Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization 5H2O-BF3/ CONF46 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:-.56,1.4722,-1.3154;1.5686,1.6646,.8111;2.1491,.9071,1.1139;1.2551,-2.4572,1.3233;.7494,-2.3058,.5127;1.1355,1.9934,1.6032;.5957,-2.3741,2.0175;-.1088,.7655,-.7804;.5882,1.1622,-.1125;-1.5239,2.4587,-2.215;-2.3833,2.0927,-1.9809;-1.4139,2.2766,-3.1515;2.9256,-.3883,1.6348;3.7544,-.5961,1.2004;2.3504,-1.1845,1.5345;-1.0475,-.3349,-.258;-.5374,-1.5494,-.7094;-1.0396,-.2856,1.1216;-2.2972,-.0879,-.7879; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070930/Gau-20696.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070930/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF46/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/ CONF46 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 1 1 2 2 2 3 4 4 4 8 8 10 10 13 13 16 16 16 8 10 3 6 9 13 5 7 15 9 16 11 12 14 15 17 18 19 0.9945 1.6467 1.0013 0.9607 1.4376 1.5976 0.9674 0.961 1.6924 1.0438 1.5378 0.9629 0.9605 0.9585 0.9873 1.3924 1.3805 1.3798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 1 1 11 3 3 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.717 108.9829 109.9927 103.4714 108.9762 106.7918 112.1493 114.4773 117.5288 99.3164 110.6144 105.4977 116.6322 109.7252 106.4285 106.8809 108.0896 107.1104 110.6758 111.3108 112.4938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 15 1 3 9 15 10 13 8 13 10 13 8 13 19 16 4 1 19 16 4 1 -1 -1 -1 -1 -2 -2 -2 -2 170.3124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.5324 178.1993 175.3079 182.1361 183.4074 180.7265 178.2273 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 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 3 14 3 14 11 12 11 12 17 18 19 17 18 19 -164.2352 59.3282 80.5507 -55.8859 -147.838 91.4581 95.8944 -24.8095 35.8228 -90.6056 -74.4232 159.1485 -127.5552 123.4869 8.9066 -100.0514 124.3342 -116.5032 4.9412 -100.8831 18.2795 139.7239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 404 267 553.5753300708 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= 2.54D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 29 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00144 0.00265 0.00406 0.00576 0.00727 0.01214 0.01918 0.01929 0.02066 0.02267 0.02570 0.03118 0.04090 0.04606 0.04817 0.05465 0.06148 0.06667 0.07091 0.07474 0.08040 0.09077 0.10914 0.12043 0.12245 0.12809 0.13478 0.15244 0.16026 0.17823 0.20228 0.21828 0.26270 0.29867 0.36876 0.39494 0.42439 0.46259 0.47394 0.48484 0.49015 0.52269 0.53728 0.55362 0.55439 0.55480 0.56266 0.58895 0.88160 4.56457 -6.93680303e-08 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 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.87401 3.18368 1.87840 1.82002 2.82541 3.14344 1.83994 1.81891 3.24984 1.94709 2.91851 1.83143 1.81842 1.81615 1.86552 2.64486 2.61532 2.63593 1.84754 1.90743 1.95572 1.83237 1.91845 2.00231 1.96593 1.96849 2.00786 1.65733 2.16655 1.86601 2.16443 1.94643 1.86886 1.86904 1.87941 1.85188 1.93522 1.94666 1.97521 2.81166 3.01329 3.08481 3.02828 3.12529 3.20032 3.16150 3.09710 -2.84083 1.13505 1.40982 -0.89749 -2.45693 1.56704 1.75942 -0.49980 0.48227 -1.92360 -1.54898 2.32834 -2.36642 2.00005 -0.13105 -2.04776 2.26509 -1.93593 0.18396 -1.73034 0.35182 2.47171 -0.00002 0.00001 0.00001 -0.00000 0.00005 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00027 0.00002 -0.00001 0.00013 -0.00020 -0.00001 -0.00000 0.00014 -0.00005 0.00020 0.00001 -0.00001 -0.00000 -0.00003 -0.00005 -0.00005 -0.00000 -0.00001 0.00047 0.00006 0.00001 0.00026 0.00008 0.00011 -0.00004 -0.00023 -0.00024 -0.00015 0.00002 -0.00031 -0.00032 0.00001 -0.00003 -0.00007 -0.00001 0.00009 -0.00003 0.00005 -0.00001 -0.00009 -0.00008 -0.00003 0.00003 -0.00010 0.00010 0.00004 0.00020 0.00032 -0.00012 0.00000 -0.00010 0.00065 -0.00039 0.00037 -0.00084 -0.00009 -0.00109 -0.00034 0.00051 0.00073 0.00020 0.00042 -0.00014 -0.00008 -0.00008 -0.00024 -0.00019 -0.00018 -0.00002 0.00002 0.00002 0.00000 0.00024 -0.00020 -0.00001 -0.00000 -0.00004 -0.00006 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 0.00002 0.00006 0.00011 0.00001 0.00009 -0.00007 -0.00005 0.00001 0.00004 0.00013 -0.00010 -0.00002 -0.00001 0.00010 -0.00002 -0.00003 0.00001 -0.00002 -0.00000 0.00005 -0.00002 0.00003 -0.00014 0.00005 -0.00009 -0.00005 0.00010 -0.00001 -0.00030 0.00027 0.00028 0.00015 0.00015 0.00017 0.00011 0.00006 -0.00001 -0.00007 -0.00019 -0.00003 -0.00015 -0.00003 -0.00010 0.00000 -0.00006 0.00026 0.00026 0.00023 0.00024 0.00023 0.00021 -0.00004 0.00028 0.00004 -0.00001 0.00036 -0.00040 -0.00002 -0.00000 0.00010 -0.00011 0.00019 -0.00001 -0.00001 -0.00000 -0.00003 -0.00006 -0.00007 -0.00002 0.00001 0.00053 0.00017 0.00002 0.00035 0.00001 0.00006 -0.00003 -0.00019 -0.00011 -0.00025 -0.00000 -0.00032 -0.00023 -0.00001 -0.00005 -0.00006 -0.00004 0.00009 0.00002 0.00003 0.00002 -0.00024 -0.00003 -0.00012 -0.00002 -0.00000 0.00009 -0.00026 0.00048 0.00060 0.00003 0.00015 0.00008 0.00076 -0.00033 0.00036 -0.00091 -0.00028 -0.00112 -0.00049 0.00048 0.00063 0.00020 0.00035 0.00013 0.00017 0.00015 -0.00000 0.00004 0.00002 1.87398 3.18397 1.87844 1.82001 2.82577 3.14304 1.83992 1.81890 3.24994 1.94698 2.91870 1.83142 1.81842 1.81615 1.86549 2.64481 2.61525 2.63591 1.84755 1.90796 1.95589 1.83239 1.91879 2.00233 1.96599 1.96846 2.00767 1.65722 2.16630 1.86601 2.16410 1.94621 1.86885 1.86898 1.87936 1.85185 1.93531 1.94667 1.97524 2.81168 3.01305 3.08478 3.02816 3.12526 3.20032 3.16158 3.09684 -2.84035 1.13565 1.40985 -0.89734 -2.45685 1.56780 1.75909 -0.49944 0.48137 -1.92388 -1.55010 2.32785 -2.36594 2.00068 -0.13084 -2.04741 2.26522 -1.93576 0.18411 -1.73034 0.35186 2.47174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000012 0.001628 0.000610 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.464392e-08 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 3 4 4 4 8 8 10 10 13 13 16 16 16 8 10 3 6 9 13 5 7 15 9 16 11 12 14 15 17 18 19 0.9917 1.6847 0.994 0.9631 1.4951 1.6634 0.9737 0.9625 1.7197 1.0304 1.5444 0.9692 0.9623 0.9611 0.9872 1.3996 1.384 1.3949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 1 1 11 3 3 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.8565 109.2877 112.0544 104.9872 109.9189 114.7242 112.6397 112.786 115.042 94.9578 124.1341 106.9145 124.0126 111.5225 107.0776 107.088 107.6825 106.1051 110.8799 111.5353 113.1714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 3 9 15 1 3 9 10 13 8 13 10 13 8 19 16 4 1 19 16 4 -1 -1 -1 -1 -2 -2 -2 161.