Gaussian 16 GINC-CIBELES2-300 LAMSABHI Optimization 6Agua-BF3 CONF66 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 46 46 292 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(BF3H12O6)] C1[X(BF3H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 163.80260959999998 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8478,.3503,.3512;1.9306,-.0043,1.1248;-.3353,.2262,1.1189;.9485,1.6164,-.1726;.7724,-.618,-.8162;.6825,-1.6006,-.5781;.1386,-.3631,-1.5916;-2.0613,2.2698,-1.0793;-1.8851,1.3705,.891;1.7176,-1.947,2.4458;-.7965,.0221,-2.6615;-1.1419,.934,-2.431;.5478,-3.059,-.0874;-.3115,-3.4625,-.2239;-.3721,.1022,-3.5187;.676,-2.9933,.8868;-2.6585,1.8084,.512;-3.3406,1.1354,.4758;-1.5494,2.3996,-1.9066;-.7285,2.8029,-1.6114;.8985,-2.4475,2.5203;.236,-1.7618,2.6468; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212307/Gau-6253.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212307/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF66/ #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 6Agua-BF3 CONF66 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 19 14 16 21 18 20 22 1.3772 1.4158 1.3738 1.5185 1.015 1.0334 1.5446 1.4723 1.7612 0.9815 0.9662 0.9628 1.002 0.9599 1.609 0.9591 0.9848 1.7366 0.9589 0.9611 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 12 20 20 16 22 22 109.258 113.1888 107.8599 110.4119 108.6335 107.3488 116.1864 116.7414 111.1299 106.8506 112.9477 106.3722 115.4755 103.8819 106.5871 101.6352 113.009 105.4302 106.6389 104.0057 105.4265 101.5149 103.0361 105.0406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 8 12 16 6 7 8 12 16 13 11 19 19 21 13 11 19 19 21 10 9 1 1 1 10 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.3786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.971 166.7298 172.5568 165.5246 178.1099 180.1526 178.9083 178.488 179.2177 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 12 20 12 20 58.467 -167.2979 -59.8493 74.3858 -179.2516 -45.0166 5.3447 121.9713 140.9897 -102.3837 107.5505 -7.8126 -28.2945 -143.6577 -66.5542 42.3612 174.0794 -77.0051 -52.3091 53.0244 -171.7152 -66.3818 58.3293 -49.635 -52.0297 -159.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 302 A 292 A 456 302 675.0527831386 22 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= 292 RedAO= T EigKep= 2.33D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 41 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00134 0.00176 0.00333 0.00387 0.00698 0.00797 0.01124 0.01231 0.01810 0.01960 0.02217 0.02413 0.02871 0.03178 0.03598 0.03794 0.04025 0.04667 0.05292 0.05346 0.06130 0.06175 0.07122 0.07973 0.08290 0.08748 0.09300 0.10245 0.10880 0.11021 0.12017 0.12504 0.12949 0.14759 0.14895 0.16110 0.16882 0.21447 0.23902 0.26261 0.27345 0.32892 0.37697 0.41808 0.42833 0.46854 0.49564 0.49845 0.50107 0.52033 0.54575 0.55268 0.55355 0.55517 0.55716 0.55885 0.56557 1.16980 4.10304 -5.69336000e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.59523 2.73169 2.61204 2.87030 1.90765 1.93331 2.99873 2.87617 3.43339 1.84976 1.83443 1.82063 1.89109 1.81778 3.10636 1.81736 1.86586 3.28650 1.81604 1.82681 1.83486 1.89696 2.00666 1.88969 1.91465 1.87542 1.87608 1.99366 2.02036 1.94405 1.86030 2.07686 1.87088 2.12676 1.83975 1.87237 1.81420 2.28088 1.86408 1.89219 1.80619 1.80219 1.96895 1.82767 1.74974 3.00698 3.07711 2.77603 2.94243 2.85109 3.12941 3.13753 3.17459 3.12432 3.11263 1.07214 -2.91794 -0.97386 1.31925 -3.03350 -0.74038 0.12438 2.23753 2.41745 -1.75257 2.18936 0.07794 -0.12062 -2.23203 -1.31250 0.56386 2.76486 -1.64196 -1.51954 0.36664 2.53121 -1.86580 0.92805 -0.89320 -1.21490 -3.03614 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00007 -0.00003 0.00001 0.00011 -0.00004 0.00004 0.00001 -0.00000 -0.00000 0.00003 -0.00000 -0.00015 -0.00000 -0.00001 0.00005 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00006 -0.00001 -0.00002 0.00005 0.00001 0.00006 0.00001 -0.00000 -0.00021 -0.00039 -0.00004 -0.00005 0.00002 0.00008 0.00012 0.00002 0.00001 0.00002 -0.00005 0.00010 0.00000 0.00000 -0.00005 -0.00004 -0.00002 0.00003 -0.00008 -0.00007 -0.00002 -0.00008 -0.00004 -0.00007 -0.00003 0.00006 0.00008 0.00010 0.00013 0.00023 0.00019 0.00018 0.00014 -0.00006 -0.00003 -0.00013 -0.00010 -0.00032 -0.00026 -0.00039 -0.00033 0.00020 0.00011 0.00089 0.00079 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00003 -0.00005 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00006 0.00000 -0.00001 0.00007 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00002 0.00001 -0.00000 -0.00005 -0.00001 -0.00007 -0.00008 -0.00003 -0.00002 -0.00016 -0.00005 0.00005 0.00002 -0.00003 -0.00010 0.00003 0.00008 0.00007 0.00003 0.00009 -0.00003 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00007 0.00013 0.00021 0.00013 0.00021 0.00013 0.00021 -0.00020 -0.00024 -0.00010 -0.00015 -0.00029 -0.00015 -0.00041 -0.00027 0.00019 0.00021 0.00027 0.00029 -0.00004 -0.00000 0.00011 0.00015 0.00001 0.00002 0.00025 0.00026 -0.00000 -0.00003 0.00003 -0.00007 -0.00004 0.00002 0.00014 -0.00009 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00000 -0.00002 0.00013 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00005 0.00008 0.00000 -0.00003 0.00000 0.00000 -0.00000 -0.00007 -0.00003 -0.00022 -0.00055 -0.00009 0.00000 0.00003 0.00004 0.00001 0.00005 0.00009 0.00009 -0.00001 0.00019 -0.00002 -0.00005 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00006 0.00019 0.00005 0.00018 0.00005 0.00019 -0.00014 -0.00016 0.00000 -0.00002 -0.00007 