Gaussian 16 GINC-CIBELES15 LAMSABHI Optimization 8h2O-BF3/ CONF11 gas EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2993,-1.9461,.6223;.9525,-2.3905,.1571;-1.0525,-1.4965,-.4708;-.9734,-2.9138,1.3019;-.023,-.7969,1.562;.8128,-.1912,1.4308;-.8271,-.2413,1.8394;1.1243,2.5204,-.9772;-1.7929,1.8351,-.7731;-2.0296,.6779,2.1123;-2.0466,1.3644,1.4082;1.9376,.7142,1.2463;1.6369,1.5645,.8275;-2.8497,.1843,2.041;2.5614,.3228,.6251;1.0199,2.8254,-.0644;.0604,2.8582,.0782;-1.8223,2.4059,.0495;-2.4482,3.1132,-.1181;-1.572,.844,-2.0117;-1.5641,-.0433,-1.6301;-.6611,.9795,-2.3275;1.1655,1.2527,-2.4942;1.6752,.487,-2.1514;1.5354,1.4723,-3.351;2.528,-.7904,-1.3341;1.9391,-1.4271,-.888;3.2321,-1.3074,-1.7298; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084028/Gau-8494.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084028/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF11/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 8h2O-BF3/ CONF11 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 5 5 6 7 8 9 9 10 10 11 12 12 13 16 18 20 20 22 23 23 24 26 26 2 3 4 5 27 6 7 12 10 16 18 20 11 14 18 13 15 16 17 19 21 22 23 24 25 26 27 28 1.4075 1.4015 1.3612 1.5101 1.7303 1.0405 1.0159 1.4556 1.5381 0.9681 1.0016 1.6016 0.9835 0.9598 1.7266 0.9944 0.9635 1.6632 0.9706 0.9592 0.9659 0.9736 1.8544 0.9816 0.9587 1.7399 0.9752 0.9589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 13 9 9 11 9 9 21 22 22 24 24 24 27 1 1 1 1 1 1 2 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 27 6 7 7 11 14 14 13 15 15 13 17 17 11 19 19 21 22 22 24 25 25 27 28 28 108.7529 112.3998 106.4552 110.5689 109.8474 108.7206 122.0709 120.7619 116.1867 110.6045 107.6746 110.334 106.9141 110.5828 109.2293 105.7592 103.1045 104.8195 108.2754 107.8391 107.1999 119.8377 105.3146 107.0809 104.3747 111.4174 119.6112 106.8885 113.4669 124.1865 106.2723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 5 18 10 12 20 23 2 5 5 18 10 12 20 23 2 6 7 9 11 13 22 24 27 6 7 9 11 13 22 24 27 12 10 20 18 16 23 26 26 12 10 20 18 16 23 26 26 9 8 1 2 3 1 3 9 9 8 1 2 3 1 3 9 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.3682 174.2192 169.37 171.3295 170.4388 177.026 177.6341 178.3279 177.3033 184.7745 182.1977 183.9462 190.0536 187.1364 170.0317 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 11 11 19 19 9 9 21 21 22 22 25 25 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 23 23 23 23 2 2 2 5 5 5 5 5 5 26 26 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 20 20 20 20 23 23 23 23 26 26 26 26 27 27 27 6 7 6 7 6 7 24 28 11 14 11 14 13 15 13 15 9 19 9 19 8 17 8 17 21 22 21 22 24 25 24 25 27 28 27 28 50.1693 172.9377 -68.1343 29.503 168.0147 -88.0779 50.4338 150.8105 -70.6778 -22.3258 -166.9041 -87.9859 27.3363 51.5849 166.9072 101.3603 -14.5258 -38.2222 -154.1083 53.8513 177.394 -62.5231 61.0197 -87.2639 21.9078 27.8941 137.0658 -5.3304 -114.7564 -137.3131 113.261 104.0466 -128.1757 -3.9535 123.8242 -4.3558 129.1155 -139.3001 -5.8288 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 950.7890463837 28 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= 360 RedAO= T EigKep= 1.73D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 43 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00149 0.00257 0.00356 0.00369 0.00421 0.00520 0.00927 0.00993 0.01116 0.01345 0.01544 0.01786 0.01888 0.01979 0.02074 0.02304 0.02578 0.02912 0.03265 0.03508 0.03989 0.04079 0.04290 0.04827 0.04923 0.05740 0.05993 0.06252 0.06800 0.06992 0.07237 0.07506 0.08010 0.08417 0.08681 0.09211 0.09513 0.09719 0.10475 0.10823 0.11406 0.11911 0.12585 0.13140 0.13229 0.14146 0.14891 0.15292 0.17630 0.18040 0.18640 0.19728 0.25218 0.27589 0.28412 0.35704 0.39008 0.39469 0.43227 0.44275 0.47019 0.49570 0.50334 0.51254 0.51677 0.52718 0.53555 0.53700 0.54340 0.54716 0.55257 0.55625 0.55753 0.55886 0.56112 2.33234 4.96440 -4.06864576e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.67384 2.67556 2.58007 2.86915 3.27953 1.95041 1.90186 2.84158 3.01392 1.83535 1.89011 3.10586 1.85841 1.81816 3.33469 1.87006 1.83281 3.26582 1.83901 1.81832 1.83390 1.84141 3.55881 1.85490 1.81829 3.40626 1.85116 1.81878 1.89352 1.97814 1.84532 1.94557 1.89553 1.90166 2.11416 2.01610 1.98862 1.90824 1.95997 2.01551 1.87029 1.92373 1.90123 1.83634 1.79482 1.83688 1.95836 1.88814 1.87552 2.12157 1.83549 1.92761 1.81308 1.94332 2.09844 1.86323 2.03016 2.16371 1.85679 3.09237 3.04964 2.98451 2.96387 2.95899 2.95380 3.05800 3.03663 3.15741 3.13164 3.25641 3.20813 3.24321 3.31764 3.30526 2.87678 0.67784 2.84868 -1.35267 0.66541 2.89640 -1.36374 0.86725 2.79707 -1.25512 -0.38500 -3.01937 -1.37169 0.76975 0.87650 3.01794 1.75774 -0.23737 -0.49014 -2.48525 0.89043 3.09103 -1.31422 0.88638 -1.63107 0.29659 0.35249 2.28014 -0.06442 -1.97470 -2.42420 1.94871 1.86459 -2.18470 -0.02640 2.20750 0.01950 2.43538 -2.36186 0.05402 0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 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 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00003 0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00004 0.00001 0.00004 0.00005 -0.00001 0.00001 0.00000 -0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00002 -0.00003 -0.00039 -0.00003 -0.00001 0.00003 0.00003 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00004 -0.00005 0.00002 -0.00004 -0.00000 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00005 0.00004 -0.00008 -0.00017 0.00025 -0.00003 0.00009 0.00008 -0.00005 0.00008 -0.00004 0.00002 0.00008 -0.00005 -0.00041 -0.00038 -0.00042 0.00033 0.00035 0.00034 0.00036 0.00032 0.00035 0.00032 0.00025 0.00014 0.00025 0.00014 0.00024 -0.00001 0.00005 -0.00000 0.00006 0.00000 0.00007 -0.00011 -0.00005 0.00010 0.00010 0.00005 0.00006 -0.00004 0.00002 -0.00009 -0.00003 -0.00001 -0.00003 0.00009 0.00006 -0.00009 0.00001 -0.00014 -0.00004 0.00007 -0.00008 0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00007 -0.00007 0.00000 0.00001 -0.00008 -0.00000 -0.00000 -0.00006 0.00001 0.00001 0.00005 -0.00001 0.00000 -0.00000 0.00001 -0.00007 0.00001 0.00000 -0.00008 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00004 0.00003 -0.00005 -0.00000 0.00001 -0.00009 0.00001 -0.00005 -0.00015 0.00005 -0.00011 0.00001 -0.00005 0.00001 0.00001 -0.00011 0.00006 -0.00004 -0.00007 -0.00011 -0.00002 -0.00000 -0.00002 0.00014 -0.00003 -0.00009 0.00007 0.00002 0.00014 -0.00012 0.00005 0.00012 0.00008 0.00002 0.00006 -0.00001 -0.00003 -0.00016 -0.00007 0.00004 0.00008 -0.00005 0.00003 0.00002 0.00016 0.00019 0.00012 0.00022 0.00017 0.00021 0.00016 0.00017 0.00012 -0.00029 -0.00030 0.00007 -0.00009 -0.00005 -0.00020 -0.00019 -0.00011 -0.00015 -0.00006 0.00001 -0.00004 0.00019 0.00014 0.00003 0.00002 -0.00001 -0.00002 0.00005 0.00010 0.00015 0.00020 -0.00010 -0.00004 0.00002 0.00008 0.00010 0.00012 -0.00007 -0.00006 0.00007 -0.00012 0.00004 0.00001 0.00008 -0.00003 0.00003 0.00007 -0.00014 0.00001 0.00001 -0.00009 0.00000 -0.00001 -0.00008 0.00001 0.00002 0.00010 -0.00001 0.00000 -0.00001 0.00001 -0.00006 0.00002 -0.00000 -0.00006 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00006 0.00005 -0.00008 -0.00040 -0.00001 -0.00010 0.00005 -0.00002 -0.00012 0.00007 -0.00013 -0.00000 -0.00008 -0.00000 0.00002 -0.00011 0.00008 -0.00005 -0.00002 -0.00016 -0.00000 -0.00005 -0.00002 0.00013 -0.00003 -0.00006 0.00008 0.00001 0.00013 -0.00013 -0.00000 0.00015 0.00001 -0.00015 0.00031 -0.00004 0.00006 -0.00008 -0.00012 0.00012 0.00003 -0.00004 0.00010 -0.00003 -0.00025 -0.00019 -0.00030 0.00055 0.00052 0.00055 0.00051 0.00049 0.00046 0.00003 -0.00005 0.00021 0.00016 0.00009 0.00004 -0.00021 -0.00006 -0.00015 -0.00000 0.00001 0.00003 0.00007 0.00009 0.00013 0.00012 0.00005 0.00003 0.00001 0.00012 0.00006 0.00018 -0.00011 -0.00007 0.00011 0.00015 0.00001 0.00013 -0.00021 -0.00009 2.67391 2.67544 2.58011 2.86917 3.27961 1.95038 1.90189 2.84165 3.01378 1.83536 1.89012 3.10577 1.85841 1.81815 3.33461 1.87007 1.83283 3.26592 1.83900 1.81833 1.83390 1.84141 3.55875 1.85492 1.81829 3.40620 1.85117 1.81879 1.89350 1.97812 1.84533 1.94563 1.89558 1.90157 2.11376 2.01609 1.98853 1.90829 1.95995 2.01539 1.87036 1.92360 1.90122 1.83626 1.79482 1.83690 1.95825 1.88822 1.87547 2.12155 1.83534 1.92761 1.81304 1.94330 2.09858 1.86320 2.03010 2.16379 1.85679 3.09250 3.04951 2.98451 2.96402 2.95900 2.95364 3.05831 3.03659 3.15747 3.13155 3.25630 3.20824 3.24324 3.31760 3.30536 2.87675 0.67759 2.84848 -1.35297 0.66595 2.89692 -1.36320 0.86777 2.79756 -1.25466 -0.38497 -3.01942 -1.37148 0.76991 0.87659 3.01798 1.75754 -0.23743 -0.49029 -2.48526 0.89044 3.09106 -1.31415 0.88647 -1.63093 0.29671 0.35253 2.28017 -0.06442 -1.97458 -2.42414 1.94888 1.86448 -2.18477 -0.02629 2.20764 0.01951 2.43551 -2.36207 0.05393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.001078 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.991053e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 5 5 6 7 8 9 9 10 10 11 12 12 13 16 18 20 20 22 23 23 24 26 26 2 3 4 5 27 6 7 12 10 16 18 20 11 14 18 13 15 16 17 19 21 22 23 24 25 26 27 28 1.4149 1.4158 1.3653 1.5183 1.7355 1.0321 1.0064 1.5037 1.5949 0.9712 1.0002 1.6436 0.9834 0.9621 1.7646 0.9896 0.9699 1.7282 0.9732 0.9622 0.9705 0.9744 1.8832 0.9816 