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.6485 176.7464 173.5078 179.0657 183.365 181.1404 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 3 14 3 14 11 12 11 12 17 18 19 17 18 -162.7675 65.0337 80.7766 -51.4222 -140.7717 89.7848 100.8071 -28.6364 27.6323 -110.2139 -88.7498 133.404 -135.5859 114.5946 -7.5084 -117.3279 129.7802 -110.9209 10.5399 -99.1409 20.158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0172815934 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:-.56,1.4722,-1.3154;1.5686,1.6646,.8111;2.1491,.9071,1.1139;1.2551,-2.4572,1.3233;.7494,-2.3058,.5127;1.1355,1.9934,1.6032;.5957,-2.3741,2.0175;-.1088,.7655,-.7805;.5882,1.1622,-.1125;-1.5239,2.4587,-2.215;-2.3833,2.0927,-1.9809;-1.4139,2.2766,-3.1515;2.9256,-.3883,1.6348;3.7544,-.5961,1.2004;2.3504,-1.1844,1.5345;-1.0475,-.3349,-.258;-.5374,-1.5494,-.7094;-1.0396,-.2856,1.1216;-2.2972,-.0879,-.7879; 0.000000 3.014925 0.000000 3.682365 1.001275 0.000000 5.069253 4.165346 3.487314 0.000000 4.396492 4.065006 3.555710 0.967381 0.000000 3.415339 0.960730 1.564198 4.460998 4.452102 0.000000 5.218886 4.325808 3.740992 0.961011 1.514105 4.420139 0.000000 0.994524 2.480985 2.950744 4.083134 3.441134 2.956020 4.263956 0.000000 1.691530 1.437562 2.001391 3.950556 3.527624 1.983429 4.128222 1.043771 0.000000 1.646737 4.399021 5.194237 6.664000 5.942090 4.676288 6.764748 2.631987 3.249965 0.000000 2.037724 4.857537 5.614775 6.697553 5.947926 5.023708 6.694238 2.894052 3.631282 0.962905 0.000000 2.178968 4.997251 5.724060 7.039711 6.253405 5.402549 7.237822 3.099824 3.806063 0.960451 1.530973 0.000000 4.930963 2.595099 1.597605 2.677297 3.109973 2.979565 3.085122 4.046317 3.304674 6.536426 6.885703 6.988761 0.000000 5.405581 3.168595 2.200890 3.118490 3.525041 3.704842 3.715595 4.549936 3.852276 6.989774 7.417581 7.341869 0.958501 0.000000 4.863077 3.041651 2.142845 1.692398 2.205626 3.402834 2.174277 3.899863 3.365241 6.507021 6.745739 6.935983 0.987287 1.558438 0.000000 2.149728 3.461913 3.693576 3.508058 2.776107 3.694669 3.469239 1.537821 2.222187 3.444014 3.262838 3.915013 4.401232 5.025184 3.934475 0.000000 3.081785 4.132454 4.071377 2.858240 1.929151 4.549545 3.065946 2.355270 2.996054 4.393696 4.276476 4.622826 4.340087 4.793294 3.675317 1.392414 0.000000 3.042804 3.271475 3.404451 3.165795 2.766251 3.187040 2.799713 2.364085 2.503817 4.347235 4.133661 4.996492 3.999616 4.804651 3.531384 1.380460 2.280755 0.000000 2.393719 4.535699 4.937255 4.763448 3.986548 4.672576 4.633140 2.348888 3.216311 3.019826 2.487024 3.457999 5.765243 6.390100 5.310050 1.379787 2.288906 2.294978 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:-1.7958,.9436,-.3995;.8105,2.2351,.3936;1.7189,1.9037,.1341;2.6881,-1.4187,-.2948;1.8093,-1.5577,-.6744;.8137,2.2787,1.3534;2.5856,-1.7033,.6174;-.8682,.5851,-.3905;-.177,1.2903,-.0522;-3.4105,1.2661,-.3782;-3.7167,.4967,.1133;-3.7853,1.1746,-1.2578;3.1234,1.2214,-.2039;3.546,1.4901,-1.0212;3.0142,.2415,-.2551;-.7443,-.8485,.1519;-.1127,-1.601,-.8349;.022,-.808,1.2993;-2.0247,-1.3052,.3881; 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1.4963010 0.7043482 0.5432095 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= 2.45D-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 -4.52972646e-01 1.13010140e+00 -3.70427221e-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 0.000765360 -0.002039850 0.001192177 0.001418580 0.000725381 -0.000187531 -0.000308536 0.001078606 0.000536218 0.002881707 0.000383914 0.001103189 -0.003559995 0.000419312 -0.004406324 -0.000542349 0.001615354 0.002439624 -0.002552455 -0.000645741 0.002379558 0.000832065 0.002818564 -0.000653731 -0.002503168 -0.001712423 -0.001583231 0.001878484 0.000844665 0.001595263 -0.003892931 -0.001895024 0.001213132 0.000036283 0.000524464 -0.003744192 -0.000015705 0.001709485 0.000516177 0.003655911 -0.001088956 -0.000447446 -0.000297223 -0.002552720 -0.000178856 0.000690608 0.000371281 -0.002423945 0.004891337 -0.006516025 -0.000496361 0.002537241 0.001081810 0.007992200 -0.005915214 0.004877903 -0.004845922 0.007992200 0.002606294 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.067514228221 -707.067515572851 -0.000001344630 -707.067515563245 0.000000009606 -707.067515594053 -0.000000030808 -707.067515594371 -0.000000000319 -707.067515594391 -0.000000000020 -707.067515594 6 7.049442701398e+02 -2.782496850251e+03 8.186327889834e+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) PT7871.100S Fri Apr 21 22:32:03 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 0.519048 -0.679669 0.445503 -0.563275 0.301367 0.264943 0.259591 -0.954797 0.580096 -0.560784 0.298363 0.286959 -0.702560 0.277389 0.430041 0.968611 -0.387985 -0.365775 -0.417069 -0.00000 -24.65066 -24.65025 -24.64286 -19.18056 -19.17055 -19.15121 -19.13988 -19.13802 -6.87206 -1.20801 -1.16665 -1.16108 -1.08099 -1.05804 -1.04240 -1.03228 -1.01850 -0.61132 -0.59651 -0.57915 -0.56428 -0.55381 -0.55129 -0.53231 -0.50994 -0.50212 -0.45557 -0.44303 -0.43273 -0.42568 -0.41407 -0.40837 -0.39930 -0.39429 -0.38277 -0.37301 -0.36756 -0.36458 -0.34978 -0.33691 -0.33373 -0.01654 -0.00270 0.02444 0.03585 0.05466 0.05751 0.08369 0.09591 0.11286 0.11692 0.11924 0.13444 0.13785 0.14133 0.14938 0.15639 0.16755 0.17166 0.18133 0.18894 0.19541 0.20119 0.20906 0.21908 0.23030 0.24040 0.24838 0.25355 0.25518 0.26797 0.28019 0.28311 0.29222 0.29380 0.30272 0.30779 0.31816 0.32738 0.33570 0.34346 0.35346 0.37558 0.37787 0.38477 0.39528 0.40673 0.44004 0.46224 0.46962 0.48735 0.49696 0.50185 0.50263 0.53415 0.55182 0.56099 0.56453 0.59356 0.60239 0.61124 0.62990 0.64469 0.65725 0.76691 0.89887 0.91053 0.93774 0.94221 0.94794 0.95944 0.96767 0.98767 1.00733 1.02076 1.02675 1.03247 1.06362 1.06835 1.08489 1.09888 1.13692 1.22986 1.24750 1.25943 1.25968 1.26746 1.27049 1.29512 1.30571 1.31974 1.34713 1.36364 1.36853 1.37895 1.38619 1.39351 1.40109 1.41250 1.42774 1.44109 1.44669 1.46379 1.46596 1.47709 1.51647 1.52501 1.54952 1.56898 1.58990 1.61741 1.63984 1.69568 1.70873 1.73138 1.75142 1.79830 1.89392 1.94613 1.96038 1.98429 1.99307 1.99867 2.02567 2.04938 2.08558 2.10250 2.21421 2.23890 2.26444 2.27597 2.30569 2.31754 2.35886 2.42429 2.46404 2.47094 2.52669 2.58581 2.59335 2.67692 2.69858 2.71910 2.74799 2.81148 3.06682 3.08542 3.09785 3.11272 3.13112 3.15291 3.17394 3.20139 3.21080 3.24990 3.28718 3.28973 3.29541 3.30724 3.42004 3.61834 3.65958 3.67198 3.72146 3.76378 3.77483 3.79830 3.80061 