0.00004 -0.00023 -0.00013 0.00013 0.00018 0.00014 0.00019 -0.00036 -0.00026 -0.00028 -0.00018 0.00021 0.00012 0.00114 0.00105 2.59523 2.73167 2.61207 2.87023 1.90761 1.93333 2.99887 2.87607 3.43340 1.84977 1.83443 1.82062 1.89110 1.81779 3.10628 1.81736 1.86584 3.28663 1.81605 1.82680 1.83486 1.89697 2.00664 1.88971 1.91465 1.87541 1.87607 1.99371 2.02044 1.94405 1.86027 2.07686 1.87088 2.12676 1.83968 1.87234 1.81398 2.28034 1.86399 1.89219 1.80622 1.80223 1.96896 1.82772 1.74983 3.00707 3.07710 2.77622 2.94241 2.85104 3.12940 3.13752 3.17456 3.12436 3.11263 1.07220 -2.91774 -0.97381 1.31943 -3.03344 -0.74020 0.12423 2.23737 2.41746 -1.75259 2.18929 0.07798 -0.12085 -2.23217 -1.31237 0.56404 2.76500 -1.64178 -1.51990 0.36637 2.53093 -1.86598 0.92826 -0.89307 -1.21376 -3.03509 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001332 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.708166e-09 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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 19 14 16 21 18 20 22 1.3733 1.4455 1.3822 1.5189 1.0095 1.0231 1.5869 1.522 1.8169 0.9789 0.9707 0.9634 1.0007 0.9619 1.6438 0.9617 0.9874 1.7391 0.961 0.9667 0.971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 12 20 20 16 22 22 108.6881 114.9729 108.2712 109.7013 107.4536 107.4915 114.2284 115.7583 111.3857 106.5872 118.9951 107.1935 121.8546 105.4101 107.2791 103.9462 130.6851 106.8041 108.4146 103.487 103.2576 112.8125 104.7177 100.2528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 5 5 17 11 13 5 5 17 11 6 7 8 12 16 6 7 8 12 13 11 19 19 21 13 11 19 19 10 9 1 1 1 10 9 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.2872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.3057 159.0545 168.5887 163.3554 179.3022 179.7674 181.8908 179.0106 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 9 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 12 20 12 61.429 -167.1854 -55.7981 75.5875 -173.8065 -42.4208 7.1262 128.2013 138.5099 -100.415 125.4409 4.4659 -6.9111 -127.8861 -75.2008 32.3068 158.4148 -94.0775 -87.0631 21.0067 145.0275 -106.9027 53.1732 -51.1764 -69.6085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0212554348 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.8478,.3503,.3512;1.9306,-.0043,1.1248;-.3353,.2262,1.1189;.9485,1.6164,-.1726;.7724,-.618,-.8162;.6825,-1.6006,-.5781;.1386,-.3631,-1.5916;-2.0613,2.2698,-1.0793;-1.8851,1.3705,.891;1.7176,-1.947,2.4458;-.7966,.0221,-2.6615;-1.1419,.934,-2.431;.5478,-3.059,-.0874;-.3115,-3.4625,-.2239;-.3721,.1022,-3.5187;.676,-2.9933,.8868;-2.6585,1.8085,.512;-3.3406,1.1354,.4758;-1.5495,2.3996,-1.9066;-.7285,2.8029,-1.6114;.8985,-2.4475,2.5203;.236,-1.7618,2.6468; 0.000000 1.377189 0.000000 1.415848 2.277611 0.000000 1.373847 2.296549 2.291047 0.000000 1.518549 2.342098 2.384228 2.331875 0.000000 2.167172 2.646809 2.693116 3.253296 1.015019 0.000000 2.187704 3.273904 2.814035 2.566655 1.033374 1.689481 0.000000 3.767429 5.095538 3.462293 3.210625 4.054438 4.770671 3.469032 0.000000 2.966679 4.062560 1.939925 3.036662 3.732487 4.192656 3.642035 2.172998 0.000000 3.228240 2.358956 3.270733 4.488326 3.646956 3.214841 4.615436 6.669887 5.138346 0.000000 3.447836 4.666234 3.813913 3.432423 2.505280 3.026755 1.472289 3.025716 3.952671 6.023495 0.000000 3.469872 4.792087 3.708589 3.152109 2.946341 3.631247 2.006714 2.111079 3.432037 6.345080 1.001996 0.000000 3.450453 3.565520 3.609395 4.693300 2.557380 1.544649 3.114150 6.015581 5.147541 3.003680 4.233955 4.928677 0.000000 4.026423 4.336530 3.925595 5.233100 3.101131 2.140165 3.417522 6.054110 5.203587 3.679878 4.280107 4.988999 0.959118 0.000000 4.065167 5.184169 4.639462 3.902975 3.021936 3.557943 2.047238 3.674610 4.831564 6.643894 0.959937 1.570898 4.755348 4.854526 0.000000 3.390604 3.250418 3.382595 4.737721 2.924341 2.021298 3.653658 6.249675 5.059879 2.147158 4.883785 5.453120 0.984783 1.558517 5.485365 0.000000 3.800867 4.972091 2.875630 3.676499 4.407206 4.896157 4.118866 1.761217 0.966236 6.082204 4.090145 3.424378 5.859358 5.816599 4.938257 5.858024 0.000000 4.263158 5.431896 3.204995 4.364435 4.654082 4.978082 4.315600 2.311201 1.531716 6.242367 4.189731 3.650227 5.747142 5.550237 5.082875 5.774767 0.958909 0.000000 3.878662 5.203714 3.918125 3.140086 3.960551 4.769487 3.252902 0.981468 2.999746 6.964899 2.605610 1.609034 6.124081 6.223181 3.043558 6.468327 2.725692 3.237607 0.000000 3.514526 4.736870 3.774762 2.508094 3.819425 4.738115 3.282713 1.530904 3.106703 6.708655 2.973297 2.082191 6.189836 6.430762 3.325529 6.466089 3.036925 3.736283 0.961137 0.000000 3.540553 2.997044 3.261122 4.875402 3.807284 3.219299 4.672239 6.631021 4.998048 0.962804 5.985237 6.333519 2.701296 3.166240 6.677215 1.736593 5.899061 5.914996 7.006038 6.876440 0.000000 3.178891 2.877057 2.571561 4.457469 3.686275 3.259635 4.464279 5.951040 4.170508 1.506636 5.694403 5.911859 3.042337 3.381280 6.469769 2.192684 5.067743 5.089078 6.421724 6.316593 0.961861 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3428,-.4022,.8599;1.499,-.7532,1.5208;.2542,-1.1358,-.3478;-.7895,-.5856,1.6161;.4287,1.0763,.5243;1.218,1.3608,-.0469;-.443,1.533,.2091;-3.1427,-.5028,-.5665;-1.425,-1.707,-1.1334;3.4663,-.9204,.2299;-1.699,2.1389,-.2632;-2.4101,1.4383,-.1766;2.4574,1.666,-.9169;2.2748,1.8845,-1.8327;-1.9828,2.8806,.2762;2.9556,.8165,-.9245;-2.2985,-1.6982,-1.5465;-2.1513,-1.4072,-2.4482;-3.4062,.1985,.0675;-3.1627,-.16,.9254;3.4784,-.8278,-.7284;2.7293,-1.3628,-1.0075; 