O5)] 0 -1.1390633729 0.8485358171 -0.8825727786 0 1.1257414821 1.6713746263 0.8978638752 0 1.6008842654 2.4973831306 0.7405114048 0 -1.4108243754 1.4855424879 2.1239639757 0 -0.4928452027 1.5712791195 1.7976544323 0 1.8034160094 0.9898588145 1.1266144632 0 -1.4522195809 0.6010675265 2.5094521467 0 -0.1682914158 0.5734834222 -1.063449475 0 0.3837897796 1.0477989647 -0.3561022336 0 -2.5192011538 1.3314656951 -0.3738987857 0 -3.159935368 0.6105233998 -0.432095757 0 -2.2771980505 1.3972216052 0.5817350414 0 2.8143922686 -0.4373760542 1.2162657697 0 2.5654130632 -1.0031675996 1.9584820622 0 2.4360269873 -0.8710726454 0.4340493402 0 0.0290565117 -0.9252465341 -1.0469151793 0 1.4126815699 -1.1617726023 -1.1758398685 0 -0.4360267095 -1.4544441445 0.1635170444 0 -0.6739763768 -1.455490035 -2.1261628448