3.81527 3.81967 3.83572 3.85370 3.86308 3.87915 3.89444 3.89562 3.91757 3.96961 3.99049 4.09061 4.24557 4.26986 4.36013 4.63642 4.64604 4.93757 4.95187 4.98075 4.98936 5.04358 5.32032 5.33841 5.37951 5.38354 5.46943 5.58836 5.63214 5.64366 5.65780 5.75360 6.29756 6.30966 6.36763 6.39438 6.40592 6.43091 6.47920 6.58225 6.65663 14.53831 49.83037 49.86444 49.87887 49.90824 49.92543 66.81693 66.83559 66.84858 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 0.485526 -0.680011 0.442112 -0.598215 0.309732 0.264129 0.262447 -0.904997 0.585827 -0.572794 0.299637 0.290016 -0.706951 0.282366 0.425556 0.937786 -0.359017 -0.330956 -0.432192 -0.00000 -2.60576965e-01 9.12889118e-01 -3.46516816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6623 2.3203 -0.8808 2.5687 -38.0120 -56.9476 -52.0219 -2.6645 6.0324 -3.0866 10.9819 -7.9538 -3.0280 -2.6645 6.0324 -3.0866 -48.1105 -11.9545 0.0615 9.3085 13.5986 -34.6576 1.3312 11.1962 9.7216 -5.6855 -1127.9498 -652.3097 -155.3068 6.0464 63.6021 -8.8020 -7.8249 10.1187 5.8493 -342.0825 -212.8598 -108.0502 -89.5695 26.3016 1.4893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.0675156 9.864E-9 1.391E-5 -1.4441793,-3.7826024,5.2267817,-3.0534238,3.9279766,-6.0038874 C01 [X(B1F3H10O5)] 0.4578779 0.7943101 -0.4251589 0.000017985 -0.000008390 0.000012192 -0.000008384 -0.000002792 0.000012224 0.000032367 -0.000008089 0.000021603 -0.000017364 0.000016226 -0.000030094 0.000018696 -0.000004830 0.000022142 0.000013151 -0.000000268 0.000005861 0.000001948 0.000001613 0.000003980 -0.000007516 0.000000058 -0.000000179 -0.000033206 -0.000002607 -0.000044026 -0.000013588 -0.000005417 0.000002942 0.000001341 0.000010371 -0.000004178 0.000003937 -0.000002633 0.000002642 -0.000031360 0.000005370 -0.000005528 0.000002108 -0.000000925 -0.000002889 0.000017146 0.000000376 0.000008679 -0.000004064 -0.000021126 0.000008484 -0.000002308 0.000013687 -0.000003914 -0.000002489 0.000002328 -0.000015372 0.000011601 0.000007048 0.000005432 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:-.4804,1.5041,-1.4009;1.5973,1.6983,.8545;2.1812,.9462,1.1401;1.2275,-2.4847,1.3235;.6154,-2.2491,.604;1.1618,2.0118,1.6543;.6637,-2.6492,2.0861;-.0337,.8078,-.854;.6178,1.2047,-.1615;-1.676,2.3653,-2.2178;-2.3773,1.719,-2.0453;-1.6719,2.5276,-3.1663;2.9623,-.4364,1.6354;3.8422,-.6904,1.3441;2.3851,-1.2317,1.5418;-1.0219,-.24,-.2965;-.5023,-1.5018,-.6075;-1.0955,-.061,1.0739;-2.2352,-.0116,-.9457; Gaussian 16 GINC-CIBELES2-202 LAMSABHI Optimization 5H2O-BF3/ CONF46 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:-.4804,1.5041,-1.4009;1.5973,1.6983,.8545;2.1812,.9462,1.1401;1.2275,-2.4847,1.3235;.6154,-2.2491,.604;1.1619,2.0118,1.6543;.6637,-2.6492,2.0861;-.0337,.8078,-.854;.6178,1.2047,-.1615;-1.676,2.3653,-2.2178;-2.3773,1.719,-2.0453;-1.6719,2.5276,-3.1663;2.9623,-.4364,1.6354;3.8422,-.6904,1.3441;2.3851,-1.2317,1.5418;-1.0219,-.24,-.2965;-.5023,-1.5018,-.6075;-1.0955,-.061,1.0739;-2.2352,-.0116,-.9457; Optimization 5H2O-BF3/ CONF46 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/CONF46/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 3 4 4 4 8 8 10 10 13 13 16 16 16 8 10 3 6 9 13 5 7 15 9 16 11 12 14 15 17 18 19 0.9917 1.6847 0.994 0.9631 1.4951 1.6634 0.9737 0.9625 1.7197 1.0304 1.5444 0.9692 0.9623 0.9611 0.9872 1.3996 1.384 1.3949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 1 1 11 3 3 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 15 15 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.8565 109.2877 112.0544 104.9872 109.9189 114.7242 112.6397 112.786 115.042 94.9578 124.1341 106.9145 124.0126 111.5225 107.0776 107.088 107.6825 106.1051 110.8799 111.5353 113.1714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 3 9 15 1 3 9 15 10 13 8 13 10 13 8 13 19 16 4 1 19 16 4 1 -1 -1 -1 -1 -2 -2 -2 -2 161.096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.6485 176.7464 173.5078 179.0657 183.365 181.1404 177.4508 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 6 6 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 3 14 3 14 11 12 11 12 17 18 19 17 18 19 -162.7675 65.0337 80.7766 -51.4222 -140.7717 89.7848 100.8071 -28.6364 27.6323 -110.2139 -88.7498 133.404 -135.5859 114.5946 -7.5084 -117.3279 129.7802 -110.9209 10.5399 -99.1409 20.158 141.6188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00069 0.00114 0.00239 0.00317 0.00537 0.00698 0.00952 0.01230 0.01447 0.01569 0.01684 0.01828 0.01992 0.02279 0.02334 0.02661 0.02776 0.02869 0.03026 0.03575 0.03908 0.04793 0.05558 0.06188 0.07113 0.07470 0.08431 0.09900 0.10463 0.11324 0.12573 0.16455 0.18631 0.19442 0.24773 0.29957 0.32358 0.35921 0.40832 0.41023 0.43529 0.45886 0.47829 0.48645 0.51096 0.53664 0.53912 0.54056 0.54373 2.46094 Angle between quadratic step and forces= 76.41 degrees. 1 2 3 0.00258403 0.00000304 0.00000000 0.00000198 0.00000030 0.00000030 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 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.87401 3.18368 1.87840 1.82002 2.82541 3.14344 1.83994 1.81891 3.24984 1.94709 2.91851 1.83143 1.81842 1.81615 1.86552 2.64486 2.61532 2.63593 1.84754 1.90743 1.95572 1.83237 1.91845 2.00231 1.96593 1.96849 2.00786 1.65733 2.16655 1.86601 2.16443 1.94643 1.86886 1.86904 1.87941 1.85188 1.93522 1.94666 1.97521 2.81166 3.01329 3.08481 3.02828 3.12529 3.20032 3.16150 3.09710 -2.84083 1.13505 1.40982 -0.89749 -2.45693 1.56704 1.75942 -0.49980 0.48227 -1.92360 -1.54898 2.32834 -2.36642 2.00005 -0.13105 -2.04776 2.26509 -1.93593 0.18396 -1.73034 0.35182 2.47171 -0.00002 0.00001 0.00001 -0.00000 0.00005 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00012 0.00004 -0.00003 0.00167 -0.00047 -0.00008 0.00002 -0.00020 -0.00046 0.00021 -0.00003 0.00000 0.00001 -0.00002 -0.00013 -0.00006 -0.00009 -0.00001 0.00123 0.00117 -0.00009 0.00052 -0.00067 -0.00028 -0.00009 0.00021 0.00031 -0.00066 -0.00005 0.00010 -0.00055 0.00006 -0.00014 0.00010 -0.00022 0.00005 0.00022 -0.00003 0.00011 -0.00022 0.00039 -0.00080 0.00002 0.00048 0.00037 -0.00060 -0.00162 -0.00149 -0.00320 -0.00306 0.00167 0.00211 -0.00015 0.00029 0.00195 0.00224 0.00238 0.00268 -0.00109 -0.00114 -0.00091 -0.00096 0.00218 0.00221 0.00211 0.00189 0.00192 0.00182 -0.00003 0.00012 0.00004 -0.00003 0.00167 -0.00047 -0.00008 0.00002 -0.00020 -0.00046 0.00021 -0.00003 0.00000 0.00001 -0.00002 -0.00013 -0.00006 -0.00009 -0.00001 0.00123 0.00117 -0.00009 0.00052 -0.00067 -0.00028 -0.00009 0.00021 0.00031 -0.00066 -0.00005 0.00010 -0.00055 0.00006 -0.00014 0.00010 -0.00022 0.00005 0.00022 -0.00003 0.00011 -0.00022 0.00039 -0.00080 0.00002 0.00048 0.00037 -0.00060 -0.00162 -0.00149 -0.00320 -0.00307 0.00167 0.00211 -0.00015 0.00029 0.00195 0.00224 0.00238 0.00268 -0.00109 -0.00114 -0.00091 -0.00096 0.00218 0.00221 0.00211 0.00189 0.00192 0.00182 1.87399 3.18380 1.87845 1.81999 2.82708 3.14297 1.83986 1.81892 3.24964 1.94663 2.91872 1.83140 1.81843 1.81616 1.86550 2.64474 2.61526 2.63585 1.84754 1.90866 1.95689 1.83228 1.91897 2.00164 1.96566 1.96839 2.00808 1.65764 2.16589 1.86596 2.16453 1.94589 1.86892 1.86890 1.87952 1.85166 1.93527 1.94688 1.97519 2.81176 3.01306 3.08520 3.02748 3.12530 3.20080 3.16186 3.09650 -2.84245 1.13357 1.40662 -0.90055 -2.45526 1.56915 1.75926 -0.49951 0.48422 -1.92135 -1.54660 2.33102 -2.36751 1.99891 -0.13195 -2.04871 2.26727 -1.93372 0.18607 -1.72845 0.35374 2.47354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000012 0.008737 0.002583 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.154489e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 551.8693178449 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) -0.0170423110 0.000000 3.072724 0.000000 3.721836 0.994009 0.000000 5.123487 4.225415 3.565696 0.000000 4.393946 4.075398 3.598488 0.973653 0.000000 3.505563 0.963113 1.561662 4.509093 4.422304 0.000000 5.542402 4.614021 4.015532 0.962523 1.535955 4.707362 0.000000 0.991686 2.524394 2.983568 4.144032 3.448422 3.028321 4.591469 0.000000 1.682770 1.495143 2.050686 4.023558 3.537635 2.060202 4.461685 1.030355 0.000000 1.684733 4.538565 5.307258 6.670345 5.874098 4.813660 7.010182 2.642453 3.291876 0.000000 2.014892 4.920102 5.614639 6.481930 5.632143 5.128211 6.737807 2.782429 3.575444 0.969151 0.000000 2.362977 5.248083 5.990991 7.327194 6.500986 5.615521 7.735726 3.314766 4.002640 0.962269 1.551732 0.000000 4.983656 2.651364 1.663438 2.702285 3.139718 3.038993 3.222308 4.089193 3.379198 6.649061 6.834113 7.301840 0.000000 5.570990 3.314361 2.340768 3.171241 3.659232 3.818686 3.806656 4.701005 4.031812 7.243943 7.481730 7.816921 0.961068 0.000000 4.935136 3.110964 2.224062 1.719741 2.246426 3.468351 2.295346 3.968696 3.458498 6.600420 6.652465 7.263453 0.987189 1.566981 0.000000 2.134233 3.455742 3.705472 3.566920 2.743703 3.693870 3.784461 1.544407 2.189510 3.302544 2.955250 4.039523 4.432215 5.153065 3.996304 0.000000 3.108906 4.097126 4.030862 2.772602 1.809794 4.497804 3.151475 2.369468 2.962880 4.350246 3.994587 4.914347 4.262523 4.831351 3.609639 1.399602 0.000000 2.992097 3.224046 3.428576 3.366423 2.817011 3.119084 3.289067 2.366223 2.462408 4.130277 3.813309 5.001217 4.113595 4.984977 3.701876 1.383970 2.292379 0.000000 2.363015 4.566478 4.977161 4.822414 3.941234 4.732215 4.955015 2.350757 3.199010 2.753274 2.055367 3.419884 5.818606 6.529826 5.387323 1.394877 2.310373 2.319540 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:-1.7723,.9927,-.5178;.8826,2.2522,.3806;1.7782,1.9124,.115;2.687,-1.5161,-.2509;1.7477,-1.6369,-.477;.8948,2.3025,1.3423;2.7935,-1.9415,.6059;-.8491,.6321,-.485;-.1694,1.3146,-.1191;-3.4458,1.1051,-.3596;-3.5632,.191,-.0598;-4.0501,1.2378,-1.0966;3.2024,1.1366,-.255;3.7651,1.3712,-.9979;3.0856,.1566,-.2778;-.7772,-.7706,.1572;-.0456,-1.5852,-.7147;-.1295,-.6434,1.3736;-2.0961,-1.2077,.2807; 1.4963010 0.7043482 0.5432095 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= 2.45D-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 -707.067515594385 -707.067515594 1 7.049442741561e+02 -2.782496846090e+03 8.186327808054e+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= 2.76D+01 7.52D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 2.10D+00 1.95D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.17D-02 1.63D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 9.00D-05 1.17D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 1.41D-07 3.66D-05. 42 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 1.35D-10 1.31D-06. 4 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 1.11D-13 3.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 331 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.046 -0.375 56.392 0.964 0.146 49.317 71.284 0.357 64.677 1.307 -0.330 63.523 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2104.200S Fri Apr 21 22:36:28 2023 -24.65066 -24.65025 -24.64286 -19.18056 -19.17055 -19.15121 -19.13988 -19.13802 -6.87206 -1.20801 -1.16665 -1.16108 -1.08099 -1.05804 -1.04240 -1.03228 -1.01850 -0.61132 -0.59651 -0.57915 -0.56428 -0.55381 -0.55129 -0.53231 -0.50994 -0.50212 -0.45557 -0.44303 -0.43273 -0.42568 -0.41407 -0.40837 -0.39930 -0.39429 -0.38277 -0.37301 -0.36756 -0.36458 -0.34978 -0.33691 -0.33373 -0.01654 -0.00270 0.02444 0.03585 0.05466 0.05751 0.08369 0.09591 0.11286 0.11692 0.11924 0.13444 0.13785 0.14133 0.14938 0.15639 0.16755 0.17166 0.18133 0.18894 0.19541 0.20119 0.20906 0.21908 0.23030 0.24040 0.24838 0.25355 0.25518 0.26797 0.28019 0.28311 0.29222 0.29380 0.30272 0.30779 0.31816 0.32738 0.33570 0.34346 0.35346 0.37558 0.37787 0.38477 0.39528 0.40673 0.44004 0.46224 0.46962 0.48735 0.49696 0.50185 0.50263 0.53415 0.55182 0.56099 0.56453 0.59356 0.60239 0.61124 0.62990 0.64469 0.65725 0.76691 0.89887 0.91053 0.93774 0.94221 0.94794 0.95944 0.96767 0.98767 1.00733 1.02076 1.02675 1.03247 1.06362 1.06835 1.08489 1.09888 1.13692 1.22986 1.24750 1.25943 1.25968 1.26746 1.27049 1.29512 1.30571 1.31974 1.34713 1.36364 1.36853 1.37895 1.38619 1.39351 1.40109 1.41250 1.42774 1.44109 1.44669 1.46379 1.46596 1.47709 1.51647 1.52501 1.54952 1.56898 1.58990 1.61741 1.63984 1.69568 1.70873 1.73138 1.75142 1.79830 1.89392 1.94613 1.96038 1.98429 1.99307 1.99867 2.02567 2.04938 2.08558 2.10250 2.21421 2.23890 2.26444 2.27597 2.30569 2.31754 2.35886 2.42429 2.46404 2.47094 2.52669 2.58581 2.59335 2.67692 2.69858 2.71910 2.74799 2.81148 3.06682 3.08542 3.09785 3.11272 3.13112 3.15291 3.17394 3.20139 3.21080 3.24990 3.28718 3.28973 3.29541 3.30724 3.42004 3.61834 3.65958 3.67198 3.72146 3.76378 3.77483 3.79830 3.80061 3.81527 3.81967 3.83572 3.85370 3.86308 3.87915 3.89444 3.89562 3.91757 3.96961 3.99049 4.09061 4.24557 4.26986 4.36013 4.63642 4.64604 4.93757 4.95187 4.98075 4.98936 5.04358 5.32032 5.33841 5.37951 5.38354 5.46943 5.58836 5.63214 5.64366 5.65780 5.75360 6.29756 6.30966 6.36763 6.39438 6.40592 6.43091 6.47920 6.58225 6.65663 14.53831 49.83037 49.86444 49.87887 49.90824 49.92543 66.81693 66.83559 66.84858 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 