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0.000000 1.373338 0.000000 1.445549 2.290822 0.000000 1.382233 2.323680 2.312435 0.000000 1.518896 2.345434 2.390345 2.340867 0.000000 2.141161 2.643301 2.631226 3.242598 1.009487 0.000000 2.168942 3.259531 2.804287 2.540259 1.023066 1.678963 0.000000 3.741536 5.048177 3.442694 3.105388 4.094754 4.780367 3.534914 0.000000 2.942339 4.002024 1.856594 3.034984 3.717140 4.089104 3.646407 2.256880 0.000000 3.626968 2.948558 3.278495 4.901040 4.144112 3.664317 5.025033 6.717202 4.871902 0.000000 3.449082 4.681769 3.804266 3.387378 2.543791 3.067295 1.522002 3.070981 3.959796 6.387043 0.000000 3.451125 4.776412 3.697668 3.070839 2.970067 3.648618 2.046349 2.162603 3.476624 6.630708 1.000722 0.000000 3.413095 3.534062 3.474902 4.684877 2.590721 1.586858 3.161593 6.023689 4.951073 3.200939 4.339603 4.996405 0.000000 4.149883 4.430490 4.018942 5.364962 3.227121 2.248071 3.562404 6.275551 5.251222 3.850203 4.477152 5.192065 0.961704 0.000000 4.161391 5.308089 4.693444 3.976110 3.141527 3.668002 2.158972 3.737095 4.878287 7.159018 0.961930 1.579828 4.924128 5.041390 0.000000 3.345381 3.289630 3.150139 4.706046 2.964802 2.079836 3.654592 6.100944 4.691569 2.291746 4.893587 5.409156 0.987372 1.569671 5.584645 0.000000 3.753868 4.882678 2.804489 3.584602 4.428815 4.863381 4.175312 1.816873 0.970740 5.830961 4.153588 3.505074 5.770635 5.991537 5.017189 5.574640 0.000000 4.451978 5.536977 3.316682 4.462734 5.016916 5.300978 4.751605 2.549714 1.550894 6.059327 4.657788 4.095252 5.998445 6.091422 5.536902 5.757071 0.961009 0.000000 3.745284 5.051098 3.814447 2.916783 3.913994 4.712808 3.249935 0.978853 3.024892 7.045270 2.632120 1.643815 6.097274 6.390864 3.114745 6.299712 2.753031 3.508227 0.000000 3.224827 4.425570 3.523866 2.155782 3.632975 4.532140 3.162741 1.527762 3.036135 6.673860 2.950889 2.089377 5.998422 6.430159 3.422787 6.148275 2.966838 3.858125 0.966705 0.000000 3.430212 3.124326 2.822925 4.742014 3.799716 3.242678 4.562955 6.171598 4.297030 0.963434 5.815475 6.073454 2.699738 3.208728 6.630152 1.739143 5.233583 5.373220 6.553824 6.300880 0.000000 2.712100 2.628021 1.912759 3.939577 3.338260 3.005300 4.042603 5.286230 3.379935 1.531763 5.243907 5.374574 2.939978 3.493647 6.102492 2.137410 4.331271 4.544636 5.700248 5.427574 0.970965 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3158,-.1283,.9772;1.4183,-.3453,1.7667;.3461,-1.0607,-.127;-.8981,-.2207,1.6319;.415,1.271,.3948;1.2231,1.4192,-.1917;-.4359,1.6311,-.0444;-3.0498,-.6928,-.5569;-1.1395,-1.8365,-.9258;3.6059,-1.3527,.0656;-1.7269,2.074,-.718;-2.411,1.3729,-.5133;2.5555,1.4565,-1.0528;2.5585,1.7422,-1.9711;-2.1099,2.9234,-.479;2.9076,.5343,-1.0315;-2.0353,-2.0347,-1.2431;-1.9462,-2.3544,-2.1449;-3.2917,.0804,-.0074;-2.9067,-.1265,.8548;3.1009,-1.1683,-.7339;2.1874,-1.4093,-.5098; 1.0813610 0.5827088 0.5338718 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 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= 292 RedAO= T EigKep= 2.19D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 5.00364203e-02 8.62941138e-01 -1.26675546e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.002215051 -0.001331326 -0.002532204 0.005755728 -0.005186267 0.004655218 -0.008214599 -0.001979106 0.003482141 -0.001992448 0.007499559 -0.004882552 -0.000175113 -0.001862286 -0.001971345 0.000160605 0.003791317 -0.000211308 0.002212894 -0.000355942 0.003459431 -0.001138344 0.001085221 0.001294989 0.004520230 -0.003253140 0.002487366 0.003916928 0.003030720 0.000127385 -0.000907907 -0.000937138 -0.000232582 -0.000562681 0.000916324 -0.000838061 0.001706231 -0.000299103 -0.001228734 -0.002528702 -0.002589237 -0.000685693 0.000197444 -0.000305506 -0.003262119 -0.000364811 -0.001081467 0.002437421 -0.000575715 0.003197922 -0.002338040 -0.003043233 -0.002109534 0.001077862 -0.001673807 -0.000845347 -0.001799356 0.003799284 0.002146996 0.001476189 -0.000258864 -0.003043036 -0.001386673 -0.003048171 0.003510378 0.000870667 0.008214599 0.002750450 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.548077915479 -783.548078367954 -0.000000452475 -783.548078369109 -0.000000001155 -783.548078373077 -0.000000003967 -783.548078373347 -0.000000000271 -783.548078373347 0.000000000000 -783.548078373 6 7.811814928220e+02 -3.219642250600e+03 9.747461935811e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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) PT27890.500S Fri Sep 30 02:46:10 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H 0.853531 -0.364741 -0.425509 -0.318679 -0.869034 0.531503 0.550258 0.397002 0.308364 0.267842 -0.731990 0.445652 -0.674933 0.272867 0.287720 0.400355 -0.583654 0.260945 -0.632116 0.266062 -0.506898 0.265455 -0.00000 -24.66752 -24.65573 -24.64861 -19.18293 -19.15635 -19.15233 -19.15202 -19.14364 -19.13182 -6.88001 -1.21667 -1.17482 -1.16965 -1.08322 -1.05069 -1.04285 -1.03568 -1.03352 -1.01664 -0.61095 -0.60520 -0.57129 -0.56503 -0.56311 -0.56128 -0.54632 -0.53462 -0.51940 -0.50823 -0.45867 -0.44888 -0.43758 -0.43287 -0.42204 -0.41565 -0.41253 -0.40179 -0.39641 -0.38571 -0.38318 -0.37717 -0.35535 -0.35185 -0.34490 -0.34024 -0.32594 -0.02032 0.00426 0.01396 0.02826 0.04628 0.06412 0.07444 0.08883 0.09763 0.10309 0.12021 0.12631 0.13484 0.13883 0.14774 0.15381 0.15673 0.16411 0.16722 0.17273 0.17931 0.18445 0.18716 0.19799 0.20168 0.21227 0.22290 0.22545 0.23570 0.23698 0.24459 0.24839 0.26014 0.26696 0.27768 0.28111 0.28626 0.29056 0.29878 0.30392 0.31374 0.32600 0.34146 0.34367 