0.9622 1.8025 0.9796 0.9625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 13 9 9 11 9 9 21 22 22 24 24 24 27 1 1 1 1 1 1 2 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 27 6 7 7 11 14 14 13 15 15 13 17 17 11 19 19 21 22 22 24 25 25 27 28 28 108.4909 113.3389 105.7288 111.4729 108.6057 108.9568 121.1322 115.5141 113.9398 109.3339 112.2982 115.4803 107.1595 110.2215 108.9323 105.2145 102.8359 105.2452 112.2059 108.1826 107.4596 121.557 105.1659 110.4438 103.882 111.3441 120.232 106.7553 116.3195 123.9713 106.386 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 5 5 18 10 12 20 23 2 5 5 18 10 12 20 23 6 7 9 11 13 22 24 27 6 7 9 11 13 22 24 12 10 20 18 16 23 26 26 12 10 20 18 16 23 26 9 8 1 2 3 1 3 9 9 8 1 2 3 1 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.1798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.7315 171.0 169.817 169.5378 169.24 175.2105 173.9861 180.9061 179.4296 186.5787 183.812 185.8221 190.0867 189.3774 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 11 11 19 19 9 9 21 21 22 22 25 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 23 23 23 2 2 2 5 5 5 5 5 5 26 26 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 20 20 20 20 23 23 23 23 26 26 26 27 27 27 6 7 6 7 6 7 24 28 11 14 11 14 13 15 13 15 9 19 9 19 8 17 8 17 21 22 21 22 24 25 24 25 27 28 27 38.8372 163.2171 -77.5025 38.1249 165.9517 -78.1368 49.69 160.2601 -71.9131 -22.0589 -172.9972 -78.5922 44.1034 50.2196 172.9152 100.7111 -13.6004 -28.083 -142.3945 51.0178 177.1028 -75.2993 50.7857 -93.4532 16.9933 20.196 130.6425 -3.6913 -113.1422 -138.8965 111.6526 106.8331 -125.1742 -1.5126 126.4802 1.1172 139.5371 -135.3246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0298329957 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2993,-1.9461,.6223;.9525,-2.3905,.1571;-1.0525,-1.4965,-.4708;-.9734,-2.9138,1.3019;-.023,-.7969,1.562;.8129,-.1912,1.4308;-.8271,-.2413,1.8394;1.1243,2.5204,-.9772;-1.7929,1.8351,-.7731;-2.0296,.6779,2.1123;-2.0466,1.3644,1.4082;1.9376,.7142,1.2463;1.6369,1.5645,.8275;-2.8497,.1843,2.041;2.5614,.3228,.6251;1.0199,2.8254,-.0644;.0604,2.8582,.0782;-1.8223,2.4059,.0495;-2.4482,3.1131,-.1181;-1.5721,.844,-2.0117;-1.5641,-.0433,-1.6302;-.6611,.9795,-2.3275;1.1655,1.2527,-2.4942;1.6752,.487,-2.1514;1.5354,1.4723,-3.351;2.528,-.7904,-1.3341;1.9391,-1.4271,-.888;3.2321,-1.3074,-1.7298; 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0.6050462 0.4966854 0.3902556 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= 372 371 371 372 372 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 2.06699933e+00 -7.23736899e-01 -7.86445983e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000287013 -0.000740758 0.003664730 0.007561369 0.000543504 -0.001916487 -0.004467005 0.007335746 -0.007272773 -0.003852315 -0.005164113 0.004652283 0.000403411 0.002394339 0.002067599 -0.003019524 -0.002843837 -0.000002071 0.002769777 -0.002510884 -0.001503461 -0.000094742 -0.001023192 -0.003936785 -0.001043831 -0.000027331 -0.001520576 0.000912456 0.000536789 0.001763053 -0.000931790 0.001258059 -0.000915227 0.000924067 0.000628660 0.001469212 0.000897787 0.000178300 0.000114250 -0.003231138 -0.000971138 0.000447382 0.002576445 -0.001177493 -0.002703972 0.001547933 0.001007535 0.001888515 -0.003564112 0.000759569 0.000224775 0.002678754 0.000302347 0.002402661 -0.002126142 0.002530728 -0.000403237 -0.000852491 0.002045905 -0.000356628 0.000147346 -0.005239427 0.001613821 0.002234535 -0.000238834 -0.001266212 -0.003170610 0.002791389 0.002880946 0.002071716 -0.001969376 -0.000152366 0.001375939 0.000658535 -0.003262844 -0.000601526 0.004333199 0.001655406 -0.001974495 -0.003665120 0.001693673 0.002541174 -0.001733101 -0.001325667 0.007561369 0.002568343 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.515095754375 -936.515096947090 -0.000001192715 -936.515096945469 0.000000001621 -936.515096961010 -0.000000015541 -936.515096961134 -0.000000000124 -936.515096961130 0.000000000004 -936.515096961 6 9.336426183897e+02 -4.118928203371e+03 1.299832623121e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT28058.300S Fri May 5 10:48:28 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.009303 -0.414582 -0.434099 -0.327144 -0.957390 0.579398 0.535378 0.323699 0.416389 -0.668026 0.413703 -0.694004 0.418668 0.275561 0.296088 -0.631074 0.350161 -0.780012 0.306886 -0.602557 0.298107 0.357805 -0.728450 0.398285 0.307956 -0.668704 0.296459 0.322193 -0.00000 -24.65642 -24.64904 -24.63464 -19.17182 -19.17007 -19.16640 -19.15518 -19.15262 -19.13642 -19.13515 -19.12830 -6.86903 -1.20683 -1.16595 -1.15732 -1.07185 -1.06350 -1.05244 -1.04852 -1.03755 -1.02828 -1.02121 -1.01246 -0.59973 -0.59242 -0.58593 -0.57871 -0.57365 -0.56416 -0.55543 -0.54639 -0.54156 -0.52879 -0.50819 -0.49947 -0.46615 -0.45221 -0.44392 -0.43164 -0.42273 -0.42080 -0.41950 -0.40945 -0.40347 -0.39717 -0.38976 -0.38158 -0.37236 -0.36962 -0.36633 -0.35904 -0.35186 -0.34695 -0.33830 -0.33341 -0.32207 -0.02516 -0.00446 0.01537 0.02847 0.04101 0.05043 0.06285 0.07769 0.08147 0.08688 0.09661 0.11143 0.11761 0.11851 0.12548 0.13103 0.14002 0.14773 0.14955 0.16041 0.16376 0.16891 0.17672 0.18514 0.19313 0.19782 0.20228 0.20649 0.21405 0.21552 0.22341 0.22660 0.23190 0.23394 0.23975 0.24199 0.25014 0.25345 0.25626 0.26277 0.26791 0.27518 0.27840 0.28712 0.29800 0.30025 0.30481 0.30972 0.31961 0.32422 0.32745 0.33979 0.35699 0.35818 0.36351 0.36999 0.38220 0.39317 0.40104 0.41344 0.42009 0.43318 0.44265 0.46442 0.47849 0.48982 0.49559 0.50195 0.51794 0.52577 0.53109 0.53877 0.54534 0.55436 0.57196 0.57617 0.57887 0.59174 0.60681 0.61294 0.62143 0.63088 0.64150 0.65232 0.66908 0.68449 0.69469 0.78562 0.90697 0.93001 0.93761 0.94117 0.95483 0.96299 0.97349 0.98354 0.99331 1.00370 1.01483 1.02391 1.02701 1.03194 1.04071 1.05005 1.05612 1.06438 1.07343 1.07727 1.08058 1.09862 1.10422 1.11991 1.12911 1.17361 1.22831 1.23567 1.24998 1.25262 1.26685 1.28037 1.29016 1.30376 1.31032 1.32755 1.33400 1.34241 1.34864 1.35691 1.36890 1.37001 1.38629 1.40153 1.40630 1.41217 1.43041 1.43543 1.44449 1.45725 1.45920 1.46533 1.47276 1.48169 1.49986 1.51085 1.52099 1.53497 1.54581 1.56679 1.57915 1.59212 1.59471 1.61993 1.64636 1.65689 1.67748 1.68435 1.70435 1.70803 1.72887 1.74696 1.77223 1.79627 1.80860 1.82944 1.86155 1.94824 1.99196 2.00317 2.01324 2.02050 2.02739 2.06031 2.12304 2.14494 2.16089 2.20977 2.24081 2.25609 2.27266 2.27953 2.30769 2.32024 2.33804 2.36729 2.37457 2.40826 2.41782 2.44623 2.47462 2.49782 2.51118 2.53834 2.61819 2.63424 2.64156 2.66691 2.67751 2.71053 2.73710 2.77236 2.78086 2.80611 2.84857 2.88957 3.05046 3.06789 3.07637 3.09875 3.10503 3.10826 3.11508 3.11778 3.12560 3.15308 3.16094 3.16805 3.18817 3.19479 3.22607 3.26705 3.27203 3.28111 3.29577 3.29922 3.32535 3.33318 3.34291 3.44995 3.63916 3.64391 3.68340 3.69270 3.70534 3.72307 3.75086 3.77446 3.77927 3.79854 3.80774 3.81398 3.82584 3.84363 3.86479 3.87348 3.88396 3.89178 3.90392 3.91512 3.92123 3.92299 3.92705 3.96524 3.98273 4.08488 4.24738 4.26670 4.39725 4.65887 4.68965 4.96213 4.96693 4.97588 4.99306 4.99784 5.02138 5.05500 5.08567 5.34029 5.36386 5.37024 5.39085 5.41718 5.46048 5.47771 5.53073 5.62100 5.63977 5.64311 5.65359 5.67444 5.68088 5.72745 5.76893 6.31892 6.34233 6.35888 6.39935 6.42195 6.45206 6.48449 6.65278 6.69764 14.56931 49.86522 49.87303 49.88270 49.89777 49.92053 49.92693 49.93772 49.94774 66.82933 66.84225 66.85682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.940532 -0.409925 -0.431888 -0.301133 -0.876729 0.562586 0.524249 0.322994 0.412377 -0.675819 0.406134 -0.698332 0.405115 0.278176 0.315347 -0.638806 0.348127 -0.765387 0.307585 -0.612284 0.305961 0.349035 -0.711626 0.381699 0.311176 -0.672258 0.302919 0.320172 -0.00000 1.82817104e+00 -7.38468095e-01 -7.12169778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6467 -1.8770 -1.8102 5.3284 -82.1309 -42.9824 -87.7764 1.3352 -7.5445 1.6769 -11.1677 27.9809 -16.8132 1.3352 -7.5445 1.6769 58.7154 -30.9766 -14.7107 22.3448 -0.7739 -16.6266 -11.0749 -9.4769 -21.5104 8.1809 -1645.0874 -773.7264 -777.2676 39.3583 -99.8885 14.9858 -29.1572 14.2281 25.6589 -342.6779 -412.7170 -337.6607 34.0510 -37.5661 -13.3687 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.515097 8.057E-9 1.227E-5 10.269715,-10.0953766,-0.1743384,-10.1776178,-12.4726838,-0.352334 C01 [X(B1F3H16O8)] 0.2858196 1.2530071 -1.6562037 -0.000046789 0.000053733 -0.000018081 0.000026070 -0.000016616 -0.000009067 0.000016605 -0.000010318 0.000016148 -0.000002299 -0.000009687 0.000013924 0.000019697 -0.000016631 -0.000003313 -0.000029071 -0.000005190 -0.000003117 -0.000008262 -0.000000274 0.000005555 0.000002556 0.000000539 -0.000004892 0.000003951 -0.000006957 -0.000012844 -0.000006758 0.000006113 -0.000011236 0.000001748 0.000001224 -0.000001888 0.000020096 0.000000678 0.000023465 -0.000009864 -0.000003847 -0.000004200 0.000006328 -0.000005067 0.000003253 0.000004733 0.000001030 -0.000012885 0.000000193 0.000009753 -0.000009868 0.000004066 -0.000006319 0.000001773 0.000002276 0.000000640 0.000012979 -0.000003556 -0.000002113 -0.000003641 -0.000012692 -0.000001696 0.000006937 0.000003633 0.000005530 0.000000098 0.000015429 0.000004242 0.000003320 -0.000021351 0.000003817 0.000003593 0.000002238 -0.000006820 0.000001894 0.000007785 -0.000001033 0.000004058 0.000007755 0.000005296 -0.000007044 -0.000006368 -0.000000448 0.000001171 0.000001847 0.000000423 0.000003906 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2693,-1.9449,.6239;1.0021,-2.4136,.2164;-.9002,-1.3349,-.4872;-1.0543,-2.9182,1.1722;.001,-.8804,1.6722;.8169,-.2749,1.4908;-.7978,-.3074,1.8878;1.0233,2.4998,-1.0095;-1.877,1.8999,-.7982;-2.0181,.6921,2.1231;-2.0885,1.3688,1.4129;1.9677,.6367,1.1654;1.6326,1.4956,.806;-2.8824,.2777,2.2069;2.4861,.2445,.4456;.9217,2.792,-.0889;-.0387,2.855,.0551;-1.927,2.4555,.032;-2.5608,3.161,-.1304;-1.5405,.8625,-2.0277;-1.5019,-.0154,-1.6158;-.6345,1.0066,-2.3563;1.2221,1.2742,-2.5234;1.7262,.5027,-2.1853;1.6039,1.5026,-3.3766;2.5631,-.8067,-1.2721;1.9895,-1.4946,-.8755;3.3537,-1.2587,-1.5834; Gaussian 16 GINC-CIBELES15 LAMSABHI Optimization 8h2O-BF3/ CONF11 gas EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2693,-1.9449,.6239;1.0021,-2.4136,.2164;-.9002,-1.3349,-.4872;-1.0543,-2.9182,1.1722;.001,-.8804,1.6722;.8169,-.2749,1.4908;-.7978,-.3074,1.8878;1.0233,2.4998,-1.0095;-1.877,1.8999,-.7982;-2.0181,.6921,2.1231;-2.0885,1.3688,1.4129;1.9677,.6367,1.1654;1.6326,1.4956,.806;-2.8824,.2777,2.2069;2.4861,.2445,.4456;.9217,2.792,-.0889;-.0387,2.855,.0551;-1.927,2.4555,.032;-2.5608,3.161,-.1304;-1.5405,.8625,-2.0277;-1.5019,-.0154,-1.6158;-.6345,1.0066,-2.3563;1.2221,1.2742,-2.5234;1.7262,.5027,-2.1853;1.6039,1.5026,-3.3766;2.5631,-.8067,-1.2721;1.9895,-1.4946,-.8755;3.3537,-1.2587,-1.5834; Optimization 8h2O-BF3/ CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF11/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 2 5 5 6 7 8 9 9 10 10 11 12 12 13 16 18 20 20 22 23 23 24 26 26 2 3 4 5 27 6 7 12 10 16 18 20 11 14 18 13 15 16 17 19 21 22 23 24 25 26 27 28 1.4149 1.4158 1.3653 1.5183 1.7355 1.0321 1.0064 1.5037 1.5949 0.9712 1.0002 1.6436 0.9834 0.9621 1.7646 0.9896 0.9699 1.7282 0.9732 0.9622 0.9705 0.9744 1.8832 0.9816 0.9622 1.8025 0.9796 0.9625 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 2 2 2 3 3 4 1 1 1 6 7 7 11 6 6 13 8 8 13 9 9 11 9 9 21 22 22 24 24 24 27 1 1 1 1 1 1 2 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 27 6 7 7 11 14 14 13 15 15 13 17 17 11 19 19 21 22 22 24 25 25 27 28 28 108.4909 113.3389 105.7288 111.4729 108.6057 108.9568 121.1322 115.5141 113.9398 109.3339 112.2982 115.4803 107.1595 110.2215 108.9323 105.2145 102.8359 105.2452 112.2059 108.1826 107.4596 121.557 105.1659 110.4438 103.882 111.3441 120.232 106.7553 116.3195 123.9713 106.386 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 5 18 10 12 20 23 2 5 5 18 10 12 20 23 2 6 7 9 11 13 22 24 27 6 7 9 11 13 22 24 27 12 10 20 18 16 23 26 26 12 10 20 18 16 23 26 26 9 8 1 2 3 1 3 9 9 8 1 2 3 1 3 9 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 177.1798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7315 171.0 169.817 169.5378 169.24 175.2105 173.9861 180.9061 179.4296 186.5787 183.812 185.8221 190.0867 189.3774 164.8273 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 14 14 6 6 15 15 11 11 19 19 9 9 21 21 22 22 25 25 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 20 20 20 20 23 23 23 23 2 2 2 5 5 5 5 5 5 26 26 10 10 10 10 12 12 12 12 18 18 18 18 16 16 16 16 20 20 20 20 23 23 23 23 26 26 26 26 27 27 27 6 7 6 7 6 7 24 28 11 14 11 14 13 15 13 15 9 19 9 19 8 17 8 17 21 22 21 22 24 25 24 25 27 28 27 28 38.8372 163.2171 -77.5025 38.1249 165.9517 -78.1368 49.69 160.2601 -71.9131 -22.0589 -172.9972 -78.5922 44.1034 50.2196 172.9152 100.7111 -13.6004 -28.083 -142.3945 51.0178 177.1028 -75.2993 50.7857 -93.4532 16.9933 20.196 130.6425 -3.6913 -113.1422 -138.8965 111.6526 106.8331 -125.1742 -1.5126 126.4802 1.1172 139.5371 -135.3246 3.0953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00090 0.00134 0.00237 0.00284 0.00350 0.00354 0.00528 0.00619 0.00704 0.00755 0.00772 0.00860 0.00980 0.01189 0.01253 0.01318 0.01379 0.01524 0.01580 0.01695 0.01789 0.01805 0.01815 0.01966 0.02030 0.02310 0.02444 0.02500 0.02588 0.02644 0.03104 0.03143 0.03310 0.03348 0.03592 0.04005 0.05037 0.06006 0.06143 0.06778 0.06985 0.07317 0.07530 0.07845 0.08494 0.08938 0.09660 0.09805 0.10527 0.12339 0.12770 0.15155 0.19825 0.21689 0.22736 0.25994 0.30636 0.33471 0.36460 0.39894 0.41168 0.42737 0.45805 0.46433 0.47492 0.48035 0.48991 0.49305 0.49917 0.50117 0.51219 0.53966 0.53972 0.53996 0.54017 1.62856 1.91936 Angle between quadratic step and forces= 79.61 degrees. 1 2 0.00089562 0.00000067 0.00000042 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 2.67384 2.67556 2.58007 2.86915 3.27953 1.95041 1.90186 2.84158 3.01392 1.83535 1.89011 3.10586 1.85841 1.81816 3.33469 1.87006 1.83281 3.26582 1.83901 1.81832 1.83390 1.84141 3.55881 1.85490 1.81829 3.40626 1.85116 1.81878 1.89352 1.97814 1.84532 1.94557 1.89553 1.90166 2.11416 2.01610 1.98862 1.90824 1.95997 2.01551 1.87029 1.92373 1.90123 1.83634 1.79482 1.83688 1.95836 1.88814 1.87552 2.12157 1.83549 1.92761 1.81308 1.94332 2.09844 1.86323 2.03016 2.16371 1.85679 3.09237 3.04964 2.98451 2.96387 2.95899 2.95380 3.05800 3.03663 3.15741 3.13164 3.25641 3.20813 3.24321 3.31764 3.30526 2.87678 0.67784 2.84868 -1.35267 0.66541 2.89640 -1.36374 0.86725 2.79707 -1.25512 -0.38500 -3.01937 -1.37169 0.76975 0.87650 3.01794 1.75774 -0.23737 -0.49014 -2.48525 0.89043 3.09103 -1.31422 0.88638 -1.63107 0.29659 0.35249 2.28014 -0.06442 -1.97470 -2.42420 1.94871 1.86459 -2.18470 -0.02640 2.20750 0.01950 2.43538 -2.36186 0.05402 0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 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 -0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00003 0.00003 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00014 0.00006 -0.00005 0.00031 -0.00018 0.00010 0.00072 -0.00040 0.00001 0.00006 -0.00037 0.00003 -0.00001 -0.00048 -0.00002 0.00003 0.00056 -0.00002 0.00001 -0.00003 0.00005 -0.00070 0.00003 0.00000 -0.00009 0.00002 0.00000 -0.00012 0.00003 0.00005 0.00011 0.00008 -0.00016 -0.00128 -0.00013 -0.00036 -0.00008 0.00005 -0.00038 0.00011 -0.00033 -0.00027 -0.00017 -0.00004 -0.00001 -0.00036 0.00033 -0.00007 -0.00027 -0.00044 -0.00022 -0.00019 0.00041 0.00060 -0.00010 -0.00023 0.00033 -0.00000 0.00018 -0.00004 0.00006 0.00027 0.00003 -0.00048 0.00063 0.00011 0.00013 -0.00054 -0.00024 0.00030 0.00012 -0.00044 -0.00001 0.00002 -0.00088 -0.00081 -0.00095 0.00171 0.00113 0.00178 0.00120 0.00169 0.00111 -0.00002 -0.00022 0.00060 0.00034 -0.00004 -0.00031 -0.00085 -0.00034 -0.00023 0.00028 0.00064 0.00077 0.00091 0.00103 0.00032 0.00017 -0.00019 -0.00034 -0.00014 0.00032 0.00006 0.00053 -0.00090 -0.00018 -0.00025 0.00047 0.00012 0.00032 -0.00108 -0.00088 0.00010 -0.00014 0.00006 -0.00005 0.00031 -0.00018 0.00010 0.00072 -0.00040 0.00001 0.00006 -0.00037 0.00003 -0.00001 -0.00048 -0.00002 0.00003 0.00056 -0.00002 0.00001 -0.00003 0.00005 -0.00070 0.00003 0.00000 -0.00009 0.00002 0.00000 -0.00012 0.00003 0.00005 0.00011 0.00008 -0.00016 -0.00128 -0.00013 -0.00036 -0.00008 0.00005 -0.00038 0.00011 -0.00033 -0.00027 -0.00017 -0.00004 -0.00001 -0.00036 0.00033 -0.00007 -0.00027 -0.00044 -0.00022 -0.00019 0.00041 0.00060 -0.00010 -0.00023 0.00033 -0.00000 0.00018 -0.00004 0.00006 0.00027 0.00003 -0.00048 0.00063 0.00011 0.00013 -0.00054 -0.00024 0.00030 0.00012 -0.00044 -0.00001 0.00002 -0.00088 -0.00081 -0.00095 0.00171 0.00113 0.00178 0.00120 0.00169 0.00111 -0.00002 -0.00022 0.00060 0.00034 -0.00004 -0.00031 -0.00085 -0.00034 -0.00023 0.00028 0.00064 0.00077 0.00091 0.00103 0.00032 0.00017 -0.00019 -0.00034 -0.00014 0.00032 0.00006 0.00053 -0.00090 -0.00018 -0.00025 0.00047 0.00012 0.00032 -0.00108 -0.00088 2.67394 2.67542 2.58013 2.86910 3.27985 1.95023 1.90196 2.84230 3.01352 1.83537 1.89017 3.10549 1.85844 1.81815 3.33421 1.87004 1.83285 3.26638 1.83900 1.81833 1.83387 1.84145 3.55811 1.85493 1.81830 3.40617 1.85117 1.81878 1.89340 1.97817 1.84537 1.94568 1.89561 1.90149 2.11288 2.01597 1.98827 1.90815 1.96003 2.01513 1.87040 1.92340 1.90096 1.83617 1.79478 1.83686 1.95801 1.88847 1.87545 2.12130 1.83505 1.92739 1.81289 1.94373 2.09904 1.86313 2.02993 2.16404 1.85678 3.09255 3.04960 2.98457 2.96414 2.95902 2.95331 3.05863 3.03674 3.15754 3.13110 3.25618 3.20843 3.24333 3.31720 3.30525 2.87680 0.67695 2.84787 -1.35363 0.66711 2.89753 -1.36196 0.86845 2.79876 -1.25401 -0.38502 -3.01959 -1.37109 0.77009 0.87646 3.01763 1.75689 -0.23771 -0.49037 -2.48497 0.89107 3.09179 -1.31331 0.88741 -1.63075 0.29676 0.35229 2.27980 -0.06457 -1.97438 -2.42414 1.94923 1.86368 -2.18488 -0.02665 2.20797 0.01961 2.43570 -2.36294 0.05314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000011 0.003491 0.000896 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.646114e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 948.9675726010 28 28 28 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) -0.0297077020 0.000000 1.414935 0.000000 1.415847 2.297257 0.000000 1.365313 2.323098 2.298684 0.000000 1.518291 2.339227 2.383600 2.348638 0.000000 2.172651 2.496457 2.825688 3.254201 1.032110 0.000000 2.134987 3.235560 2.589690 2.719159 1.006419 1.663108 0.000000 4.908593 5.064075 4.321755 6.199230 4.434217 