0.485526 -0.680011 0.442112 -0.598215 0.309732 0.264129 0.262448 -0.904997 0.585827 -0.572795 0.299637 0.290016 -0.706951 0.282366 0.425556 0.937785 -0.359017 -0.330956 -0.432192 -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 0.026229 -0.026036 0.166356 0.016858 0.000971 0.937785 -0.359017 -0.330956 -0.432192 0.00000 -2.60577457e-01 9.12889401e-01 -3.46516851e-01 6.60460918e+01 -3.74826339e-01 5.63915472e+01 9.63694731e-01 1.46478541e-01 4.93166604e+01 -0.4984 -0.0011 0.0004 0.0008 3.7290 5.3071 15.9572 35.4677 43.2955 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 15.9470 35.4560 43.2927 57.4771 68.8254 85.6116 141.2459 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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:-.4804,1.5041,-1.4009;1.5973,1.6983,.8545;2.1812,.9462,1.1401;1.2275,-2.4847,1.3235;.6154,-2.2491,.604;1.1618,2.0118,1.6543;.6637,-2.6492,2.0861;-.0337,.8078,-.854;.6178,1.2047,-.1615;-1.676,2.3653,-2.2178;-2.3773,1.719,-2.0453;-1.6719,2.5276,-3.1663;2.9623,-.4364,1.6354;3.8422,-.6904,1.3441;2.3851,-1.2317,1.5418;-1.0219,-.24,-.2965;-.5023,-1.5018,-.6075;-1.0955,-.061,1.0739;-2.2352,-.0116,-.9457; 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:-.4804,1.5041,-1.4009;1.5973,1.6983,.8545;2.1812,.9462,1.1401;1.2275,-2.4847,1.3235;.6154,-2.2491,.604;1.1619,2.0118,1.6543;.6637,-2.6492,2.0861;-.0337,.8078,-.854;.6178,1.2047,-.1615;-1.676,2.3653,-2.2178;-2.3773,1.719,-2.0453;-1.6719,2.5276,-3.1663;2.9623,-.4364,1.6354;3.8422,-.6904,1.3441;2.3851,-1.2317,1.5418;-1.0219,-.24,-.2965;-.5023,-1.5018,-.6075;-1.0955,-.061,1.0739;-2.2352,-.0116,-.9457; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF4 #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/ CONF46 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 41 551.8693178449 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) -0.0170423110 0.000000 3.072724 0.000000 3.721836 0.994009 0.000000 5.123487 4.225415 3.565696 0.000000 4.393946 4.075398 3.598488 0.973653 0.000000 3.505563 0.963113 1.561662 4.509093 4.422304 0.000000 5.542402 4.614021 4.015532 0.962523 1.535955 4.707362 0.000000 0.991686 2.524394 2.983568 4.144032 3.448422 3.028321 4.591469 0.000000 1.682770 1.495143 2.050686 4.023558 3.537635 2.060202 4.461685 1.030355 0.000000 1.684733 4.538565 5.307258 6.670345 5.874098 4.813660 7.010182 2.642453 3.291876 0.000000 2.014892 4.920102 5.614639 6.481930 5.632143 5.128211 6.737807 2.782429 3.575444 0.969151 0.000000 2.362977 5.248083 5.990991 7.327194 6.500986 5.615521 7.735726 3.314766 4.002640 0.962269 1.551732 0.000000 4.983656 2.651364 1.663438 2.702285 3.139718 3.038993 3.222308 4.089193 3.379198 6.649061 6.834113 7.301840 0.000000 5.570990 3.314361 2.340768 3.171241 3.659232 3.818686 3.806656 4.701005 4.031812 7.243943 7.481730 7.816921 0.961068 0.000000 4.935136 3.110964 2.224062 1.719741 2.246426 3.468351 2.295346 3.968696 3.458498 6.600420 6.652465 7.263453 0.987189 1.566981 0.000000 2.134233 3.455742 3.705472 3.566920 2.743703 3.693870 3.784461 1.544407 2.189510 3.302544 2.955250 4.039523 4.432215 5.153065 3.996304 0.000000 3.108906 4.097126 4.030862 2.772602 1.809794 4.497804 3.151475 2.369468 2.962880 4.350246 3.994587 4.914347 4.262523 4.831351 3.609639 1.399602 0.000000 2.992097 3.224046 3.428576 3.366423 2.817011 3.119084 3.289067 2.366223 2.462408 4.130277 3.813309 5.001217 4.113595 4.984977 3.701876 1.383970 2.292379 0.000000 2.363015 4.566478 4.977161 4.822414 3.941234 4.732215 4.955015 2.350757 3.199010 2.753274 2.055367 3.419884 5.818606 6.529826 5.387323 1.394877 2.310373 2.319540 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:-1.7723,.9927,-.5178;.8826,2.2522,.3806;1.7782,1.9124,.115;2.687,-1.5161,-.2509;1.7477,-1.6369,-.477;.8948,2.3025,1.3423;2.7935,-1.9415,.6059;-.8491,.6321,-.485;-.1694,1.3146,-.1191;-3.4458,1.1051,-.3596;-3.5632,.191,-.0598;-4.0501,1.2378,-1.0966;3.2024,1.1366,-.255;3.7651,1.3712,-.9979;3.0856,.1566,-.2778;-.7772,-.7706,.1572;-.0456,-1.5852,-.7147;-.1295,-.6434,1.3736;-2.0961,-1.2077,.2807; 1.4963010 0.7043482 0.5432095 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= 2.45D-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 -707.067515594398 -707.067515594 1 7.049442688227e+02 -2.782496846431e+03 8.186327864801e+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. PT31.900S Fri Apr 21 22:36:32 2023 -24.65066 -24.65025 -24.64286 -19.18056 -19.17055 -19.15121 -19.13988 -19.13802 -6.87206 -1.20801 -1.16665 -1.16108 -1.08099 -1.05804 -1.04240 -1.03228 -1.01850 -0.61132 -0.59651 -0.57915 -0.56428 -0.55381 -0.55129 -0.53231 -0.50994 -0.50212 -0.45557 -0.44303 -0.43273 -0.42568 -0.41407 -0.40837 -0.39930 -0.39429 -0.38277 -0.37301 -0.36756 -0.36458 -0.34978 -0.33691 -0.33373 -0.01654 -0.00270 0.02444 0.03585 0.05466 0.05751 0.08369 0.09591 0.11286 0.11692 0.11924 0.13444 0.13785 0.14133 0.14938 0.15639 0.16755 0.17166 0.18133 0.18894 0.19541 0.20119 0.20906 0.21908 0.23030 0.24040 0.24838 0.25355 0.25518 0.26797 0.28019 0.28311 0.29222 0.29380 0.30272 0.30779 0.31816 0.32738 0.33570 0.34346 0.35346 0.37558 0.37787 0.38477 0.39528 0.40673 0.44004 0.46224 0.46962 0.48735 0.49696 0.50185 0.50263 0.53415 0.55182 0.56099 0.56453 0.59356 0.60239 0.61124 0.62990 0.64469 0.65725 0.76691 0.89887 0.91053 0.93774 0.94221 0.94794 0.95944 0.96767 0.98767 1.00733 1.02076 1.02675 1.03247 1.06362 1.06835 1.08489 1.09888 1.13692 1.22986 1.24750 1.25943 1.25968 1.26746 1.27049 1.29512 1.30571 1.31974 1.34713 1.36364 1.36853 1.37895 1.38619 1.39351 1.40109 1.41250 1.42774 1.44109 1.44669 1.46379 1.46596 1.47709 1.51647 1.52501 1.54952 1.56898 1.58990 1.61741 1.63984 1.69568 1.70873 1.73138 1.75142 1.79830 1.89392 1.94613 1.96038 1.98429 1.99307 1.99867 2.02567 2.04938 2.08558 2.10250 2.21421 2.23890 2.26444 2.27597 2.30569 2.31754 2.35886 2.42429 2.46404 2.47094 2.52669 2.58581 2.59335 2.67692 2.69858 2.71910 2.74799 2.81148 3.06682 3.08542 3.09785 3.11272 3.13112 3.15291 3.17394 3.20139 3.21080 3.24990 3.28718 3.28973 3.29541 3.30724 3.42004 3.61834 3.65958 3.67198 3.72146 3.76378 3.77483 3.79830 3.80061 3.81527 3.81967 3.83572 3.85370 3.86308 3.87915 3.89444 3.89562 3.91757 3.96961 3.99049 4.09061 4.24557 4.26986 4.36013 4.63642 4.64604 4.93757 4.95187 4.98075 4.98936 5.04358 5.32032 5.33841 5.37951 5.38354 5.46943 5.58836 5.63214 5.64366 5.65780 5.75360 6.29756 6.30966 6.36763 6.39438 6.40592 6.43091 6.47920 6.58225 6.65663 14.53831 49.83037 49.86444 49.87887 49.90824 49.92543 66.81693 66.83559 66.84858 