0.35190 0.36713 0.37104 0.37216 0.37887 0.40752 0.42283 0.44651 0.46358 0.46703 0.47330 0.48400 0.49842 0.50148 0.51821 0.52849 0.54364 0.54924 0.55559 0.56568 0.57163 0.58070 0.61418 0.63460 0.64172 0.64770 0.67152 0.76354 0.92520 0.92639 0.94005 0.95235 0.95444 0.95607 0.97340 0.97838 0.99108 1.00049 1.01177 1.02287 1.02551 1.05695 1.06155 1.07833 1.08481 1.09494 1.10848 1.15356 1.20741 1.21834 1.23599 1.26464 1.27465 1.28409 1.29482 1.30724 1.31213 1.32767 1.33883 1.35862 1.37357 1.38094 1.39077 1.40368 1.40552 1.41850 1.43105 1.43553 1.44199 1.45606 1.45943 1.48544 1.50516 1.51569 1.54346 1.54627 1.57952 1.58635 1.59646 1.61419 1.64927 1.67535 1.68693 1.72128 1.73831 1.75494 1.79636 1.80451 1.85206 1.93357 1.95404 1.99155 1.99771 2.01145 2.02854 2.03230 2.06445 2.11691 2.14921 2.24014 2.25451 2.26622 2.28880 2.30026 2.32406 2.34951 2.39484 2.41800 2.45297 2.48630 2.52443 2.56944 2.64702 2.66613 2.67463 2.69567 2.70532 2.76758 2.78182 2.84350 3.07125 3.08263 3.08903 3.09660 3.11615 3.12096 3.14909 3.16383 3.17190 3.20634 3.23048 3.24750 3.27439 3.27925 3.29944 3.30804 3.34363 3.44045 3.62174 3.65096 3.69121 3.70686 3.71162 3.75761 3.78015 3.78848 3.80160 3.81308 3.82300 3.83917 3.86176 3.86933 3.87144 3.88858 3.89435 3.90287 3.91904 3.94151 3.98062 4.07180 4.24088 4.25876 4.37896 4.63012 4.65796 4.94756 4.95872 4.97024 4.98626 5.00353 5.05368 5.32042 5.35090 5.36444 5.37372 5.40182 5.49876 5.59682 5.61432 5.63039 5.64601 5.64759 5.77217 6.29800 6.34430 6.34945 6.37253 6.42036 6.46605 6.56445 6.60346 6.68922 14.53788 49.84310 49.86491 49.87037 49.88738 49.92222 49.93673 66.81704 66.82524 66.84869 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 B F F F O H H H H H O H O H H H O H O H O H 0.826914 -0.318977 -0.426219 -0.327442 -0.808064 0.512607 0.540419 0.370661 0.294783 0.262535 -0.719588 0.424029 -0.666709 0.275522 0.289771 0.398562 -0.606377 0.276465 -0.601368 0.267665 -0.552758 0.287568 -0.00000 3.80090575e-01 5.65213837e-01 -1.36666008e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9661 1.4366 -3.4737 3.8812 -63.5510 -53.1557 -59.5486 -4.3646 -1.0714 0.2646 -4.7992 5.5961 -0.7968 -4.3646 -1.0714 0.2646 46.2297 21.1727 -26.8106 -14.1084 2.9575 4.5209 -4.6577 -5.4995 -10.5097 -22.0044 -1626.5894 -566.7025 -397.1066 -58.4522 31.8502 -77.2818 1.5462 -12.1098 17.3806 -335.9184 -299.0644 -144.6777 -36.2577 14.4933 59.5946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5480784 5.369E-9 5.365E-6 -2.1841591,-2.8189468,5.0031058,1.9863577,-1.5203438,1.126014 C01 [X(B1F3H12O6)] -0.8195338 -1.2470632 -0.323872 0.000011282 -0.000002503 0.000009425 -0.000008329 -0.000000108 -0.000001955 0.000004049 -0.000006001 -0.000000397 -0.000002238 0.000001620 -0.000004746 -0.000002336 -0.000009178 0.000005953 -0.000000131 0.000015686 -0.000000640 -0.000005083 0.000001917 -0.000004455 -0.000000140 0.000003188 -0.000002306 -0.000003369 -0.000001881 -0.000001955 -0.000007416 -0.000008751 -0.000004361 0.000004784 0.000002583 0.000004972 0.000005211 -0.000003890 -0.000003820 0.000003040 -0.000006037 0.000004176 -0.000002665 -0.000000743 0.000001983 0.000001514 0.000001470 -0.000001517 -0.000001207 -0.000003526 -0.000011495 0.000000456 0.000014219 0.000000146 -0.000001624 -0.000006658 0.000000097 -0.000002164 -0.000001342 0.000009162 0.000003679 -0.000000841 -0.000003667 0.000006170 0.000011070 0.000006014 -0.000003484 -0.000000295 -0.000000615 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.925,.3486,.2257;2.0318,.0521,.9828;-.2576,.1213,1.0254;.8982,1.6299,-.292;.876,-.6179,-.945;.7913,-1.5878,-.6782;.22,-.3779,-1.6925;-2.0627,2.2329,-1.008;-1.8286,1.1065,.9336;1.3069,-2.0491,2.9202;-.8107,.0254,-2.7372;-1.1486,.929,-2.4713;.6822,-3.0441,-.0573;-.0101,-3.6575,-.3205;-.5424,.0822,-3.6592;.5988,-2.9083,.9171;-2.5605,1.6768,.6485;-3.3717,1.2604,.9521;-1.4899,2.3842,-1.7872;-.6457,2.6498,-1.3982;.4547,-2.1835,2.4915;.1592,-1.2921,2.245; Gaussian 16 GINC-CIBELES2-300 LAMSABHI Optimization 6Agua-BF3 CONF66 gas EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.925,.3486,.2257;2.0318,.0521,.9828;-.2576,.1213,1.0254;.8982,1.6299,-.292;.876,-.6179,-.945;.7913,-1.5878,-.6782;.22,-.3779,-1.6925;-2.0627,2.2329,-1.008;-1.8286,1.1065,.9336;1.3069,-2.0491,2.9202;-.8107,.0254,-2.7372;-1.1486,.929,-2.4713;.6822,-3.0441,-.0573;-.0101,-3.6575,-.3205;-.5424,.0822,-3.6592;.5988,-2.9083,.9171;-2.5605,1.6768,.6485;-3.3717,1.2604,.9521;-1.4899,2.3842,-1.7872;-.6457,2.6498,-1.3982;.4547,-2.1835,2.4915;.1592,-1.2921,2.245; Optimization 6Agua-BF3 CONF66 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF66/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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 12 13 13 16 17 19 21 2 3 4 5 6 7 13 11 17 19 17 21 12 15 19 14 16 21 18 20 22 1.3733 1.4455 1.3822 1.5189 1.0095 1.0231 1.5869 1.522 1.8169 0.9789 0.9707 0.9634 1.0007 0.9619 1.6438 0.9617 0.9874 1.7391 0.961 0.9667 0.971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 8 8 9 8 8 12 10 10 16 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 9 18 18 12 20 20 16 22 22 108.6881 114.9729 108.2712 109.7013 107.4536 107.4915 114.2284 115.7583 111.3857 106.5872 118.9951 107.1935 121.8546 105.4101 107.2791 103.9462 130.6851 106.8041 108.4146 103.487 103.2576 112.8125 104.7177 100.2528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 5 5 17 11 13 5 5 17 11 13 6 7 8 12 16 6 7 8 12 16 13 11 19 19 21 13 11 19 19 21 10 9 1 1 1 10 9 1 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.2872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.3057 