3.740732 4.426158 0.000000 4.403418 5.284448 3.393388 5.270038 4.166539 4.150514 3.640247 2.969238 0.000000 3.501451 4.733132 3.488843 3.855814 2.598680 3.061454 1.594899 4.725579 3.164253 0.000000 3.861725 5.028903 3.511752 4.416494 3.080943 3.339067 2.168194 4.102537 2.283833 0.983426 0.000000 3.458637 3.337263 3.852687 4.665778 2.534992 1.503699 3.010133 3.015544 4.498170 4.099623 4.129165 0.000000 3.935474 4.003428 4.012416 5.180274 3.009641 2.066178 3.213706 2.162343 3.879998 3.963342 3.772410 0.989592 0.000000 3.778127 5.127768 3.713160 3.824378 3.152937 3.808275 2.188534 5.526071 3.559929 0.962128 1.565607 4.973589 4.881682 0.000000 3.523821 3.052897 3.851168 4.802548 2.990866 2.036701 3.628771 3.056732 4.829523 4.827218 4.809007 0.969883 1.556833 5.650074 0.000000 4.936048 5.215133 4.528676 6.172542 4.175551 3.451376 4.058287 0.971227 3.021848 4.236095 3.652682 2.704197 1.728199 5.105193 3.036892 0.000000 4.838981 5.372818 4.311752 5.967275 4.070583 3.548174 3.733032 1.545118 2.240427 3.587841 2.873009 3.190514 2.281438 4.399907 3.652638 0.973163 0.000000 4.739406 5.685198 3.961182 5.562171 4.187535 4.136665 3.514601 3.129014 1.000203 2.736843 1.764642 4.445328 3.767057 3.222718 4.953226 2.870968 1.930156 0.000000 5.647180 6.625005 4.806053 6.397090 5.113238 5.083567 4.383049 3.749057 1.582332 3.386465 2.411860 5.343995 4.608088 3.725628 5.857343 3.502164 2.547287 0.962215 0.000000 4.065535 4.715267 2.758957 4.976875 4.370711 4.385306 4.153453 3.207835 1.643552 4.181664 3.520617 4.749149 4.301068 4.480508 4.765754 3.680210 3.250089 2.632401 3.150233 0.000000 3.202943 3.921567 1.837687 4.049654 3.717257 3.885276 3.585545 3.615253 2.116035 3.840117 3.381329 4.494288 4.239509 4.074934 4.496772 4.010763 3.629254 3.000210 3.662941 0.970459 0.000000 4.210260 4.582044 3.007802 5.294358 4.493673 4.306830 4.445791 2.606047 2.183935 4.698721 4.056141 4.394387 3.921587 5.138785 4.262556 3.278736 3.096105 3.077940 3.647804 0.974431 1.531363 0.000000 4.742613 4.599453 3.931662 6.034517 4.871967 4.321734 5.102895 1.957869 3.601757 5.694525 5.144299 3.817009 3.361882 6.341585 3.387151 2.884531 3.276712 4.224008 4.857630 2.836752 3.147530 1.883240 0.000000 4.226613 3.846770 3.627435 5.541316 4.446256 3.865873 4.859651 2.421696 4.105984 5.711175 5.314967 3.362098 3.153179 6.370289 2.750626 3.206656 3.696881 4.698393 5.446698 3.290137 3.318568 2.419855 0.981573 0.000000 5.603377 5.348710 4.761356 6.877529 5.808415 5.241184 6.062762 2.633292 4.349994 6.634889 6.049030 4.638109 4.182683 7.266499 4.119519 3.596748 4.037691 4.999303 5.534593 3.480784 3.879442 2.509416 0.962200 1.560086 0.000000 3.593433 2.689740 3.590225 4.849593 3.903642 3.311408 4.639983 3.656877 5.221617 5.895878 5.794793 2.894721 3.238075 6.552297 2.015302 4.128508 4.683865 5.701165 6.580288 4.494058 4.155550 3.832515 2.773817 1.802516 3.268328 0.000000 2.748264 1.735454 2.920049 3.934992 3.289666 2.908941 4.100476 4.111799 5.145783 5.462087 5.483264 2.951007 3.449153 6.031367 2.239752 4.487081 4.888621 5.636107 6.552486 4.398221 3.863429 3.915893 3.312224 2.403003 3.922711 0.979590 0.000000 4.297558 3.178559 4.393569 5.456881 4.688533 4.105329 5.494426 4.459460 6.160734 6.811792 6.745348 3.615209 4.032140 7.457599 2.670086 4.955464 5.578156 6.655128 7.525063 5.352599 5.012393 4.651355 3.441388 2.472686 3.728650 0.962458 1.554950 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0404,.0962,-.3146;-2.2763,-1.2854,-.1207;-1.0395,.2463,-1.3047;-3.1675,.7979,-.633;-1.4961,.6102,1.0063;-.8544,-.0288,1.5014;-1.0774,1.5235,.9478;2.7062,-.7481,.6081;2.0183,1.6769,-.9612;-.286,2.9029,.8275;.6214,2.7824,.4678;.1317,-.9497,2.1653;1.0561,-.6368,2.0011;-.7143,3.5809,.2959;.0798,-1.8221,1.7449;2.5921,-.1575,1.3706;2.5724,.7411,.9976;2.1825,2.2416,-.1522;2.8804,2.8662,-.3728;1.5846,.5678,-2.0939;.6159,.5273,-2.0517;1.8679,-.3243,-1.8228;2.2152,-1.9186,-.8826;1.3825,-2.3649,-.6161;2.7812,-2.5947,-1.2677;-.1707,-2.9456,.0906;-.9714,-2.4294,-.1373;-.4399,-3.8694,.1115; 0.6050462 0.4966854 0.3902556 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= 360 RedAO= T EigKep= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 371 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.515096961112 -936.515096961 1 9.336426164755e+02 -4.118928179225e+03 1.299832600889e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 84 NMatS0= 84 NMatT0= 0 NMatD0= 84 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.84% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.10D+01 1.27D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 2.51D+00 2.02D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.20D-02 1.74D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.30D-04 1.26D-03. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.04D-07 2.88D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.13D-10 1.19D-06. 7 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.71D-13 3.34D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 1.56D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 489 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.419 -0.056 90.438 -0.516 -0.192 75.688 100.841 -0.365 105.376 -0.768 -0.861 91.025 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7551.700S Fri May 5 11:04:13 2023 -24.65642 -24.64904 -24.63464 -19.17182 -19.17007 -19.16640 -19.15518 -19.15262 -19.13642 -19.13515 -19.12830 -6.86903 -1.20683 -1.16595 -1.15732 -1.07185 -1.06350 -1.05244 -1.04852 -1.03755 -1.02828 -1.02121 -1.01246 -0.59973 -0.59242 -0.58593 -0.57871 -0.57365 -0.56416 -0.55543 -0.54639 -0.54156 -0.52879 -0.50819 -0.49947 -0.46615 -0.45221 -0.44392 -0.43164 -0.42273 -0.42080 -0.41950 -0.40945 -0.40347 -0.39717 -0.38976 -0.38158 -0.37236 -0.36962 -0.36633 -0.35904 -0.35186 -0.34695 -0.33830 -0.33341 -0.32207 -0.02516 -0.00446 0.01537 0.02847 0.04101 0.05043 0.06285 0.07769 0.08147 0.08688 0.09661 0.11143 0.11761 0.11851 0.12548 0.13103 0.14002 0.14773 0.14955 0.16041 0.16376 0.16891 0.17672 0.18514 0.19313 0.19782 0.20228 0.20649 0.21405 0.21552 0.22341 0.22660 0.23190 0.23394 0.23975 0.24199 0.25014 0.25345 0.25626 0.26277 0.26791 0.27518 0.27840 0.28712 0.29800 0.30025 0.30481 0.30972 0.31961 0.32422 0.32745 0.33979 0.35699 0.35818 0.36351 0.36999 0.38220 0.39317 0.40104 0.41344 0.42009 0.43318 0.44265 0.46442 0.47849 0.48982 0.49559 0.50195 0.51794 0.52577 0.53109 0.53877 0.54534 0.55436 0.57196 0.57617 0.57887 0.59174 0.60681 0.61294 0.62143 0.63088 0.64150 0.65232 0.66908 0.68449 0.69469 0.78562 0.90697 0.93001 0.93761 0.94117 0.95483 0.96299 0.97349 0.98354 0.99331 1.00370 1.01483 1.02391 1.02701 1.03194 1.04071 1.05005 1.05612 1.06438 1.07343 1.07727 1.08058 1.09862 1.10422 1.11991 1.12911 1.17361 1.22831 1.23567 1.24998 1.25262 1.26685 1.28037 1.29016 1.30376 1.31032 1.32755 1.33400 1.34241 1.34864 1.35691 1.36890 1.37001 1.38629 1.40153 1.40630 1.41217 1.43041 1.43543 1.44449 1.45725 1.45920 1.46533 1.47276 1.48169 1.49986 1.51085 1.52099 1.53497 1.54581 1.56679 1.57915 1.59212 1.59471 1.61993 1.64636 1.65689 1.67748 1.68435 1.70435 1.70803 1.72887 1.74696 1.77223 1.79627 1.80860 1.82944 1.86155 1.94824 1.99196 2.00317 2.01324 2.02050 2.02739 2.06031 2.12304 2.14494 2.16089 2.20977 2.24081 2.25609 2.27266 2.27953 2.30769 2.32024 2.33804 2.36729 2.37457 2.40826 2.41782 2.44623 2.47462 2.49782 2.51118 2.53834 2.61819 2.63424 2.64156 2.66691 2.67751 2.71053 2.73710 2.77236 2.78086 2.80611 2.84857 2.88957 3.05046 3.06789 3.07637 3.09875 3.10503 3.10826 3.11508 3.11778 3.12560 3.15308 3.16094 3.16805 3.18817 3.19479 3.22607 3.26705 3.27203 3.28111 3.29577 3.29922 3.32535 3.33318 3.34291 3.44995 3.63916 3.64391 3.68340 3.69270 3.70534 3.72307 3.75086 3.77446 3.77927 3.79854 3.80774 3.81398 3.82584 3.84363 3.86479 3.87348 3.88396 3.89178 3.90392 3.91512 3.92123 3.92299 3.92705 3.96524 3.98273 4.08488 4.24738 4.26670 4.39725 4.65887 4.68965 4.96213 4.96693 4.97588 4.99306 4.99785 5.02138 5.05500 5.08567 5.34029 5.36386 5.37024 5.39085 5.41718 5.46048 5.47771 5.53073 5.62100 5.63977 5.64311 5.65359 5.67444 5.68088 5.72745 5.76893 6.31892 6.34233 6.35888 6.39935 6.42195 6.45206 6.48449 6.65278 6.69764 14.56931 49.86522 49.87303 49.88270 49.89777 49.92053 49.92693 49.93772 49.94774 66.82933 66.84225 66.85682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.940531 -0.409925 -0.431888 -0.301133 -0.876729 0.562586 0.524248 0.322994 0.412377 -0.675819 0.406134 -0.698332 0.405115 0.278176 0.315347 -0.638805 0.348127 -0.765387 0.307585 -0.612284 0.305961 0.349035 -0.711626 0.381699 0.311176 -0.672258 0.302919 0.320172 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.940531 -0.409925 -0.431888 -0.301133 0.210105 0.008491 0.022130 0.032316 -0.045424 0.042713 -0.018750 -0.049167 -0.00000 1.82817123e+00 -7.38467961e-01 -7.12169848e-01 8.64192548e+01 -5.63223889e-02 9.04384900e+01 -5.16473383e-01 -1.91726851e-01 7.56875810e+01 -5.9798 -4.6478 -0.0003 -0.0003 0.0007 4.3431 15.1657 43.0076 55.2370 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9453 43.0047 55.2363 62.1212 64.4111 74.7784 89.5657 93.1499 107.6502 153.9257 165.2241 166.1458 177.7091 186.9283 208.8319 215.4215 241.8106 254.9814 265.3737 274.5723 291.6250 292.0945 302.8933 318.5862 358.4506 371.6914 385.4046 