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 0.485526 -0.680011 0.442112 -0.598215 0.309732 0.264129 0.262447 -0.904997 0.585827 -0.572794 0.299637 0.290016 -0.706951 0.282366 0.425556 0.937786 -0.359017 -0.330956 -0.432192 -0.00000 -0.6623 2.3203 -0.8808 2.5687 -38.0120 -56.9476 -52.0219 -2.6645 6.0324 -3.0866 10.9819 -7.9538 -3.0280 -2.6645 6.0324 -3.0866 -48.1104 -11.9545 0.0615 9.3085 13.5986 -34.6576 1.3312 11.1962 9.7216 -5.6855 -1127.9497 -652.3097 -155.3068 6.0464 63.6020 -8.8020 -7.8249 10.1187 5.8493 -342.0825 -212.8598 -108.0502 -89.5694 26.3016 1.4893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0675156 RMSD=2.445e-09 Dipole=0.4578781,0.7943103,-0.4251588 Quadrupole=-1.4441782,-3.7826024,5.2267807,-3.0534252,3.9279772,-6.0038876 PG=C01 [X(B1F3H10O5)] 0 -0.4803925798 1.504116344 -1.4009261914 0 1.5973479337 1.6983083091 0.8544926205 0 2.1811669121 0.9462281216 1.1401214951 0 1.2275220423 -2.484676967 1.3235322804 0 0.6153857465 -2.2490769934 0.6039616658 0 1.161849694 2.0117900243 1.6542787346 0 0.6637164469 -2.6491803067 2.0861020895 0 -0.0337406374 0.8077951635 -0.8540449696 0 0.6177604741 1.2047487257 -0.1615090242 0 -1.6759754065 2.365276801 -2.2178160881 0 -2.3773210184 1.7190438331 -2.0453323715 0 -1.6719027723 2.5275660918 -3.1662919259 0 2.9623144703 -0.4363620269 1.6353771532 0 3.8422445677 -0.6903602442 1.3440716125 0 2.3851072291 -1.2317340472 1.541794315 0 -1.0218963546 -0.2399884517 -0.2964701256 0 -0.5022638029 -1.5017723156 -0.6075456423 0 -1.0954566792 -0.0609905844 1.0739030213 0 -2.2351514058 -0.01162067 -0.9457320394 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:-.4804,1.5041,-1.4009;1.5973,1.6983,.8545;2.1812,.9462,1.1401;1.2275,-2.4847,1.3235;.6154,-2.2491,.604;1.1619,2.0118,1.6543;.6637,-2.6492,2.0861;-.0337,.8078,-.854;.6178,1.2047,-.1615;-1.676,2.3653,-2.2178;-2.3773,1.719,-2.0453;-1.6719,2.5276,-3.1663;2.9623,-.4364,1.6354;3.8422,-.6904,1.3441;2.3851,-1.2317,1.5418;-1.0219,-.24,-.2965;-.5023,-1.5018,-.6075;-1.0955,-.061,1.0739;-2.2352,-.0116,-.9457; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF4 #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/ CONF46 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 41 551.8693178449 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) -0.0170423110 0.000000 3.072724 0.000000 3.721836 0.994009 0.000000 5.123487 4.225415 3.565696 0.000000 4.393946 4.075398 3.598488 0.973653 0.000000 3.505563 0.963113 1.561662 4.509093 4.422304 0.000000 5.542402 4.614021 4.015532 0.962523 1.535955 4.707362 0.000000 0.991686 2.524394 2.983568 4.144032 3.448422 3.028321 4.591469 0.000000 1.682770 1.495143 2.050686 4.023558 3.537635 2.060202 4.461685 1.030355 0.000000 1.684733 4.538565 5.307258 6.670345 5.874098 4.813660 7.010182 2.642453 3.291876 0.000000 2.014892 4.920102 5.614639 6.481930 5.632143 5.128211 6.737807 2.782429 3.575444 0.969151 0.000000 2.362977 5.248083 5.990991 7.327194 6.500986 5.615521 7.735726 3.314766 4.002640 0.962269 1.551732 0.000000 4.983656 2.651364 1.663438 2.702285 3.139718 3.038993 3.222308 4.089193 3.379198 6.649061 6.834113 7.301840 0.000000 5.570990 3.314361 2.340768 3.171241 3.659232 3.818686 3.806656 4.701005 4.031812 7.243943 7.481730 7.816921 0.961068 0.000000 4.935136 3.110964 2.224062 1.719741 2.246426 3.468351 2.295346 3.968696 3.458498 6.600420 6.652465 7.263453 0.987189 1.566981 0.000000 2.134233 3.455742 3.705472 3.566920 2.743703 3.693870 3.784461 1.544407 2.189510 3.302544 2.955250 4.039523 4.432215 5.153065 3.996304 0.000000 3.108906 4.097126 4.030862 2.772602 1.809794 4.497804 3.151475 2.369468 2.962880 4.350246 3.994587 4.914347 4.262523 4.831351 3.609639 1.399602 0.000000 2.992097 3.224046 3.428576 3.366423 2.817011 3.119084 3.289067 2.366223 2.462408 4.130277 3.813309 5.001217 4.113595 4.984977 3.701876 1.383970 2.292379 0.000000 2.363015 4.566478 4.977161 4.822414 3.941234 4.732215 4.955015 2.350757 3.199010 2.753274 2.055367 3.419884 5.818606 6.529826 5.387323 1.394877 2.310373 2.319540 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:-1.7723,.9927,-.5178;.8826,2.2522,.3806;1.7782,1.9124,.115;2.687,-1.5161,-.2509;1.7477,-1.6369,-.477;.8948,2.3025,1.3423;2.7935,-1.9415,.6059;-.8491,.6321,-.485;-.1694,1.3146,-.1191;-3.4458,1.1051,-.3596;-3.5632,.191,-.0598;-4.0501,1.2378,-1.0966;3.2024,1.1366,-.255;3.7651,1.3712,-.9979;3.0856,.1566,-.2778;-.7772,-.7706,.1572;-.0456,-1.5852,-.7147;-.1295,-.6434,1.3736;-2.0961,-1.2077,.2807; 1.4963010 0.7043482 0.5432095 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= 2.45D-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 -707.067515594398 -707.067515594 1 7.049442688227e+02 -2.782496846431e+03 8.186327864801e+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 7.8360 158.22 0.0295 0.000 40 42 0.10778 41 42 0.52172 41 43 0.42963 -706.779549678 2 Singlet-A 7.9023 156.90 0.0715 0.000 40 42 0.52589 40 43 0.41810 41 43 -0.10241 41 44 0.12256 3 Singlet-A 8.1391 152.33 0.0604 0.000 38 42 0.23860 38 43 -0.17382 39 42 0.59813 39 43 0.13082 39 44 0.11517 4 Singlet-A 8.2876 149.60 0.0575 0.000 38 42 0.55465 38 43 -0.21418 39 42 -0.18876 39 43 -0.28316 39 44 -0.11094 5 Singlet-A 8.3168 149.08 0.0043 0.000 40 42 0.13593 41 42 -0.46062 41 43 0.47753 41 44 -0.13141 6 Singlet-A 8.4232 147.19 0.0041 0.000 40 42 -0.43331 40 43 0.49815 41 43 0.12758 7 Singlet-A 8.6801 142.84 0.0150 0.000 37 42 0.59339 38 42 -0.12896 39 42 0.14039 39 43 -0.29327 8 Singlet-A 8.7689 141.39 0.0024 0.000 37 42 0.36110 38 42 0.15755 39 42 -0.22852 39 43 0.51477 9 Singlet-A 8.8938 139.40 0.0019 0.000 36 42 0.49141 40 43 0.12488 40 44 0.16555 41 43 -0.12298 41 44 -0.37415 41 45 -0.14340 10 Singlet-A 8.9177 139.03 0.0002 0.000 35 42 0.11130 36 42 0.48145 40 43 -0.11306 40 44 -0.12620 41 43 0.12590 41 44 0.40676 41 45 0.14697 11 Singlet-A 9.0271 137.35 0.0051 0.000 35 42 -0.16469 39 43 0.14313 40 43 0.11313 40 44 0.36281 40 45 -0.26743 40 46 -0.13292 41 44 0.28528 41 45 -0.27814 41 46 -0.11557 12 Singlet-A 9.0643 136.78 0.0084 0.000 40 44 0.44497 40 45 0.34729 40 46 0.16402 40 47 0.12019 41 43 -0.10576 41 44 0.13560 41 45 0.24545 41 46 0.11392 13 Singlet-A 9.1396 135.66 0.0023 0.000 35 42 0.44394 35 43 0.15391 37 43 -0.40515 38 43 0.11660 40 44 0.22762 41 45 -0.10090 14 Singlet-A 9.1867 134.96 0.0021 0.000 37 43 0.28876 38 42 0.26069 38 43 0.54549 15 Singlet-A 9.2019 134.74 0.0024 0.000 35 42 0.35080 35 43 0.18827 36 43 -0.13947 37 43 0.45283 38 42 -0.12024 38 43 -0.26432 16 Singlet-A 9.2977 133.35 0.0012 