159.0545 168.5887 163.3554 179.3022 179.7674 181.8908 179.0106 178.3408 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 6 6 14 14 9 9 18 18 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 19 19 19 19 21 21 21 21 19 19 19 19 6 7 6 7 6 7 12 15 12 15 14 16 14 16 8 20 8 20 10 22 10 22 12 20 12 20 61.429 -167.1854 -55.7981 75.5875 -173.8065 -42.4208 7.1262 128.2013 138.5099 -100.415 125.4409 4.4659 -6.9111 -127.8861 -75.2008 32.3068 158.4148 -94.0775 -87.0631 21.0067 145.0275 -106.9027 53.1732 -51.1764 -69.6085 -173.9581 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00095 0.00113 0.00239 0.00340 0.00426 0.00515 0.00736 0.00901 0.01115 0.01388 0.01504 0.01545 0.01704 0.01826 0.02038 0.02113 0.02310 0.02487 0.02629 0.02808 0.02991 0.03283 0.03550 0.03929 0.04134 0.05025 0.05287 0.06045 0.06517 0.07344 0.07969 0.08153 0.09267 0.09665 0.10398 0.11807 0.13483 0.13890 0.19011 0.19447 0.23866 0.26564 0.32484 0.35302 0.37409 0.38192 0.41271 0.41760 0.45398 0.48672 0.49634 0.50123 0.52265 0.53601 0.54031 0.54126 0.54435 0.84544 1.71391 Angle between quadratic step and forces= 80.88 degrees. 1 2 0.00048726 0.00000086 0.00000081 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.59523 2.73169 2.61204 2.87030 1.90765 1.93331 2.99873 2.87617 3.43339 1.84976 1.83443 1.82063 1.89109 1.81778 3.10636 1.81736 1.86586 3.28650 1.81604 1.82681 1.83486 1.89696 2.00666 1.88969 1.91465 1.87542 1.87608 1.99366 2.02036 1.94405 1.86030 2.07686 1.87088 2.12676 1.83975 1.87237 1.81420 2.28088 1.86408 1.89219 1.80619 1.80219 1.96895 1.82767 1.74974 3.00698 3.07711 2.77603 2.94243 2.85109 3.12941 3.13753 3.17459 3.12432 3.11263 1.07214 -2.91794 -0.97386 1.31925 -3.03350 -0.74038 0.12438 2.23753 2.41745 -1.75257 2.18936 0.07794 -0.12062 -2.23203 -1.31250 0.56386 2.76486 -1.64196 -1.51954 0.36664 2.53121 -1.86580 0.92805 -0.89320 -1.21490 -3.03614 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00004 -0.00003 0.00003 0.00001 -0.00008 0.00005 0.00035 -0.00023 0.00016 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00008 0.00000 -0.00004 0.00026 0.00002 0.00000 -0.00000 0.00001 0.00002 0.00004 0.00001 -0.00002 -0.00006 0.00009 0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00003 -0.00023 -0.00007 -0.00059 -0.00126 -0.00017 0.00041 0.00005 -0.00020 -0.00000 0.00010 0.00021 0.00014 0.00001 0.00019 -0.00009 -0.00003 0.00004 0.00000 -0.00009 -0.00007 0.00005 0.00013 0.00027 0.00011 0.00025 0.00013 0.00027 -0.00059 -0.00059 -0.00042 -0.00042 -0.00033 -0.00003 -0.00050 -0.00021 0.00033 0.00041 0.00037 0.00045 -0.00054 -0.00033 -0.00032 -0.00010 0.00011 0.00022 0.00232 0.00244 -0.00004 -0.00003 0.00003 0.00001 -0.00008 0.00005 0.00035 -0.00023 0.00016 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00008 0.00000 -0.00004 0.00026 0.00002 0.00000 -0.00000 0.00001 0.00002 0.00004 0.00001 -0.00002 -0.00006 0.00009 0.00002 0.00001 0.00000 -0.00000 0.00001 -0.00003 -0.00023 -0.00007 -0.00059 -0.00126 -0.00018 0.00041 0.00005 -0.00020 -0.00000 0.00010 0.00021 0.00014 0.00001 0.00019 -0.00009 -0.00003 0.00004 0.00000 -0.00009 -0.00007 0.00005 0.00013 0.00027 0.00011 0.00025 0.00013 0.00027 -0.00059 -0.00059 -0.00042 -0.00042 -0.00033 -0.00003 -0.00050 -0.00021 0.00033 0.00041 0.00037 0.00045 -0.00054 -0.00033 -0.00032 -0.00010 0.00011 0.00022 0.00232 0.00244 2.59519 2.73166 2.61207 2.87031 1.90757 1.93336 2.99908 2.87594 3.43356 1.84977 1.83444 1.82060 1.89107 1.81779 3.10644 1.81736 1.86583 3.28677 1.81607 1.82681 1.83485 1.89698 2.00667 1.88973 1.91466 1.87540 1.87602 1.99375 2.02039 1.94406 1.86030 2.07685 1.87089 2.12673 1.83953 1.87231 1.81362 2.27963 1.86391 1.89260 1.80624 1.80199 1.96895 1.82777 1.74995 3.00712 3.07713 2.77621 2.94234 2.85106 3.12945 3.13754 3.17451 3.12426 3.11268 1.07227 -2.91767 -0.97375 1.31950 -3.03336 -0.74011 0.12378 2.23695 2.41703 -1.75299 2.18903 0.07791 -0.12113 -2.23224 -1.31217 0.56427 2.76524 -1.64151 -1.52008 0.36631 2.53089 -1.86591 0.92815 -0.89297 -1.21258 -3.03370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.002211 0.000487 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.007582e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.1879696130 22 22 22 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) -0.0214837891 0.000000 1.373338 0.000000 1.445549 2.290822 0.000000 1.382233 2.323680 2.312435 0.000000 1.518896 2.345434 2.390345 2.340867 0.000000 2.141161 2.643301 2.631226 3.242598 1.009487 0.000000 2.168942 3.259531 2.804287 2.540259 1.023066 1.678963 0.000000 3.741536 5.048177 3.442694 3.105388 4.094754 4.780367 3.534914 0.000000 2.942339 4.002024 1.856594 3.034984 3.717140 4.089104 3.646407 2.256880 0.000000 3.626968 2.948558 3.278495 4.901040 4.144112 3.664317 5.025033 6.717202 4.871902 0.000000 3.449082 4.681769 3.804266 3.387378 2.543791 3.067295 1.522002 3.070981 3.959796 6.387043 0.000000 3.451125 4.776412 3.697668 3.070839 2.970067 3.648618 2.046349 2.162603 3.476624 6.630708 1.000722 0.000000 3.413095 3.534062 3.474902 4.684877 2.590721 1.586858 3.161593 6.023689 4.951073 3.200939 4.339603 4.996405 0.000000 4.149883 4.430490 4.018942 5.364962 3.227121 2.248071 3.562404 6.275551 5.251222 3.850203 4.477152 5.192065 0.961704 0.000000 4.161391 5.308089 4.693444 3.976110 3.141527 3.668002 2.158972 3.737095 4.878287 7.159018 0.961930 1.579828 4.924128 5.041390 0.000000 3.345381 3.289630 3.150139 4.706046 2.964802 2.079836 3.654592 6.100944 4.691569 2.291746 4.893587 5.409156 0.987372 