395.4422 461.8698 480.2680 493.2898 500.5794 502.5440 509.5696 520.0861 531.3850 584.9674 618.1169 628.9216 693.0146 725.4725 739.0524 752.0955 767.1352 799.8960 823.6624 877.9558 927.5100 984.0097 1015.1522 1091.9538 1120.8727 1164.0558 1320.1042 1640.3937 1654.7964 1663.0939 1668.2470 1686.6024 1718.7067 1732.5387 1793.9418 2581.3532 3030.3452 3135.3356 3346.7388 3465.3216 3487.4960 3561.4797 3636.7547 3651.2860 3719.0708 3732.7459 3744.8212 3873.9159 3875.7150 3877.9388 3878.3881 12.8712 7.6741 5.1370 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.515097 1.7E-9 1.228E-5 0.2173885 0.2396422 -936.2754547 -936.2745105 -936.3487678 10.2697152,-10.0953771,-0.174338,-10.1776163,-12.4726817,-0.3523341 C01 [X(B1F3H16O8)] 0.2858194 1.2530072 -1.6562038 1.8579701 0.1171095 -0.0679852 0.0216666 2.0640329 -0.0347772 -0.0336048 -0.0215352 1.8235953 -1.0287916 0.1088548 0.2646887 0.108501 -0.6316606 0.0015125 0.2919277 -0.003976 -0.5898248 -0.616079 0.141284 -0.2365387 0.1358798 -0.7133044 0.256702 -0.2350741 0.2767235 -0.9200706 -0.6556426 -0.3076405 0.1600588 -0.2571447 -0.8760712 0.1909464 0.1328656 0.1900804 -0.551322 -1.1563416 -0.13504 0.1422784 -0.0994931 -1.0902265 -0.2038572 0.1151807 -0.2357497 -0.7556063 0.9713105 0.5495307 -0.1622956 0.5224352 0.6291512 -0.1546892 -0.1648942 -0.1663726 0.3316263 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0.000001898 0.000007802 -0.000001022 0.000004025 0.000007724 0.000005296 -0.000007029 -0.000006355 -0.000000432 0.000001163 0.000001863 0.000000410 0.000003899 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2693,-1.9449,.6239;1.0021,-2.4136,.2164;-.9002,-1.3349,-.4872;-1.0543,-2.9182,1.1722;.001,-.8804,1.6722;.8169,-.2749,1.4908;-.7978,-.3074,1.8878;1.0233,2.4998,-1.0095;-1.877,1.8999,-.7982;-2.0181,.6921,2.1231;-2.0885,1.3688,1.4129;1.9677,.6367,1.1654;1.6326,1.4956,.806;-2.8824,.2777,2.2069;2.4861,.2445,.4456;.9217,2.792,-.0889;-.0387,2.855,.0551;-1.927,2.4555,.032;-2.5608,3.161,-.1304;-1.5405,.8625,-2.0277;-1.5019,-.0154,-1.6158;-.6345,1.0066,-2.3563;1.2221,1.2742,-2.5234;1.7262,.5027,-2.1853;1.6039,1.5026,-3.3766;2.5631,-.8067,-1.2721;1.9895,-1.4946,-.8755;3.3537,-1.2587,-1.5834; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2693,-1.9449,.6239;1.0021,-2.4136,.2164;-.9002,-1.3349,-.4872;-1.0543,-2.9182,1.1722;.001,-.8804,1.6722;.8169,-.2749,1.4908;-.7978,-.3074,1.8878;1.0233,2.4998,-1.0095;-1.877,1.8999,-.7982;-2.0181,.6921,2.1231;-2.0885,1.3688,1.4129;1.9677,.6367,1.1654;1.6326,1.4956,.806;-2.8824,.2777,2.2069;2.4861,.2445,.4456;.9217,2.792,-.0889;-.0387,2.855,.0551;-1.927,2.4555,.032;-2.5608,3.161,-.1304;-1.5405,.8625,-2.0277;-1.5019,-.0154,-1.6158;-.6345,1.0066,-2.3563;1.2221,1.2742,-2.5234;1.7262,.5027,-2.1853;1.6039,1.5026,-3.3766;2.5631,-.8067,-1.2721;1.9895,-1.4946,-.8755;3.3537,-1.2587,-1.5834; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 948.9675726010 28 28 28 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) -0.0297077020 0.000000 1.414935 0.000000 1.415847 2.297257 0.000000 1.365313 2.323098 2.298684 0.000000 1.518291 2.339227 2.383600 2.348638 0.000000 2.172651 2.496457 2.825688 3.254201 1.032110 0.000000 2.134987 3.235560 2.589690 2.719159 1.006419 1.663108 0.000000 4.908593 5.064075 4.321755 6.199230 4.434217 3.740732 4.426158 0.000000 4.403418 5.284448 3.393388 5.270038 4.166539 4.150514 3.640247 2.969238 0.000000 3.501451 4.733132 3.488843 3.855814 2.598680 3.061454 1.594899 4.725579 3.164253 0.000000 3.861725 5.028903 3.511752 4.416494 3.080943 3.339067 2.168194 4.102537 2.283833 0.983426 0.000000 3.458637 3.337263 3.852687 4.665778 2.534992 1.503699 3.010133 3.015544 4.498170 4.099623 4.129165 0.000000 3.935474 4.003428 4.012416 5.180274 3.009641 2.066178 3.213706 2.162343 3.879998 3.963342 3.772410 0.989592 0.000000 3.778127 5.127768 3.713160 3.824378 3.152937 3.808275 2.188534 5.526071 3.559929 0.962128 1.565607 4.973589 4.881682 0.000000 3.523821 3.052897 3.851168 4.802548 2.990866 2.036701 3.628771 3.056732 4.829523 4.827218 4.809007 0.969883 1.556833 5.650074 0.000000 4.936048 5.215133 4.528676 6.172542 4.175551 3.451376 4.058287 0.971227 3.021848 4.236095 3.652682 2.704197 1.728199 5.105193 3.036892 0.000000 4.838981 5.372818 4.311752 5.967275 4.070583 3.548174 3.733032 1.545118 2.240427 3.587841 2.873009 3.190514 2.281438 4.399907 3.652638 0.973163 0.000000 4.739406 5.685198 3.961182 5.562171 4.187535 4.136665 3.514601 3.129014 1.000203 2.736843 1.764642 4.445328 3.767057 3.222718 4.953226 2.870968 1.930156 0.000000 5.647180 6.625005 4.806053 6.397090 5.113238 5.083567 4.383049 3.749057 1.582332 3.386465 2.411860 5.343995 4.608088 3.725628 5.857343 3.502164 2.547287 0.962215 0.000000 4.065535 4.715267 2.758957 4.976875 4.370711 4.385306 4.153453 3.207835 1.643552 4.181664 3.520617 4.749149 4.301068 4.480508 4.765754 3.680210 3.250089 2.632401 3.150233 0.000000 3.202943 3.921567 1.837687 4.049654 3.717257 3.885276 3.585545 3.615253 2.116035 3.840117 3.381329 4.494288 4.239509 4.074934 4.496772 4.010763 3.629254 3.000210 3.662941 0.970459 0.000000 4.210260 4.582044 3.007802 5.294358 4.493673 4.306830 4.445791 2.606047 2.183935 4.698721 4.056141 4.394387 3.921587 5.138785 4.262556 3.278736 3.096105 3.077940 3.647804 0.974431 1.531363 0.000000 4.742613 4.599453 3.931662 6.034517 4.871967 4.321734 5.102895 1.957869 3.601757 5.694525 5.144299 3.817009 3.361882 6.341585 3.387151 2.884531 3.276712 4.224008 4.857630 2.836752 3.147530 1.883240 0.000000 4.226613 3.846770 3.627435 5.541316 4.446256 3.865873 4.859651 2.421696 4.105984 5.711175 5.314967 3.362098 3.153179 6.370289 2.750626 3.206656 3.696881 4.698393 5.446698 3.290137 3.318568 2.419855 0.981573 0.000000 5.603377 5.348710 4.761356 6.877529 5.808415 5.241184 6.062762 2.633292 4.349994 6.634889 6.049030 4.638109 4.182683 7.266499 4.119519 3.596748 4.037691 4.999303 5.534593 3.480784 3.879442 2.509416 0.962200 1.560086 0.000000 3.593433 2.689740 3.590225 4.849593 3.903642 3.311408 4.639983 3.656877 5.221617 5.895878 5.794793 2.894721 3.238075 6.552297 2.015302 4.128508 4.683865 5.701165 6.580288 4.494058 4.155550 3.832515 2.773817 1.802516 3.268328 0.000000 2.748264 1.735454 2.920049 3.934992 3.289666 2.908941 4.100476 4.111799 5.145783 5.462087 5.483264 2.951007 3.449153 6.031367 2.239752 4.487081 4.888621 5.636107 6.552486 4.398221 3.863429 3.915893 3.312224 2.403003 3.922711 0.979590 0.000000 4.297558 3.178559 4.393569 5.456881 4.688533 4.105329 5.494426 4.459460 6.160734 6.811792 6.745348 3.615209 4.032140 7.457599 2.670086 4.955464 5.578156 6.655128 7.525063 5.352599 5.012393 4.651355 3.441388 2.472686 3.728650 0.962458 1.554950 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0404,.0962,-.3146;-2.2763,-1.2854,-.1207;-1.0395,.2463,-1.3047;-3.1675,.7979,-.633;-1.4961,.6102,1.0063;-.8544,-.0288,1.5014;-1.0774,1.5235,.9478;2.7062,-.7481,.6081;2.0183,1.6769,-.9612;-.286,2.9029,.8275;.6214,2.7824,.4678;.1317,-.9497,2.1653;1.0561,-.6368,2.0011;-.7143,3.5809,.2959;.0798,-1.8221,1.7449;2.5921,-.1575,1.3706;2.5724,.7411,.9976;2.1825,2.2416,-.1522;2.8804,2.8662,-.3728;1.5846,.5678,-2.0939;.6159,.5273,-2.0517;1.8679,-.3243,-1.8228;2.2152,-1.9186,-.8826;1.3825,-2.3649,-.6161;2.7812,-2.5947,-1.2677;-.1707,-2.9456,.0906;-.9714,-2.4294,-.1373;-.4399,-3.8694,.1115; 0.6050462 0.4966854 0.3902556 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= 360 RedAO= T EigKep= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.515096961143 -936.515096961 1 9.336426196216e+02 -4.118928180909e+03 1.299832599427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT76.300S Fri May 5 11:04:23 2023 -24.65642 -24.64904 -24.63464 -19.17182 -19.17007 -19.16640 -19.15518 -19.15262 -19.13642 -19.13515 -19.12830 -6.86903 -1.20683 -1.16595 -1.15732 -1.07185 -1.06350 -1.05244 -1.04852 -1.03755 -1.02828 -1.02121 -1.01246 -0.59973 -0.59242 -0.58593 -0.57871 -0.57365 -0.56416 -0.55543 -0.54639 -0.54156 -0.52879 -0.50819 -0.49947 -0.46615 -0.45221 -0.44392 -0.43164 -0.42273 -0.42080 -0.41950 -0.40945 -0.40347 -0.39717 -0.38976 -0.38158 -0.37236 -0.36962 -0.36633 -0.35904 -0.35186 -0.34695 -0.33830 -0.33341 -0.32207 -0.02516 -0.00446 0.01537 0.02847 0.04101 0.05043 0.06285 0.07769 0.08147 0.08688 0.09661 0.11143 0.11761 0.11851 0.12548 0.13103 0.14002 0.14773 0.14955 0.16041 0.16376 0.16891 0.17672 0.18514 0.19313 0.19782 0.20228 0.20649 0.21405 0.21552 0.22341 0.22660 0.23190 0.23394 0.23975 0.24199 0.25014 0.25345 0.25626 0.26277 0.26791 0.27518 0.27840 0.28712 0.29800 0.30025 0.30481 0.30972 0.31961 0.32422 0.32745 0.33979 0.35699 0.35818 0.36351 0.36999 0.38220 0.39317 0.40104 0.41344 0.42009 0.43318 0.44265 0.46442 0.47849 0.48982 0.49559 0.50195 0.51794 0.52577 0.53109 0.53877 0.54534 0.55436 0.57196 0.57617 0.57887 0.59174 0.60681 0.61294 0.62143 0.63088 0.64150 0.65232 0.66908 0.68449 0.69469 0.78562 0.90697 0.93001 0.93761 0.94117 0.95483 0.96299 0.97349 0.98354 0.99331 1.00370 1.01483 1.02391 1.02701 1.03194 1.04071 1.05005 1.05612 1.06438 1.07343 1.07727 1.08058 1.09862 1.10422 1.11991 1.12911 1.17361 1.22831 1.23567 1.24998 1.25262 1.26685 1.28037 1.29016 1.30376 1.31032 1.32755 1.33400 1.34241 1.34864 1.35691 1.36890 1.37001 1.38629 1.40153 1.40630 1.41217 1.43041 1.43543 1.44449 