0.000 39 43 -0.12626 39 44 0.53568 39 45 -0.16837 40 45 0.21040 41 44 0.12088 41 45 -0.22639 17 Singlet-A 9.3200 133.03 0.0089 0.000 39 44 0.29879 39 45 -0.10613 40 44 0.16661 40 45 -0.37255 41 44 -0.14009 41 45 0.41901 18 Singlet-A 9.3440 132.69 0.0065 0.000 34 42 0.10679 35 42 0.15421 36 43 0.65240 19 Singlet-A 9.4254 131.54 0.0125 0.000 33 42 0.11616 34 42 0.57896 35 42 0.10304 35 43 -0.30985 36 43 -0.11362 37 43 0.10397 20 Singlet-A 9.5966 129.20 0.0480 0.000 33 42 0.52912 34 42 -0.28444 35 42 0.13233 35 43 -0.29762 PT1935S Fri Apr 21 22:40:34 2023 -24.65066 -24.65025 -24.64286 -19.18056 -19.17055 -19.15121 -19.13988 -19.13802 -6.87206 -1.20801 -1.16665 -1.16108 -1.08099 -1.05804 -1.04240 -1.03228 -1.01850 -0.61132 -0.59651 -0.57915 -0.56428 -0.55381 -0.55129 -0.53231 -0.50994 -0.50212 -0.45557 -0.44303 -0.43273 -0.42568 -0.41407 -0.40837 -0.39930 -0.39429 -0.38277 -0.37301 -0.36756 -0.36458 -0.34978 -0.33691 -0.33373 -0.01654 -0.00270 0.02444 0.03585 0.05466 0.05751 0.08369 0.09591 0.11286 0.11692 0.11924 0.13444 0.13785 0.14133 0.14938 0.15639 0.16755 0.17166 0.18133 0.18894 0.19541 0.20119 0.20906 0.21908 0.23030 0.24040 0.24838 0.25355 0.25518 0.26797 0.28019 0.28311 0.29222 0.29380 0.30272 0.30779 0.31816 0.32738 0.33570 0.34346 0.35346 0.37558 0.37787 0.38477 0.39528 0.40673 0.44004 0.46224 0.46962 0.48735 0.49696 0.50185 0.50263 0.53415 0.55182 0.56099 0.56453 0.59356 0.60239 0.61124 0.62990 0.64469 0.65725 0.76691 0.89887 0.91053 0.93774 0.94221 0.94794 0.95944 0.96767 0.98767 1.00733 1.02076 1.02675 1.03247 1.06362 1.06835 1.08489 1.09888 1.13692 1.22986 1.24750 1.25943 1.25968 1.26746 1.27049 1.29512 1.30571 1.31974 1.34713 1.36364 1.36853 1.37895 1.38619 1.39351 1.40109 1.41250 1.42774 1.44109 1.44669 1.46379 1.46596 1.47709 1.51647 1.52501 1.54952 1.56898 1.58990 1.61741 1.63984 1.69568 1.70873 1.73138 1.75142 1.79830 1.89392 1.94613 1.96038 1.98429 1.99307 1.99867 2.02567 2.04938 2.08558 2.10250 2.21421 2.23890 2.26444 2.27597 2.30569 2.31754 2.35886 2.42429 2.46404 2.47094 2.52669 2.58581 2.59335 2.67692 2.69858 2.71910 2.74799 2.81148 3.06682 3.08542 3.09785 3.11272 3.13112 3.15291 3.17394 3.20139 3.21080 3.24990 3.28718 3.28973 3.29541 3.30724 3.42004 3.61834 3.65958 3.67198 3.72146 3.76378 3.77483 3.79830 3.80061 3.81527 3.81967 3.83572 3.85370 3.86308 3.87915 3.89444 3.89562 3.91757 3.96961 3.99049 4.09061 4.24557 4.26986 4.36013 4.63642 4.64604 4.93757 4.95187 4.98075 4.98936 5.04358 5.32032 5.33841 5.37951 5.38354 5.46943 5.58836 5.63214 5.64366 5.65780 5.75360 6.29756 6.30966 6.36763 6.39438 6.40592 6.43091 6.47920 6.58225 6.65663 14.53831 49.83037 49.86444 49.87887 49.90824 49.92543 66.81693 66.83559 66.84858 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 0.485526 -0.680011 0.442112 -0.598215 0.309732 0.264129 0.262447 -0.904997 0.585827 -0.572794 0.299637 0.290016 -0.706951 0.282366 0.425556 0.937786 -0.359017 -0.330956 -0.432192 -0.00000 -0.6623 2.3203 -0.8808 2.5687 -38.0120 -56.9476 -52.0219 -2.6645 6.0324 -3.0866 10.9819 -7.9538 -3.0280 -2.6645 6.0324 -3.0866 -48.1104 -11.9545 0.0615 9.3085 13.5986 -34.6576 1.3312 11.1962 9.7216 -5.6855 -1127.9497 -652.3097 -155.3068 6.0464 63.6020 -8.8020 -7.8249 10.1187 5.8493 -342.0825 -212.8598 -108.0502 -89.5694 26.3016 1.4893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.0675156 RMSD=2.445e-09 PG=C01 [X(B1F3H10O5)] 0 -0.4803925798 1.504116344 -1.4009261914 0 1.5973479337 1.6983083091 0.8544926205 0 2.1811669121 0.9462281216 1.1401214951 0 1.2275220423 -2.484676967 1.3235322804 0 0.6153857465 -2.2490769934 0.6039616658 0 1.161849694 2.0117900243 1.6542787346 0 0.6637164469 -2.6491803067 2.0861020895 0 -0.0337406374 0.8077951635 -0.8540449696 0 0.6177604741 1.2047487257 -0.1615090242 0 -1.6759754065 2.365276801 -2.2178160881 0 -2.3773210184 1.7190438331 -2.0453323715 0 -1.6719027723 2.5275660918 -3.1662919259 0 2.9623144703 -0.4363620269 1.6353771532 0 3.8422445677 -0.6903602442 1.3440716125 0 2.3851072291 -1.2317340472 1.541794315 0 -1.0218963546 -0.2399884517 -0.2964701256 0 -0.5022638029 -1.5017723156 -0.6075456423 0 -1.0954566792 -0.0609905844 1.0739030213 0 -2.2351514058 -0.01162067 -0.9457320394 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:-.4804,1.5041,-1.4009;1.5973,1.6983,.8545;2.1812,.9462,1.1401;1.2275,-2.4847,1.3235;.6154,-2.2491,.604;1.1619,2.0118,1.6543;.6637,-2.6492,2.0861;-.0337,.8078,-.854;.6178,1.2047,-.1615;-1.676,2.3653,-2.2178;-2.3773,1.719,-2.0453;-1.6719,2.5276,-3.1663;2.9623,-.4364,1.6354;3.8422,-.6904,1.3441;2.3851,-1.2317,1.5418;-1.0219,-.24,-.2965;-.5023,-1.5018,-.6075;-1.0955,-.061,1.0739;-2.2352,-.0116,-.9457; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/gas/CONF4 #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/ CONF46 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 41 551.8693178449 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) -0.0170423110 0.000000 3.072724 0.000000 3.721836 0.994009 0.000000 5.123487 4.225415 3.565696 0.000000 4.393946 4.075398 3.598488 0.973653 0.000000 3.505563 0.963113 1.561662 4.509093 4.422304 0.000000 5.542402 4.614021 4.015532 0.962523 1.535955 4.707362 0.000000 0.991686 2.524394 2.983568 4.144032 3.448422 3.028321 4.591469 0.000000 1.682770 1.495143 2.050686 4.023558 3.537635 2.060202 4.461685 1.030355 0.000000 1.684733 4.538565 5.307258 6.670345 5.874098 4.813660 7.010182 2.642453 3.291876 0.000000 2.014892 4.920102 5.614639 6.481930 5.632143 5.128211 6.737807 2.782429 3.575444 0.969151 0.000000 2.362977 5.248083 5.990991 7.327194 6.500986 5.615521 7.735726 3.314766 4.002640 0.962269 1.551732 0.000000 4.983656 2.651364 1.663438 2.702285 3.139718 3.038993 3.222308 4.089193 3.379198 6.649061 6.834113 7.301840 0.000000 5.570990 3.314361 2.340768 3.171241 3.659232 3.818686 3.806656 4.701005 4.031812 7.243943 7.481730 7.816921 0.961068 0.000000 4.935136 3.110964 2.224062 1.719741 2.246426 3.468351 2.295346 3.968696 3.458498 6.600420 6.652465 7.263453 0.987189 1.566981 0.000000 2.134233 3.455742 3.705472 3.566920 2.743703 3.693870 3.784461 1.544407 2.189510 3.302544 2.955250 4.039523 4.432215 5.153065 3.996304 0.000000 3.108906 4.097126 4.030862 2.772602 1.809794 4.497804 3.151475 2.369468 2.962880 4.350246 3.994587 4.914347 4.262523 4.831351 3.609639 1.399602 0.000000 2.992097 3.224046 3.428576 3.366423 2.817011 3.119084 3.289067 2.366223 2.462408 4.130277 3.813309 5.001217 4.113595 4.984977 3.701876 1.383970 2.292379 0.000000 2.363015 4.566478 4.977161 4.822414 3.941234 