1.569671 5.584645 0.000000 3.753868 4.882678 2.804489 3.584602 4.428815 4.863381 4.175312 1.816873 0.970740 5.830961 4.153588 3.505074 5.770635 5.991537 5.017189 5.574640 0.000000 4.451978 5.536977 3.316682 4.462734 5.016916 5.300978 4.751605 2.549714 1.550894 6.059327 4.657788 4.095252 5.998445 6.091422 5.536902 5.757071 0.961009 0.000000 3.745284 5.051098 3.814447 2.916783 3.913994 4.712808 3.249935 0.978853 3.024892 7.045270 2.632120 1.643815 6.097274 6.390864 3.114745 6.299712 2.753031 3.508227 0.000000 3.224827 4.425570 3.523866 2.155782 3.632975 4.532140 3.162741 1.527762 3.036135 6.673860 2.950889 2.089377 5.998422 6.430159 3.422787 6.148275 2.966838 3.858125 0.966705 0.000000 3.430212 3.124326 2.822925 4.742014 3.799716 3.242678 4.562955 6.171598 4.297030 0.963434 5.815475 6.073454 2.699738 3.208728 6.630152 1.739143 5.233583 5.373220 6.553824 6.300880 0.000000 2.712100 2.628021 1.912759 3.939577 3.338260 3.005300 4.042603 5.286230 3.379935 1.531763 5.243907 5.374574 2.939978 3.493647 6.102492 2.137410 4.331271 4.544636 5.700248 5.427574 0.970965 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3158,-.1283,.9772;1.4183,-.3453,1.7667;.3461,-1.0607,-.127;-.8981,-.2207,1.6319;.415,1.271,.3948;1.2231,1.4192,-.1917;-.4359,1.6311,-.0444;-3.0498,-.6928,-.5569;-1.1395,-1.8365,-.9258;3.6059,-1.3527,.0656;-1.7269,2.074,-.718;-2.411,1.3729,-.5133;2.5555,1.4565,-1.0528;2.5585,1.7422,-1.9711;-2.1099,2.9234,-.479;2.9076,.5343,-1.0315;-2.0353,-2.0347,-1.2431;-1.9462,-2.3544,-2.1449;-3.2917,.0804,-.0074;-2.9067,-.1265,.8548;3.1009,-1.1683,-.7339;2.1874,-1.4093,-.5098; 1.0813610 0.5827088 0.5338718 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= 292 RedAO= T EigKep= 2.19D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548078373357 -783.548078373 1 7.811814971174e+02 -3.219642264607e+03 9.747462032929e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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. 6851 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=928920978. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.64D-14 1.45D-09 XBig12= 3.09D+01 1.03D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 2.34D+00 1.95D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 3.95D-02 1.72D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.45D-04 1.09D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.17D-07 3.43D-05. 45 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 2.33D-10 1.66D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.78D-13 3.76D-08. 1 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.21D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 381 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.834 -1.430 66.135 -0.693 -1.095 60.293 80.192 -1.454 76.157 0.136 -0.814 75.472 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT6119.500S Fri Sep 30 02:59:26 2022 -24.66752 -24.65573 -24.64861 -19.18293 -19.15635 -19.15233 -19.15202 -19.14364 -19.13182 -6.88001 -1.21667 -1.17482 -1.16965 -1.08322 -1.05069 -1.04285 -1.03568 -1.03352 -1.01664 -0.61095 -0.60520 -0.57129 -0.56503 -0.56311 -0.56128 -0.54632 -0.53462 -0.51940 -0.50823 -0.45867 -0.44888 -0.43758 -0.43287 -0.42204 -0.41565 -0.41253 -0.40179 -0.39641 -0.38571 -0.38318 -0.37717 -0.35535 -0.35185 -0.34490 -0.34024 -0.32594 -0.02032 0.00426 0.01396 0.02826 0.04628 0.06412 0.07444 0.08883 0.09763 0.10309 0.12021 0.12631 0.13484 0.13883 0.14774 0.15381 0.15673 0.16411 0.16722 0.17273 0.17931 0.18445 0.18716 0.19799 0.20168 0.21227 0.22290 0.22545 0.23570 0.23698 0.24459 0.24839 0.26014 0.26696 0.27768 0.28111 0.28626 0.29056 0.29878 0.30392 0.31374 0.32600 0.34146 0.34367 0.35190 0.36713 0.37104 0.37216 0.37887 0.40752 0.42283 0.44651 0.46358 0.46703 0.47330 0.48400 0.49842 0.50148 0.51821 0.52849 0.54364 0.54924 0.55559 0.56568 0.57163 0.58070 0.61418 0.63460 0.64172 0.64770 0.67152 0.76354 0.92520 0.92639 0.94005 0.95235 0.95444 0.95607 0.97340 0.97838 0.99108 1.00049 1.01177 1.02287 1.02551 1.05695 1.06155 1.07833 1.08481 1.09494 1.10848 1.15356 1.20741 1.21834 1.23599 1.26464 1.27465 1.28409 1.29482 1.30724 1.31213 1.32767 1.33883 1.35862 1.37357 1.38094 1.39077 1.40368 1.40552 1.41850 1.43105 1.43553 1.44199 1.45606 1.45943 1.48544 1.50516 1.51569 1.54346 1.54627 1.57952 1.58635 1.59646 1.61419 1.64927 1.67535 1.68693 1.72128 1.73831 1.75494 1.79636 1.80451 1.85206 1.93357 1.95404 1.99155 1.99771 2.01145 2.02854 2.03230 2.06445 2.11691 2.14921 2.24014 2.25451 2.26622 2.28880 2.30026 2.32406 2.34951 2.39484 2.41800 2.45297 2.48630 2.52443 2.56944 2.64702 2.66613 2.67463 2.69567 2.70532 2.76758 2.78182 2.84350 3.07125 3.08263 3.08903 3.09660 3.11615 3.12096 3.14909 3.16383 3.17190 3.20634 3.23048 3.24750 3.27439 3.27925 3.29944 3.30804 3.34363 3.44045 3.62174 3.65096 3.69121 3.70686 3.71162 3.75761 3.78015 3.78848 3.80160 3.81308 3.82300 3.83917 3.86176 3.86933 3.87144 3.88858 3.89435 3.90287 3.91904 3.94151 3.98062 4.07180 4.24088 4.25876 4.37896 4.63012 4.65796 4.94756 4.95872 4.97024 4.98626 5.00353 5.05368 5.32042 5.35090 5.36444 5.37372 5.40182 5.49876 5.59682 5.61432 5.63039 5.64601 5.64759 5.77217 6.29800 6.34430 6.34945 6.37253 6.42036 6.46605 6.56445 6.60346 6.68922 14.53788 49.84310 49.86491 49.87037 49.88738 49.92222 49.93673 66.81704 66.82524 66.84868 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 B F F F O H H H H H O H O H H H O H O H O H 0.826914 -0.318977 -0.426219 -0.327442 -0.808064 0.512607 0.540419 0.370662 0.294783 0.262535 -0.719588 0.424029 -0.666709 