1.45725 1.45920 1.46533 1.47276 1.48169 1.49986 1.51085 1.52099 1.53497 1.54581 1.56679 1.57915 1.59212 1.59471 1.61993 1.64636 1.65689 1.67748 1.68435 1.70435 1.70803 1.72887 1.74696 1.77223 1.79627 1.80860 1.82944 1.86155 1.94824 1.99196 2.00317 2.01324 2.02050 2.02739 2.06031 2.12304 2.14494 2.16089 2.20977 2.24081 2.25609 2.27266 2.27953 2.30769 2.32024 2.33804 2.36729 2.37457 2.40826 2.41782 2.44623 2.47462 2.49782 2.51118 2.53834 2.61819 2.63424 2.64156 2.66691 2.67751 2.71053 2.73710 2.77236 2.78086 2.80611 2.84857 2.88957 3.05046 3.06789 3.07637 3.09875 3.10503 3.10826 3.11508 3.11778 3.12560 3.15308 3.16094 3.16805 3.18817 3.19479 3.22607 3.26705 3.27203 3.28111 3.29577 3.29922 3.32535 3.33318 3.34291 3.44995 3.63916 3.64391 3.68340 3.69270 3.70534 3.72307 3.75086 3.77446 3.77927 3.79854 3.80774 3.81398 3.82583 3.84363 3.86479 3.87348 3.88396 3.89178 3.90392 3.91512 3.92123 3.92299 3.92705 3.96524 3.98273 4.08488 4.24738 4.26670 4.39725 4.65887 4.68965 4.96213 4.96693 4.97588 4.99306 4.99784 5.02138 5.05500 5.08567 5.34029 5.36386 5.37024 5.39085 5.41718 5.46048 5.47771 5.53073 5.62100 5.63977 5.64311 5.65359 5.67444 5.68088 5.72745 5.76893 6.31892 6.34233 6.35888 6.39935 6.42195 6.45206 6.48449 6.65278 6.69764 14.56931 49.86522 49.87303 49.88270 49.89777 49.92053 49.92693 49.93772 49.94774 66.82933 66.84225 66.85682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.940532 -0.409925 -0.431888 -0.301133 -0.876729 0.562586 0.524249 0.322994 0.412377 -0.675819 0.406134 -0.698332 0.405115 0.278176 0.315347 -0.638806 0.348127 -0.765386 0.307585 -0.612284 0.305961 0.349035 -0.711625 0.381699 0.311176 -0.672258 0.302919 0.320172 -0.00000 4.6467 -1.8770 -1.8102 5.3284 -82.1309 -42.9824 -87.7764 1.3352 -7.5445 1.6769 -11.1677 27.9809 -16.8132 1.3352 -7.5445 1.6769 58.7154 -30.9766 -14.7107 22.3447 -0.7739 -16.6266 -11.0749 -9.4769 -21.5104 8.1809 -1645.0874 -773.7264 -777.2676 39.3583 -99.8885 14.9858 -29.1572 14.2281 25.6589 -342.6779 -412.7170 -337.6607 34.0510 -37.5660 -13.3687 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.515097 RMSD=2.275e-09 Dipole=0.2858197,1.253007,-1.6562035 Quadrupole=10.2697147,-10.0953763,-0.1743384,-10.1776181,-12.4726832,-0.3523331 PG=C01 [X(B1F3H16O8)] 0 -0.2692674089 -1.9449494831 0.6238770247 0 1.0021077684 -2.4136135005 0.216445343 0 -0.9001930021 -1.3349257934 -0.4871699764 0 -1.0542795061 -2.9181795445 1.172201771 0 0.0010289066 -0.88042304 1.6721755086 0 0.8169386488 -0.2749120919 1.490794055 0 -0.7977732558 -0.3074290204 1.8877516492 0 1.0232842535 2.4997765161 -1.0095262902 0 -1.8770373258 1.8999048584 -0.798186579 0 -2.0181271774 0.6921012964 2.1230807867 0 -2.0885149294 1.3687571531 1.412933517 0 1.9676944965 0.6366916311 1.1654476749 0 1.6325906062 1.4956490058 0.8060183413 0 -2.8823562053 0.2776518408 2.2069302319 0 2.4860779093 0.2444841836 0.4456382333 0 0.9216595354 2.7919524863 -0.0888812059 0 -0.0387338669 2.8549516199 0.0550664368 0 -1.926958342 2.4554763561 0.0320266949 0 -2.5607575675 3.1610049923 -0.1304085391 0 -1.5404589926 0.8624867344 -2.0277159317 0 -1.5018760219 -0.0153809953 -1.6158293977 0 -0.6344792337 1.0065981876 -2.3562702419 0 1.2221463029 1.2742081022 -2.5233582967 0 1.726152648 0.5027346242 -2.1852864286 0 1.6038537713 1.5026228337 -3.3765605013 0 2.5631289954 -0.8066861587 -1.2720777409 0 1.9895111557 -1.4946359062 -0.8754864714 0 3.3537479011 -1.2587395783 -1.5833576805 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2693,-1.9449,.6239;1.0021,-2.4136,.2164;-.9002,-1.3349,-.4872;-1.0543,-2.9182,1.1722;.001,-.8804,1.6722;.8169,-.2749,1.4908;-.7978,-.3074,1.8878;1.0233,2.4998,-1.0095;-1.877,1.8999,-.7982;-2.0181,.6921,2.1231;-2.0885,1.3688,1.4129;1.9677,.6367,1.1654;1.6326,1.4956,.806;-2.8824,.2777,2.2069;2.4861,.2445,.4456;.9217,2.792,-.0889;-.0387,2.855,.0551;-1.927,2.4555,.032;-2.5608,3.161,-.1304;-1.5405,.8625,-2.0277;-1.5019,-.0154,-1.6158;-.6345,1.0066,-2.3563;1.2221,1.2742,-2.5234;1.7262,.5027,-2.1853;1.6039,1.5026,-3.3766;2.5631,-.8067,-1.2721;1.9895,-1.4946,-.8755;3.3537,-1.2587,-1.5834; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 948.9675726010 28 28 28 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) -0.0297077020 0.000000 1.414935 0.000000 1.415847 2.297257 0.000000 1.365313 2.323098 2.298684 0.000000 1.518291 2.339227 2.383600 2.348638 0.000000 2.172651 2.496457 2.825688 3.254201 1.032110 0.000000 2.134987 3.235560 2.589690 2.719159 1.006419 1.663108 0.000000 4.908593 5.064075 4.321755 6.199230 4.434217 3.740732 4.426158 0.000000 4.403418 5.284448 3.393388 5.270038 4.166539 4.150514 3.640247 2.969238 0.000000 3.501451 4.733132 3.488843 3.855814 2.598680 3.061454 1.594899 4.725579 3.164253 0.000000 3.861725 5.028903 3.511752 4.416494 3.080943 3.339067 2.168194 4.102537 2.283833 0.983426 0.000000 3.458637 3.337263 3.852687 4.665778 2.534992 1.503699 3.010133 3.015544 4.498170 4.099623 4.129165 0.000000 3.935474 4.003428 4.012416 5.180274 3.009641 2.066178 3.213706 2.162343 3.879998 3.963342 3.772410 0.989592 0.000000 3.778127 5.127768 3.713160 3.824378 3.152937 3.808275 2.188534 5.526071 3.559929 0.962128 1.565607 4.973589 4.881682 0.000000 3.523821 3.052897 3.851168 4.802548 2.990866 2.036701 3.628771 3.056732 4.829523 4.827218 4.809007 0.969883 1.556833 5.650074 0.000000 4.936048 5.215133 4.528676 6.172542 4.175551 3.451376 4.058287 0.971227 3.021848 4.236095 3.652682 2.704197 1.728199 5.105193 3.036892 0.000000 4.838981 5.372818 4.311752 5.967275 4.070583 3.548174 3.733032 1.545118 2.240427 3.587841 2.873009 3.190514 2.281438 4.399907 3.652638 0.973163 0.000000 4.739406 5.685198 3.961182 5.562171 4.187535 4.136665 3.514601 3.129014 1.000203 2.736843 1.764642 4.445328 3.767057 3.222718 4.953226 2.870968 1.930156 0.000000 5.647180 6.625005 4.806053 6.397090 5.113238 5.083567 4.383049 3.749057 1.582332 3.386465 2.411860 5.343995 4.608088 3.725628 5.857343 3.502164 2.547287 0.962215 0.000000 4.065535 4.715267 2.758957 4.976875 4.370711 4.385306 4.153453 3.207835 1.643552 4.181664 3.520617 4.749149 4.301068 4.480508 4.765754 3.680210 3.250089 2.632401 3.150233 0.000000 3.202943 3.921567 1.837687 4.049654 3.717257 3.885276 3.585545 3.615253 2.116035 3.840117 3.381329 4.494288 4.239509 4.074934 4.496772 4.010763 3.629254 3.000210 3.662941 0.970459 0.000000 4.210260 4.582044 3.007802 5.294358 4.493673 4.306830 4.445791 2.606047 2.183935 4.698721 4.056141 4.394387 3.921587 5.138785 4.262556 3.278736 3.096105 3.077940 3.647804 0.974431 1.531363 0.000000 4.742613 4.599453 3.931662 6.034517 4.871967 4.321734 5.102895 1.957869 3.601757 5.694525 5.144299 3.817009 3.361882 6.341585 3.387151 2.884531 3.276712 4.224008 4.857630 2.836752 3.147530 1.883240 0.000000 4.226613 3.846770 3.627435 5.541316 4.446256 3.865873 4.859651 2.421696 4.105984 5.711175 5.314967 3.362098 3.153179 6.370289 2.750626 3.206656 3.696881 4.698393 5.446698 3.290137 3.318568 2.419855 0.981573 0.000000 5.603377 5.348710 4.761356 6.877529 5.808415 5.241184 6.062762 2.633292 4.349994 6.634889 6.049030 4.638109 4.182683 7.266499 4.119519 3.596748 4.037691 4.999303 5.534593 3.480784 3.879442 2.509416 0.962200 1.560086 0.000000 3.593433 2.689740 3.590225 4.849593 3.903642 3.311408 4.639983 3.656877 5.221617 5.895878 5.794793 2.894721 3.238075 6.552297 2.015302 4.128508 4.683865 5.701165 6.580288 4.494058 4.155550 3.832515 2.773817 1.802516 3.268328 0.000000 2.748264 1.735454 2.920049 3.934992 3.289666 2.908941 4.100476 4.111799 5.145783 5.462087 5.483264 2.951007 3.449153 6.031367 2.239752 4.487081 4.888621 5.636107 6.552486 4.398221 3.863429 3.915893 3.312224 2.403003 3.922711 0.979590 0.000000 4.297558 3.178559 4.393569 5.456881 4.688533 4.105329 5.494426 4.459460 6.160734 6.811792 6.745348 3.615209 4.032140 7.457599 2.670086 4.955464 5.578156 6.655128 7.525063 5.352599 5.012393 4.651355 3.441388 2.472686 3.728650 0.962458 1.554950 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0404,.0962,-.3146;-2.2763,-1.2854,-.1207;-1.0395,.2463,-1.3047;-3.1675,.7979,-.633;-1.4961,.6102,1.0063;-.8544,-.0288,1.5014;-1.0774,1.5235,.9478;2.7062,-.7481,.6081;2.0183,1.6769,-.9612;-.286,2.9029,.8275;.6214,2.7824,.4678;.1317,-.9497,2.1653;1.0561,-.6368,2.0011;-.7143,3.5809,.2959;.0798,-1.8221,1.7449;2.5921,-.1575,1.3706;2.5724,.7411,.9976;2.1825,2.2416,-.1522;2.8804,2.8662,-.3728;1.5846,.5678,-2.0939;.6159,.5273,-2.0517;1.8679,-.3243,-1.8228;2.2152,-1.9186,-.8826;1.3825,-2.3649,-.6161;2.7812,-2.5947,-1.2677;-.1707,-2.9456,.0906;-.9714,-2.4294,-.1373;-.4399,-3.8694,.1115; 0.6050462 0.4966854 0.3902556 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= 360 RedAO= T EigKep= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 372 372 372 372 372 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.515096961144 -936.515096961 1 9.336426196216e+02 -4.118928180909e+03 1.299832599427e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.3081 169.65 0.0169 0.000 56 57 0.69813 -936.246529481 2 Singlet-A 7.5978 163.18 0.0377 0.000 55 57 0.68863 3 Singlet-A 7.7443 160.10 0.0176 0.000 54 57 0.68367 56 58 0.10140 4 Singlet-A 7.9584 155.79 0.0247 0.000 51 57 0.14168 52 57 -0.10320 53 57 0.48119 53 58 -0.28973 56 58 0.35837 5 Singlet-A 7.9872 155.23 0.0154 0.000 53 57 -0.32145 