4.732215 4.955015 2.350757 3.199010 2.753274 2.055367 3.419884 5.818606 6.529826 5.387323 1.394877 2.310373 2.319540 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:-1.7723,.9927,-.5178;.8826,2.2522,.3806;1.7782,1.9124,.115;2.687,-1.5161,-.2509;1.7477,-1.6369,-.477;.8948,2.3025,1.3423;2.7935,-1.9415,.6059;-.8491,.6321,-.485;-.1694,1.3146,-.1191;-3.4458,1.1051,-.3596;-3.5632,.191,-.0598;-4.0501,1.2378,-1.0966;3.2024,1.1366,-.255;3.7651,1.3712,-.9979;3.0856,.1566,-.2778;-.7772,-.7706,.1572;-.0456,-1.5852,-.7147;-.1295,-.6434,1.3736;-2.0961,-1.2077,.2807; 1.4963010 0.7043482 0.5432095 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= 5.69D-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 -707.071514859938 -707.089150504760 -0.017635644822 -707.106921512895 -0.017771008135 -707.107144482312 -0.000222969417 -707.107160948515 -0.000016466203 -707.107162025592 -0.000001077077 -707.107162103797 -0.000000078205 -707.107162115681 -0.000000011884 -707.107162115692 -0.000000000011 -707.107162115777 -0.000000000085 -707.107162116 10 7.048267603045e+02 -2.782665524550e+03 8.188793265960e+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. PT921.800S Fri Apr 21 22:42:30 2023 -24.64797 -24.64782 -24.63924 -19.17742 -19.16902 -19.15033 -19.13854 -19.13716 -6.86038 -1.20301 -1.16250 -1.15645 -1.07741 -1.05498 -1.04019 -1.02984 -1.01630 -0.60754 -0.59210 -0.57582 -0.56220 -0.55139 -0.54873 -0.52819 -0.50610 -0.49815 -0.45432 -0.44208 -0.43116 -0.42374 -0.41227 -0.40696 -0.39774 -0.39241 -0.38190 -0.37147 -0.36603 -0.36365 -0.34927 -0.33656 -0.33330 -0.01619 -0.00244 0.02384 0.03512 0.05350 0.05656 0.08200 0.09504 0.11014 0.11494 0.11758 0.13325 0.13631 0.13984 0.14664 0.15385 0.16524 0.17122 0.17879 0.18477 0.19269 0.19742 0.20351 0.21677 0.22379 0.22781 0.23841 0.24521 0.25411 0.25915 0.27195 0.27960 0.28440 0.29036 0.29336 0.30034 0.30799 0.31500 0.32143 0.32745 0.34337 0.36637 0.37393 0.37711 0.38187 0.39269 0.41467 0.41970 0.43802 0.44497 0.44679 0.45964 0.46670 0.47928 0.48590 0.49835 0.50788 0.51601 0.53635 0.55078 0.57093 0.57627 0.59297 0.60275 0.61069 0.62652 0.63503 0.64484 0.65741 0.67381 0.68776 0.69687 0.71156 0.72190 0.74624 0.76457 0.76889 0.78977 0.79600 0.81920 0.82716 0.83831 0.85344 0.86773 0.87317 0.89035 0.91956 0.92627 0.94031 0.94092 0.95936 0.96881 0.97321 1.00060 1.00434 1.01131 1.02108 1.03137 1.03806 1.03953 1.06599 1.07429 1.08359 1.09178 1.11063 1.12172 1.12739 1.14412 1.15279 1.17054 1.17536 1.19008 1.19900 1.20210 1.20747 1.23403 1.24073 1.24879 1.27320 1.28155 1.29291 1.30778 1.31462 1.31909 1.33120 1.34108 1.34759 1.36344 1.37020 1.38370 1.39891 1.40315 1.41152 1.42538 1.43113 1.45250 1.47249 1.48846 1.49712 1.50923 1.51136 1.52338 1.54940 1.55584 1.55934 1.58993 1.59796 1.60869 1.61755 1.63433 1.65555 1.66738 1.70549 1.72283 1.73308 1.75032 1.77820 1.78425 1.82316 1.85299 1.87775 1.88785 1.94906 1.95189 2.01742 2.02542 2.05064 2.13727 2.16568 2.19129 2.21095 2.23912 2.29086 2.30547 2.33301 2.39053 2.50709 2.55496 2.58456 2.58901 2.66081 2.67354 2.68784 2.69527 2.72196 2.74104 2.76377 2.78267 2.82405 2.84255 2.89514 2.97991 3.00134 3.07676 3.10195 3.14179 3.16944 3.17157 3.17540 3.22556 3.26651 3.29700 3.30696 3.33704 3.34215 3.35022 3.35586 3.38673 3.40312 3.41198 3.41970 3.43619 3.45848 3.48731 3.49728 3.53642 3.54124 3.55954 3.60806 3.66045 3.67865 3.71398 3.74171 3.76956 3.79839 3.93887 3.98197 3.99009 4.00967 4.02816 4.06627 4.13954 4.16148 4.17630 4.20417 4.22421 4.26124 4.27690 4.27774 4.31291 4.39071 4.55163 4.61389 4.62166 4.62658 4.63285 4.65732 4.67038 4.68219 4.69381 4.72229 4.72972 4.73476 4.75295 4.77106 4.78630 4.82386 4.83146 4.84673 4.86263 4.89548 4.92476 4.94188 4.95415 4.97041 4.97542 5.02363 5.04333 5.06913 5.08853 5.10469 5.11451 5.12568 5.14025 5.15782 5.17938 5.18808 5.21435 5.21919 5.24047 5.24864 5.26123 5.27462 5.31766 5.34480 5.37580 5.38509 5.40620 5.42094 5.44458 5.45882 5.48552 5.50218 5.51997 5.52490 5.54703 5.57229 5.59094 5.59674 5.60057 5.67133 5.68647 5.70662 5.73613 5.74427 5.77430 5.78805 5.79391 5.86429 5.90361 6.09056 6.36291 6.45776 6.48140 6.50793 6.55089 6.56709 6.64539 6.65370 6.65502 6.66758 6.67814 6.72504 6.73591 6.75598 6.78446 6.80509 6.88211 6.88947 6.92154 6.93244 6.94584 6.95686 6.98997 6.99400 6.99896 7.02497 7.03687 7.05567 7.07749 7.14740 7.17256 7.24973 7.33067 7.35522 7.44931 7.46085 7.47390 7.63966 8.00499 8.02351 14.32288 14.36154 14.36202 14.38209 14.39380 14.39989 14.40955 14.41880 14.42163 14.42966 14.44588 14.45297 14.47075 14.48528 14.55846 14.63876 14.65182 14.65441 14.66438 14.77824 14.92363 15.02545 15.03670 15.05152 15.07681 16.00159 19.33183 19.34683 19.36161 19.37381 19.38494 19.39130 19.39702 19.43053 19.44959 19.47033 19.48313 19.55244 19.58776 19.60849 19.61341 49.96421 49.99868 50.01047 50.02069 50.09753 66.98666 67.07170 67.08396 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 0.477208 -0.726676 0.494470 -0.595386 0.331739 0.231075 0.230133 -0.996992 0.660428 -0.575681 0.325766 0.237540 -0.713267 0.237704 0.471021 1.105066 -0.377152 -0.397349 -0.419645 -0.00000 -0.5838 2.3878 -0.8800 2.6109 -37.9877 -56.0566 -51.7634 -2.7389 5.7565 -2.9146 10.6149 -7.4540 -3.1608 -2.7389 5.7565 -2.9146 -44.7247 -10.6310 0.0909 8.5612 13.9029 -33.3882 1.4300 10.7339 9.3369 -5.3383 -1132.7938 -646.1077 -154.7170 3.2082 60.3228 -8.6407 -7.6047 9.9270 5.8233 -336.7210 -212.9092 -107.6983 -86.7190 25.1638 1.1794 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-202 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1071621 RMSD=1.975e-09 Dipole=0.4931553,0.8038208,-0.4071903 Quadrupole=-1.4671997,-3.4147153,4.881915,-2.9328219,3.8361168,-5.8546381 PG=C01 [X(B1F3H10O5)] 0 -0.4803925798 1.504116344 -1.4009261914 0 1.5973479337 1.6983083091 0.8544926205 0 2.1811669121 0.9462281216 1.1401214951 0 1.2275220423 -2.484676967 1.3235322804 0 0.6153857465 -2.2490769934 0.6039616658 0 1.161849694 2.0117900243 1.6542787346 0 0.6637164469 -2.6491803067 2.0861020895 0 -0.0337406374 0.8077951635 -0.8540449696 0 0.6177604741 1.2047487257 -0.1615090242 0 -1.6759754065 2.365276801 -2.2178160881 0 -2.3773210184 1.7190438331 -2.0453323715 0 -1.6719027723 2.5275660918 -3.1662919259 0 2.9623144703 -0.4363620269 1.6353771532 0 3.8422445677 -0.6903602442 1.3440716125 0 2.3851072291 -1.2317340472 1.541794315 0 -1.0218963546 -0.2399884517 -0.2964701256 0 -0.5022638029 -1.5017723156 -0.6075456423 0 -1.0954566792 -0.0609905844 1.0739030213 0 -2.2351514058 -0.01162067 -0.9457320394