0.275522 0.289771 0.398562 -0.606377 0.276465 -0.601368 0.267665 -0.552758 0.287568 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 0.826914 -0.318977 -0.426219 -0.327442 0.244961 -0.005788 0.007375 -0.035129 0.036959 -0.002655 0.00000 3.80090563e-01 5.65213790e-01 -1.36666017e+00 7.18339069e+01 -1.42980061e+00 6.61345295e+01 -6.92813544e-01 -1.09486909e+00 6.02930734e+01 -0.0011 -0.0005 -0.0003 2.1341 2.6530 5.5340 29.1731 34.0260 49.9692 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1707 34.0253 49.9689 55.7471 70.3248 86.3960 101.4360 109.9529 142.7460 154.2183 169.1710 220.3529 223.4160 234.7857 257.2797 268.3721 291.7802 308.9418 321.4380 324.9580 355.1008 371.7904 406.8019 435.4442 486.0778 491.5845 504.5866 510.5852 527.3373 561.6477 595.1909 633.9810 730.5624 816.9397 864.1078 891.4375 921.0696 1014.2409 1034.0541 1131.3393 1152.7046 1373.5143 1630.3756 1642.8117 1654.2703 1667.7211 1708.1809 1763.1887 2718.6264 2982.3062 3147.5299 3389.2188 3563.7887 3704.3792 3720.6667 3810.6886 3868.7228 3876.6051 3882.2351 3900.0292 5.2313 6.1545 4.5037 6.5841 5.2317 7.3383 7.2941 6.3740 3.6990 1.2045 7.0364 4.1477 1.3773 5.9260 5.7796 4.1998 1.2552 2.2606 2.2420 1.0996 2.0844 1.4613 4.5561 1.1468 3.6255 2.1391 1.5529 4.7065 1.1126 1.4871 1.1342 1.1313 12.3001 1.0877 1.1049 5.1666 1.1062 2.4896 1.2731 1.7168 2.1868 1.2864 1.0799 1.0844 1.0712 1.0760 1.0727 1.0629 1.0975 1.0665 1.0678 1.0639 1.0607 1.0552 1.0540 1.0667 1.0724 1.0660 1.0673 1.0735 0.0026 0.0042 0.0066 0.0121 0.0152 0.0323 0.0442 0.0454 0.0444 0.0169 0.1186 0.1187 0.0405 0.1925 0.2254 0.1782 0.0630 0.1271 0.1365 0.0684 0.1549 0.1190 0.4442 0.1281 0.5047 0.3046 0.2329 0.7229 0.1823 0.2764 0.2367 0.2679 3.8679 0.4277 0.4861 2.4190 0.5529 1.5089 0.8021 1.2947 1.7120 1.4299 1.6913 1.7242 1.7272 1.7632 1.8442 1.9469 4.7790 5.5890 6.2326 7.2005 7.9375 8.5311 8.5967 9.1266 9.4569 9.4389 9.4772 9.6206 0.1505 2.7886 6.8615 1.2510 3.9168 1.0819 0.2444 13.1736 9.1884 123.6302 22.5865 21.8118 58.3917 14.8021 32.7991 8.7133 101.3797 55.1832 35.0833 69.2880 77.1261 21.5501 109.3186 163.3828 8.3316 1.4300 1.2084 35.3275 56.2589 220.4112 134.1071 236.4175 11.5461 211.2893 13.4970 282.9443 165.2039 111.6300 247.8253 409.9660 244.9208 104.3453 42.3069 103.4828 7.2366 56.7023 85.6158 70.1576 2584.3745 1279.4000 1179.0842 820.2549 510.4353 492.3149 109.6767 133.7552 116.3331 74.2883 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.925,.3486,.2257;2.0318,.0521,.9828;-.2576,.1213,1.0254;.8982,1.6299,-.292;.876,-.6179,-.945;.7913,-1.5878,-.6782;.22,-.3779,-1.6925;-2.0627,2.2329,-1.008;-1.8286,1.1065,.9336;1.3069,-2.0491,2.9202;-.8107,.0254,-2.7372;-1.1486,.929,-2.4713;.6822,-3.0441,-.0573;-.0101,-3.6575,-.3205;-.5424,.0822,-3.6592;.5988,-2.9083,.9171;-2.5605,1.6768,.6485;-3.3717,1.2604,.9521;-1.4899,2.3842,-1.7872;-.6457,2.6498,-1.3982;.4547,-2.1835,2.4915;.1592,-1.2921,2.245; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF66 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.1879696130 22 22 22 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) -0.0214837891 0.000000 1.373338 0.000000 1.445549 2.290822 0.000000 1.382233 2.323680 2.312435 0.000000 1.518896 2.345434 2.390345 2.340867 0.000000 2.141161 2.643301 2.631226 3.242598 1.009487 0.000000 2.168942 3.259531 2.804287 2.540259 1.023066 1.678963 0.000000 3.741536 5.048177 3.442694 3.105388 4.094754 4.780367 3.534914 0.000000 2.942339 4.002024 1.856594 3.034984 3.717140 4.089104 3.646407 2.256880 0.000000 3.626968 2.948558 3.278495 4.901040 4.144112 3.664317 5.025033 6.717202 4.871902 0.000000 3.449082 4.681769 3.804266 3.387378 2.543791 3.067295 1.522002 3.070981 3.959796 6.387043 0.000000 3.451125 4.776412 3.697668 3.070839 2.970067 3.648618 2.046349 2.162603 3.476624 6.630708 1.000722 0.000000 3.413095 3.534062 3.474902 4.684877 2.590721 1.586858 3.161593 6.023689 4.951073 3.200939 4.339603 4.996405 0.000000 4.149883 4.430490 4.018942 5.364962 3.227121 2.248071 3.562404 6.275551 5.251222 3.850203 4.477152 5.192065 0.961704 0.000000 4.161391 5.308089 4.693444 3.976110 3.141527 3.668002 2.158972 3.737095 4.878287 7.159018 0.961930 1.579828 4.924128 5.041390 0.000000 3.345381 3.289630 3.150139 4.706046 2.964802 2.079836 3.654592 6.100944 4.691569 2.291746 4.893587 5.409156 0.987372 1.569671 5.584645 0.000000 3.753868 4.882678 2.804489 3.584602 4.428815 4.863381 4.175312 1.816873 0.970740 5.830961 4.153588 3.505074 5.770635 5.991537 5.017189 5.574640 0.000000 4.451978 5.536977 3.316682 4.462734 5.016916 5.300978 4.751605 2.549714 1.550894 6.059327 4.657788 4.095252 5.998445 6.091422 5.536902 5.757071 0.961009 0.000000 3.745284 5.051098 3.814447 2.916783 3.913994 4.712808 3.249935 0.978853 3.024892 7.045270 2.632120 1.643815 6.097274 6.390864 3.114745 6.299712 2.753031 3.508227 0.000000 3.224827 4.425570 3.523866 2.155782 3.632975 4.532140 3.162741 1.527762 3.036135 6.673860 2.950889 2.089377 5.998422 6.430159 3.422787 6.148275 2.966838 3.858125 0.966705 0.000000 3.430212 3.124326 2.822925 4.742014 3.799716 3.242678 4.562955 6.171598 4.297030 0.963434 5.815475 6.073454 2.699738 3.208728 6.630152 1.739143 5.233583 5.373220 6.553824 6.300880 0.000000 2.712100 2.628021 1.912759 3.939577 3.338260 3.005300 4.042603 5.286230 3.379935 1.531763 5.243907 5.374574 2.939978 3.493647 6.102492 2.137410 4.331271 4.544636 5.700248 5.427574 0.970965 