53 58 0.20238 56 58 0.56995 6 Singlet-A 8.0387 154.23 0.0169 0.000 51 57 0.63423 51 58 0.11877 51 59 0.12008 56 58 -0.14853 7 Singlet-A 8.0726 153.59 0.0487 0.000 51 57 0.10056 52 57 0.59641 52 58 -0.29489 8 Singlet-A 8.2231 150.78 0.0097 0.000 49 57 0.21078 50 57 0.32293 55 58 0.55088 9 Singlet-A 8.2751 149.83 0.0843 0.000 49 57 0.26781 50 57 0.42719 50 58 0.12565 54 58 -0.14814 55 58 -0.40306 10 Singlet-A 8.4178 147.29 0.0068 0.000 49 57 0.14627 54 58 0.66116 11 Singlet-A 8.4735 146.32 0.0145 0.000 49 57 0.15195 53 57 0.33856 53 58 0.47680 54 58 -0.13555 56 59 -0.26059 12 Singlet-A 8.4913 146.01 0.0006 0.000 53 57 0.15418 53 58 0.20760 56 59 0.63644 13 Singlet-A 8.6259 143.73 0.0232 0.000 49 57 0.19213 50 57 -0.11179 52 57 0.30404 52 58 0.51944 52 60 0.13197 53 58 -0.14931 53 60 -0.10924 14 Singlet-A 8.6683 143.03 0.0108 0.000 49 57 0.47897 50 57 -0.37298 52 57 -0.12257 52 58 -0.22065 53 58 -0.12504 15 Singlet-A 8.7476 141.73 0.0053 0.000 48 57 0.68316 16 Singlet-A 8.7973 140.93 0.0007 0.000 55 59 0.68251 17 Singlet-A 8.8817 139.60 0.0054 0.000 56 60 0.67317 18 Singlet-A 8.9235 138.94 0.0076 0.000 47 57 0.19096 51 58 -0.12849 54 59 0.63409 19 Singlet-A 8.9661 138.28 0.0106 0.000 46 57 -0.15040 47 57 -0.37346 51 57 -0.10047 51 58 0.47396 54 59 0.23234 20 Singlet-A 8.9924 137.88 0.0039 0.000 47 57 0.48705 51 58 0.42708 52 58 0.12079 PT5385.200S Fri May 5 11:15:37 2023 -24.65642 -24.64904 -24.63464 -19.17182 -19.17007 -19.16640 -19.15518 -19.15262 -19.13642 -19.13515 -19.12830 -6.86903 -1.20683 -1.16595 -1.15732 -1.07185 -1.06350 -1.05244 -1.04852 -1.03755 -1.02828 -1.02121 -1.01246 -0.59973 -0.59242 -0.58593 -0.57871 -0.57365 -0.56416 -0.55543 -0.54639 -0.54156 -0.52879 -0.50819 -0.49947 -0.46615 -0.45221 -0.44392 -0.43164 -0.42273 -0.42080 -0.41950 -0.40945 -0.40347 -0.39717 -0.38976 -0.38158 -0.37236 -0.36962 -0.36633 -0.35904 -0.35186 -0.34695 -0.33830 -0.33341 -0.32207 -0.02516 -0.00446 0.01537 0.02847 0.04101 0.05043 0.06285 0.07769 0.08147 0.08688 0.09661 0.11143 0.11761 0.11851 0.12548 0.13103 0.14002 0.14773 0.14955 0.16041 0.16376 0.16891 0.17672 0.18514 0.19313 0.19782 0.20228 0.20649 0.21405 0.21552 0.22341 0.22660 0.23190 0.23394 0.23975 0.24199 0.25014 0.25345 0.25626 0.26277 0.26791 0.27518 0.27840 0.28712 0.29800 0.30025 0.30481 0.30972 0.31961 0.32422 0.32745 0.33979 0.35699 0.35818 0.36351 0.36999 0.38220 0.39317 0.40104 0.41344 0.42009 0.43318 0.44265 0.46442 0.47849 0.48982 0.49559 0.50195 0.51794 0.52577 0.53109 0.53877 0.54534 0.55436 0.57196 0.57617 0.57887 0.59174 0.60681 0.61294 0.62143 0.63088 0.64150 0.65232 0.66908 0.68449 0.69469 0.78562 0.90697 0.93001 0.93761 0.94117 0.95483 0.96299 0.97349 0.98354 0.99331 1.00370 1.01483 1.02391 1.02701 1.03194 1.04071 1.05005 1.05612 1.06438 1.07343 1.07727 1.08058 1.09862 1.10422 1.11991 1.12911 1.17361 1.22831 1.23567 1.24998 1.25262 1.26685 1.28037 1.29016 1.30376 1.31032 1.32755 1.33400 1.34241 1.34864 1.35691 1.36890 1.37001 1.38629 1.40153 1.40630 1.41217 1.43041 1.43543 1.44449 1.45725 1.45920 1.46533 1.47276 1.48169 1.49986 1.51085 1.52099 1.53497 1.54581 1.56679 1.57915 1.59212 1.59471 1.61993 1.64636 1.65689 1.67748 1.68435 1.70435 1.70803 1.72887 1.74696 1.77223 1.79627 1.80860 1.82944 1.86155 1.94824 1.99196 2.00317 2.01324 2.02050 2.02739 2.06031 2.12304 2.14494 2.16089 2.20977 2.24081 2.25609 2.27266 2.27953 2.30769 2.32024 2.33804 2.36729 2.37457 2.40826 2.41782 2.44623 2.47462 2.49782 2.51118 2.53834 2.61819 2.63424 2.64156 2.66691 2.67751 2.71053 2.73710 2.77236 2.78086 2.80611 2.84857 2.88957 3.05046 3.06789 3.07637 3.09875 3.10503 3.10826 3.11508 3.11778 3.12560 3.15308 3.16094 3.16805 3.18817 3.19479 3.22607 3.26705 3.27203 3.28111 3.29577 3.29922 3.32535 3.33318 3.34291 3.44995 3.63916 3.64391 3.68340 3.69270 3.70534 3.72307 3.75086 3.77446 3.77927 3.79854 3.80774 3.81398 3.82583 3.84363 3.86479 3.87348 3.88396 3.89178 3.90392 3.91512 3.92123 3.92299 3.92705 3.96524 3.98273 4.08488 4.24738 4.26670 4.39725 4.65887 4.68965 4.96213 4.96693 4.97588 4.99306 4.99784 5.02138 5.05500 5.08567 5.34029 5.36386 5.37024 5.39085 5.41718 5.46048 5.47771 5.53073 5.62100 5.63977 5.64311 5.65359 5.67444 5.68088 5.72745 5.76893 6.31892 6.34233 6.35888 6.39935 6.42195 6.45206 6.48449 6.65278 6.69764 14.56931 49.86522 49.87303 49.88270 49.89777 49.92053 49.92693 49.93772 49.94774 66.82933 66.84225 66.85682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.940532 -0.409925 -0.431888 -0.301133 -0.876729 0.562586 0.524249 0.322994 0.412377 -0.675819 0.406134 -0.698332 0.405115 0.278176 0.315347 -0.638806 0.348127 -0.765386 0.307585 -0.612284 0.305961 0.349035 -0.711625 0.381699 0.311176 -0.672258 0.302919 0.320172 0.00000 4.6467 -1.8770 -1.8102 5.3284 -82.1309 -42.9824 -87.7764 1.3352 -7.5445 1.6769 -11.1677 27.9809 -16.8132 1.3352 -7.5445 1.6769 58.7154 -30.9766 -14.7107 22.3447 -0.7739 -16.6266 -11.0749 -9.4769 -21.5104 8.1809 -1645.0874 -773.7264 -777.2676 39.3583 -99.8885 14.9858 -29.1572 14.2281 25.6589 -342.6779 -412.7170 -337.6607 34.0510 -37.5660 -13.3687 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.515097 RMSD=2.275e-09 PG=C01 [X(B1F3H16O8)] 0 -0.2692674089 -1.9449494831 0.6238770247 0 1.0021077684 -2.4136135005 0.216445343 0 -0.9001930021 -1.3349257934 -0.4871699764 0 -1.0542795061 -2.9181795445 1.172201771 0 0.0010289066 -0.88042304 1.6721755086 0 0.8169386488 -0.2749120919 1.490794055 0 -0.7977732558 -0.3074290204 1.8877516492 0 1.0232842535 2.4997765161 -1.0095262902 0 -1.8770373258 1.8999048584 -0.798186579 0 -2.0181271774 0.6921012964 2.1230807867 0 -2.0885149294 1.3687571531 1.412933517 0 1.9676944965 0.6366916311 1.1654476749 0 1.6325906062 1.4956490058 0.8060183413 0 -2.8823562053 0.2776518408 2.2069302319 0 2.4860779093 0.2444841836 0.4456382333 0 0.9216595354 2.7919524863 -0.0888812059 0 -0.0387338669 2.8549516199 0.0550664368 0 -1.926958342 2.4554763561 0.0320266949 0 -2.5607575675 3.1610049923 -0.1304085391 0 -1.5404589926 0.8624867344 -2.0277159317 0 -1.5018760219 -0.0153809953 -1.6158293977 0 -0.6344792337 1.0065981876 -2.3562702419 0 1.2221463029 1.2742081022 -2.5233582967 0 1.726152648 0.5027346242 -2.1852864286 0 1.6038537713 1.5026228337 -3.3765605013 0 2.5631289954 -0.8066861587 -1.2720777409 0 1.9895111557 -1.4946359062 -0.8754864714 0 3.3537479011 -1.2587395783 -1.5833576805 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2693,-1.9449,.6239;1.0021,-2.4136,.2164;-.9002,-1.3349,-.4872;-1.0543,-2.9182,1.1722;.001,-.8804,1.6722;.8169,-.2749,1.4908;-.7978,-.3074,1.8878;1.0233,2.4998,-1.0095;-1.877,1.8999,-.7982;-2.0181,.6921,2.1231;-2.0885,1.3688,1.4129;1.9677,.6367,1.1654;1.6326,1.4956,.806;-2.8824,.2777,2.2069;2.4861,.2445,.4456;.9217,2.792,-.0889;-.0387,2.855,.0551;-1.927,2.4555,.032;-2.5608,3.161,-.1304;-1.5405,.8625,-2.0277;-1.5019,-.0154,-1.6158;-.6345,1.0066,-2.3563;1.2221,1.2742,-2.5234;1.7262,.5027,-2.1853;1.6039,1.5026,-3.3766;2.5631,-.8067,-1.2721;1.9895,-1.4946,-.8755;3.3537,-1.2587,-1.5834; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/gas/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF11 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 948.9675726010 28 28 28 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) -0.0297077020 0.000000 1.414935 0.000000 1.415847 2.297257 0.000000 1.365313 2.323098 2.298684 0.000000 1.518291 2.339227 2.383600 2.348638 0.000000 2.172651 2.496457 2.825688 3.254201 1.032110 0.000000 2.134987 3.235560 2.589690 2.719159 1.006419 1.663108 0.000000 4.908593 5.064075 4.321755 6.199230 4.434217 3.740732 4.426158 0.000000 4.403418 5.284448 3.393388 5.270038 4.166539 4.150514 3.640247 2.969238 0.000000 3.501451 4.733132 3.488843 3.855814 2.598680 3.061454 1.594899 4.725579 3.164253 0.000000 3.861725 5.028903 3.511752 4.416494 3.080943 3.339067 2.168194 4.102537 2.283833 0.983426 0.000000 3.458637 3.337263 3.852687 4.665778 2.534992 1.503699 3.010133 3.015544 4.498170 4.099623 4.129165 0.000000 3.935474 4.003428 4.012416 5.180274 3.009641 2.066178 3.213706 2.162343 3.879998 3.963342 3.772410 0.989592 0.000000 3.778127 5.127768 3.713160 3.824378 3.152937 3.808275 2.188534 5.526071 3.559929 0.962128 1.565607 4.973589 4.881682 0.000000 3.523821 3.052897 3.851168 4.802548 2.990866 2.036701 3.628771 3.056732 4.829523 4.827218 4.809007 0.969883 1.556833 5.650074 0.000000 4.936048 5.215133 4.528676 6.172542 4.175551 3.451376 4.058287 0.971227 3.021848 4.236095 3.652682 2.704197 1.728199 5.105193 3.036892 0.000000 4.838981 5.372818 4.311752 5.967275 4.070583 3.548174 3.733032 1.545118 2.240427 3.587841 2.873009 3.190514 2.281438 4.399907 3.652638 0.973163 0.000000 4.739406 5.685198 3.961182 5.562171 4.187535 4.136665 3.514601 3.129014 1.000203 2.736843 1.764642 4.445328 3.767057 3.222718 4.953226 2.870968 1.930156 0.000000 5.647180 6.625005 4.806053 6.397090 5.113238 5.083567 4.383049 3.749057 1.582332 3.386465 2.411860 5.343995 4.608088 3.725628 5.857343 3.502164 2.547287 0.962215 0.000000 4.065535 4.715267 2.758957 4.976875 4.370711 4.385306 4.153453 3.207835 1.643552 4.181664 3.520617 4.749149 4.301068 4.480508 4.765754 3.680210 3.250089 2.632401 3.150233 0.000000 3.202943 3.921567 1.837687 4.049654 3.717257 3.885276 3.585545 3.615253 2.116035 3.840117 3.381329 4.494288 4.239509 4.074934 4.496772 4.010763 3.629254 3.000210 3.662941 0.970459 0.000000 4.210260 4.582044 3.007802 5.294358 4.493673 4.306830 4.445791 2.606047 2.183935 4.698721 4.056141 4.394387 3.921587 5.138785 4.262556 3.278736 3.096105 3.077940 3.647804 0.974431 1.531363 0.000000 4.742613 4.599453 3.931662 6.034517 4.871967 4.321734 5.102895 1.957869 3.601757 5.694525 5.144299 3.817009 3.361882 6.341585 3.387151 2.884531 3.276712 4.224008 4.857630 2.836752 3.147530 1.883240 0.000000 4.226613 3.846770 3.627435 5.541316 4.446256 3.865873 4.859651 2.421696 4.105984 5.711175 5.314967 3.362098 3.153179 6.370289 2.750626 3.206656 3.696881 4.698393 5.446698 3.290137 3.318568 2.419855 0.981573 0.000000 5.603377 5.348710 4.761356 6.877529 5.808415 5.241184 6.062762 2.633292 4.349994 6.634889 6.049030 4.638109 4.182683 7.266499 4.119519 3.596748 4.037691 4.999303 5.534593 3.480784 3.879442 2.509416 0.962200 1.560086 0.000000 3.593433 2.689740 3.590225 4.849593 3.903642 3.311408 4.639983 3.656877 5.221617 5.895878 5.794793 2.894721 3.238075 6.552297 2.015302 4.128508 4.683865 5.701165 6.580288 4.494058 4.155550 3.832515 2.773817 1.802516 3.268328 0.000000 2.748264 1.735454 2.920049 3.934992 3.289666 2.908941 4.100476 4.111799 5.145783 5.462087 5.483264 2.951007 3.449153 6.031367 2.239752 4.487081 4.888621 5.636107 6.552486 4.398221 3.863429 3.915893 3.312224 2.403003 3.922711 0.979590 0.000000 4.297558 3.178559 4.393569 5.456881 4.688533 4.105329 5.494426 4.459460 6.160734 6.811792 6.745348 3.615209 4.032140 7.457599 2.670086 4.955464 5.578156 6.655128 7.525063 5.352599 5.012393 4.651355 3.441388 2.472686 3.728650 0.962458 1.554950 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0404,.0962,-.3146;-2.2763,-1.2854,-.1207;-1.0395,.2463,-1.3047;-3.1675,.7979,-.633;-1.4961,.6102,1.0063;-.8544,-.0288,1.5014;-1.0774,1.5235,.9478;2.7062,-.7481,.6081;2.0183,1.6769,-.9612;-.286,2.9029,.8275;.6214,2.7824,.4678;.1317,-.9497,2.1653;1.0561,-.6368,2.0011;-.7143,3.5809,.2959;.0798,-1.8221,1.7449;2.5921,-.1575,1.3706;2.5724,.7411,.9976;2.1825,2.2416,-.1522;2.8804,2.8662,-.3728;1.5846,.5678,-2.0939;.6159,.5273,-2.0517;1.8679,-.3243,-1.8228;2.2152,-1.9186,-.8826;1.3825,-2.3649,-.6161;2.7812,-2.5947,-1.2677;-.1707,-2.9456,.0906;-.9714,-2.4294,-.1373;-.4399,-3.8694,.1115; 0.6050462 0.4966854 0.3902556 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= 612 RedAO= T EigKep= 3.48D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.521637171805 -936.541998638008 -0.020361466203 -936.562520543351 -0.020521905343 -936.562760782502 -0.000240239151 -936.562779151925 -0.000018369423 -936.562780391057 -0.000001239132 -936.562780497352 -0.000000106295 -936.562780510471 -0.000000013119 -936.562780510606 -0.000000000136 -936.562780510669 -0.000000000063 -936.562780511 10 9.335007445902e+02 -4.119150124713e+03 1.300148734713e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2523.900S Fri May 5 11:20:52 2023 -24.65366 -24.64570 -24.63252 -19.16896 -19.16712 -19.16417 -19.15310 -19.15164 -19.13569 -19.13355 -19.12791 -6.85750 -1.20194 -1.16173 -1.15323 -1.06856 -1.06003 -1.04926 -1.04564 -1.03519 -1.02600 -1.01834 -1.01040 -0.59544 -0.58901 -0.58227 -0.57534 -0.57089 -0.56165 -0.55197 -0.54424 -0.53970 -0.52506 -0.50411 -0.49598 -0.46420 -0.45080 -0.44193 -0.43007 -0.42147 -0.41907 -0.41721 -0.40821 -0.40220 -0.39607 -0.38851 -0.38052 -0.37090 -0.36806 -0.36469 -0.35743 -0.35056 -0.34649 -0.33769 -0.33238 -0.32222 -0.02452 -0.00447 0.01529 0.02793 0.04029 0.04964 0.06198 0.07643 0.08063 0.08658 0.09595 0.11132 0.11685 0.11783 0.12388 0.12944 0.13851 0.14747 0.14777 0.15654 0.16202 0.16716 0.17507 0.18380 0.18889 0.19514 0.19843 0.20047 0.20966 0.21217 0.21944 0.22174 0.22605 0.22891 0.23729 0.23809 0.24107 0.24867 0.25127 0.25757 0.26347 0.27115 0.27275 0.28204 0.28808 0.29056 0.29256 0.29680 0.30825 0.31231 0.31737 0.33007 0.33832 0.34667 0.34942 0.36231 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1.40593 1.41703 1.42421 1.43671 1.44116 1.44737 1.45970 1.47795 1.48253 1.49634 1.50795 1.51423 1.52332 1.53284 1.53933 1.55406 1.56448 1.56937 1.58804 1.59996 1.61090 1.62670 1.63696 1.63867 1.64978 1.66951 1.68782 1.70154 1.70975 1.72537 1.72783 1.74856 1.76139 1.78295 1.79787 1.81744 1.83935 1.86733 1.87653 1.89477 1.91878 1.94344 1.94749 1.97817 1.99665 2.01263 2.04828 2.06620 2.08820 2.09716 2.10205 2.14274 2.14915 2.16490 2.18307 2.20194 2.24175 2.24976 2.26577 2.27458 2.30949 2.37996 2.41348 2.43606 2.58756 2.59600 2.60719 2.64120 2.67239 2.69513 2.70480 2.72620 2.73206 2.74717 2.76078 2.77943 2.79272 2.80182 2.82842 2.86264 2.87633 2.89884 2.93234 2.95836 2.98026 3.00684 3.04622 3.05447 3.12134 3.14690 3.16760 3.17797 3.19790 3.19899 3.22749 3.23648 3.25526 3.26966 3.28972 3.30459 3.32014 3.32760 3.32937 3.35389 3.36076 3.37526 3.37611 3.39183 3.39842 3.40782 3.41643 3.42849 3.43459 3.44437 3.45631 3.46143 3.47326 3.49078 3.50095 3.50958 3.51761 3.52555 3.53757 3.53977 3.58387 3.60748 3.61647 3.65223 3.67061 3.75220 3.77712 3.80048 3.80961 3.82541 3.90080 3.91432 3.93342 3.98006 4.00196 4.01161 4.02387 4.06097 4.09730 4.09971 4.12686 4.14541 4.15601 4.17172 4.18431 4.20877 4.20952 4.21783 4.25046 4.26563 4.30731 4.32536 4.33418 4.34544 4.35602 4.37465 4.37896 4.41421 4.60600 4.61663 4.62161 4.63416 4.65469 4.67007 4.68216 4.68440 4.69165 4.70774 4.71577 4.72639 4.75160 4.75631 4.77507 4.77851 4.78472 4.79227 4.80866 4.81537 4.83538 4.85294 4.87788 4.88213 4.89199 4.93204 4.95218 4.98268 4.99424 5.01309 5.03516 5.05722 5.06308 5.07399 5.08626 5.09722 5.10805 5.12282 5.14486 5.14618 5.16827 5.17994 5.18776 5.19883 5.21921 5.22198 5.23111 5.24491 5.25287 5.26304 5.26655 5.27528 5.28388 5.29943 5.31201 5.31949 5.32504 5.34498 5.36001 5.36378 5.38002 5.39945 5.41455 5.42139 5.43360 5.45085 5.45439 5.46346 5.47561 5.49318 5.50352 5.51568 5.52964 5.54514 5.55277 5.56683 5.56886 5.58277 5.58511 5.59213 5.60137 5.60794 5.63642 5.64761 5.67367 5.69967 5.70986 5.72029 5.72692 5.73404 5.75481 5.76910 5.78748 5.80801 5.82993 5.85730 5.87477 5.89113 5.94726 6.09722 6.40278 6.45194 6.49722 6.51295 6.52520 6.58180 6.64841 6.65401 6.65597 6.66206 6.67459 6.72422 6.73077 6.75695 6.77910 6.84274 6.88445 6.89551 6.89917 6.92937 6.94395 6.96646 6.96781 6.98140 6.98693 7.00006 7.00814 7.01806 7.02016 7.02912 7.05140 7.06860 7.07957 7.10964 7.13145 7.16373 7.19349 7.25227 7.34514 7.37645 7.43534 7.46330 7.49472 7.65523 8.01227 8.09409 14.33975 14.34677 14.35310 14.37782 14.38472 14.38906 14.39362 14.40081 14.40661 14.41375 14.41703 14.42369 14.43032 14.43387 14.43941 14.44886 14.45293 14.45867 14.46687 14.47749 14.48638 14.49465 14.49834 14.58787 14.64025 14.64955 14.65862 14.66612 14.67416 14.67780 14.69047 14.78982 14.95859 15.01089 15.03131 15.03686 15.04186 15.05255 15.07831 15.08532 16.03340 19.33637 19.34796 19.36904 19.37127 19.38112 19.39385 19.40186 19.42930 19.45842 19.48021 19.49887 19.57131 19.60125 19.62069 19.73661 49.97276 49.99727 50.01902 50.02344 50.04167 50.07219 50.07961 50.10257 67.00156 67.07497 67.10501 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.979065 -0.349453 -0.389206 -0.351150 -1.089168 0.663192 0.568613 0.310629 0.487931 -0.677922 0.432219 -0.730504 0.430690 0.233196 0.279905 -0.637414 0.330275 -0.759895 0.261969 -0.679994 0.359384 0.342123 -0.667294 0.400564 0.269307 -0.614382 0.332658 0.264663 -0.00000 4.5856 -1.7610 -1.5490 5.1506 -81.2357 -43.4873 -86.3344 1.2971 -7.3452 1.7002 -10.8832 26.8652 -15.9819 1.2971 -7.3452 1.7002 57.4570 -29.8213 -13.2360 21.7585 -0.9090 -15.7239 -10.0680 -8.6448 -20.1370 7.9034 -1633.9564 -783.6173 -765.2357 38.9277 -96.2512 13.9007 -27.1936 13.6767 23.8100 -343.2650 -406.5317 -335.4871 33.6375 -36.9109 -12.7440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES15 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF11 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5627805 RMSD=2.935e-09 Dipole=0.3008139,1.2765981,-1.5446826 Quadrupole=9.8315061,-9.8098393,-0.0216668,-9.8090112,-11.9336049,-0.2780675 PG=C01 [X(B1F3H16O8)] 0 -0.2692674089 -1.9449494831 0.6238770247 0 1.0021077684 -2.4136135005 0.216445343 0 -0.9001930021 -1.3349257934 -0.4871699764 0 -1.0542795061 -2.9181795445 1.172201771 0 0.0010289066 -0.88042304 1.6721755086 0 0.8169386488 -0.2749120919 1.490794055 0 -0.7977732558 -0.3074290204 1.8877516492 0 1.0232842535 2.4997765161 -1.0095262902 0 -1.8770373258 1.8999048584 -0.798186579 0 -2.0181271774 0.6921012964 2.1230807867 0 -2.0885149294 1.3687571531 1.412933517 0 1.9676944965 0.6366916311 1.1654476749 0 1.6325906062 1.4956490058 0.8060183413 0 -2.8823562053 0.2776518408 2.2069302319 0 2.4860779093 0.2444841836 0.4456382333 0 0.9216595354 2.7919524863 -0.0888812059 0 -0.0387338669 2.8549516199 0.0550664368 0 -1.926958342 2.4554763561 0.0320266949 0 -2.5607575675 3.1610049923 -0.1304085391 0 -1.5404589926 0.8624867344 -2.0277159317 0 -1.5018760219 -0.0153809953 -1.6158293977 0 -0.6344792337 1.0065981876 -2.3562702419 0 1.2221463029 1.2742081022 -2.5233582967 0 1.726152648 0.5027346242 -2.1852864286 0 1.6038537713 1.5026228337 -3.3765605013 0 2.5631289954 -0.8066861587 -1.2720777409 0 1.9895111557 -1.4946359062 -0.8754864714 0 3.3537479011 -1.2587395783 -1.5833576805