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3158,-.1283,.9772;1.4183,-.3453,1.7667;.3461,-1.0607,-.127;-.8981,-.2207,1.6319;.415,1.271,.3948;1.2231,1.4192,-.1917;-.4359,1.6311,-.0444;-3.0498,-.6928,-.5569;-1.1395,-1.8365,-.9258;3.6059,-1.3527,.0656;-1.7269,2.074,-.718;-2.411,1.3729,-.5133;2.5555,1.4565,-1.0528;2.5585,1.7422,-1.9711;-2.1099,2.9234,-.479;2.9076,.5343,-1.0315;-2.0353,-2.0347,-1.2431;-1.9462,-2.3544,-2.1449;-3.2917,.0804,-.0074;-2.9067,-.1265,.8548;3.1009,-1.1683,-.7339;2.1874,-1.4093,-.5098; 1.0813610 0.5827088 0.5338718 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= 292 RedAO= T EigKep= 2.19D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548078373337 -783.548078373 1 7.811814909519e+02 -3.219642262542e+03 9.747462073928e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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. PT75.600S Fri Sep 30 02:59:36 2022 -24.66753 -24.65573 -24.64861 -19.18293 -19.15635 -19.15233 -19.15202 -19.14364 -19.13182 -6.88001 -1.21667 -1.17482 -1.16965 -1.08322 -1.05069 -1.04285 -1.03568 -1.03352 -1.01664 -0.61095 -0.60520 -0.57129 -0.56503 -0.56311 -0.56128 -0.54632 -0.53462 -0.51940 -0.50823 -0.45867 -0.44888 -0.43758 -0.43287 -0.42204 -0.41565 -0.41253 -0.40179 -0.39641 -0.38571 -0.38318 -0.37717 -0.35535 -0.35185 -0.34490 -0.34024 -0.32594 -0.02032 0.00426 0.01396 0.02826 0.04628 0.06412 0.07444 0.08883 0.09763 0.10309 0.12021 0.12631 0.13484 0.13883 0.14774 0.15381 0.15673 0.16411 0.16722 0.17273 0.17931 0.18445 0.18716 0.19799 0.20168 0.21227 0.22290 0.22545 0.23570 0.23698 0.24459 0.24839 0.26014 0.26696 0.27768 0.28111 0.28626 0.29056 0.29878 0.30392 0.31374 0.32600 0.34146 0.34367 0.35190 0.36713 0.37104 0.37216 0.37887 0.40752 0.42283 0.44651 0.46358 0.46703 0.47330 0.48400 0.49842 0.50148 0.51821 0.52849 0.54364 0.54924 0.55559 0.56568 0.57163 0.58070 0.61418 0.63460 0.64172 0.64770 0.67152 0.76354 0.92520 0.92639 0.94005 0.95235 0.95444 0.95607 0.97340 0.97838 0.99108 1.00049 1.01177 1.02287 1.02551 1.05695 1.06155 1.07833 1.08481 1.09494 1.10848 1.15356 1.20741 1.21834 1.23599 1.26464 1.27465 1.28409 1.29482 1.30724 1.31213 1.32767 1.33883 1.35862 1.37357 1.38094 1.39077 1.40368 1.40552 1.41850 1.43105 1.43553 1.44199 1.45606 1.45943 1.48544 1.50516 1.51569 1.54346 1.54627 1.57952 1.58635 1.59646 1.61419 1.64927 1.67535 1.68693 1.72128 1.73831 1.75494 1.79636 1.80451 1.85206 1.93357 1.95404 1.99155 1.99771 2.01145 2.02854 2.03230 2.06445 2.11691 2.14921 2.24014 2.25451 2.26622 2.28880 2.30026 2.32406 2.34951 2.39484 2.41800 2.45297 2.48630 2.52443 2.56944 2.64702 2.66613 2.67463 2.69567 2.70532 2.76758 2.78182 2.84350 3.07125 3.08263 3.08903 3.09660 3.11615 3.12096 3.14909 3.16383 3.17190 3.20634 3.23048 3.24750 3.27439 3.27925 3.29944 3.30804 3.34363 3.44045 3.62174 3.65096 3.69121 3.70686 3.71162 3.75761 3.78015 3.78848 3.80160 3.81308 3.82300 3.83917 3.86176 3.86933 3.87144 3.88858 3.89435 3.90287 3.91904 3.94151 3.98062 4.07180 4.24088 4.25876 4.37896 4.63012 4.65796 4.94756 4.95872 4.97024 4.98626 5.00353 5.05368 5.32042 5.35090 5.36444 5.37372 5.40182 5.49876 5.59682 5.61432 5.63039 5.64601 5.64759 5.77217 6.29800 6.34430 6.34945 6.37253 6.42036 6.46605 6.56445 6.60346 6.68922 14.53788 49.84310 49.86491 49.87037 49.88738 49.92222 49.93673 66.81704 66.82524 66.84869 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 B F F F O H H H H H O H O H H H O H O H O H 0.826914 -0.318977 -0.426219 -0.327442 -0.808064 0.512607 0.540419 0.370661 0.294783 0.262535 -0.719588 0.424029 -0.666709 0.275522 0.289771 0.398562 -0.606377 0.276465 -0.601368 0.267665 -0.552758 0.287568 -0.00000 0.9661 1.4366 -3.4737 3.8812 -63.5510 -53.1557 -59.5486 -4.3646 -1.0714 0.2646 -4.7992 5.5961 -0.7968 -4.3646 -1.0714 0.2646 46.2297 21.1727 -26.8106 -14.1084 2.9575 4.5209 -4.6577 -5.4995 -10.5097 -22.0044 -1626.5894 -566.7025 -397.1066 -58.4522 31.8502 -77.2818 1.5462 -12.1098 17.3806 -335.9184 -299.0644 -144.6777 -36.2577 14.4933 59.5946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-300 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF66 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5480784 RMSD=1.626e-09 Dipole=-0.8195336,-1.2470631,-0.323872 Quadrupole=-2.1841597,-2.8189462,5.0031058,1.9863571,-1.5203435,1.1260135 PG=C01 [X(B1F3H12O6)] 0 0.924964931 0.3485925941 0.2257394255 0 2.0317665293 0.0521324544 0.9828122928 0 -0.2576164686 0.1212709331 1.0253882971 0 0.8981916951 1.6299373284 -0.2919537052 0 0.8760000642 -0.617892893 -0.944966681 0 0.7913098223 -1.5878011434 -0.6781895467 0 0.2199996332 -0.3779348758 -1.6924607352 0 -2.0627424862 2.2328650859 -1.0080400019 0 -1.8285571942 1.1064917794 0.9335958687 0 1.3069197727 -2.0490605157 2.9202278143 0 -0.8106725993 0.0253525163 -2.7372395165 0 -1.1485893679 0.9289626095 -2.4712599735 0 0.6822275094 -3.0440729684 -0.0573084904 0 -0.0100821497 -3.6575044978 -0.3205246232 0 -0.5423738667 0.0821764312 -3.6592461956 0 0.5988237448 -2.9082775875 0.9171184126 0 -2.5605343463 1.6767958671 0.6484676265 0 -3.3716868592 1.2603781521 0.952056227 0 -1.4898922069 2.3841968386 -1.7872026177 0 -0.6456923946 2.6497575836 -1.3982010354 0 0.4546923826 -2.1835321141 2.491472154 0 0.1591846863 -1.2920844241 2.2449586187 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.925,.3486,.2257;2.0318,.0521,.9828;-.2576,.1213,1.0254;.8982,1.6299,-.292;.876,-.6179,-.945;.7913,-1.5878,-.6782;.22,-.3779,-1.6925;-2.0627,2.2329,-1.008;-1.8286,1.1065,.9336;1.3069,-2.0491,2.9202;-.8107,.0254,-2.7372;-1.1486,.929,-2.4713;.6822,-3.0441,-.0573;-.0101,-3.6575,-.3205;-.5424,.0822,-3.6592;.5988,-2.9083,.9171;-2.5605,1.6768,.6485;-3.3717,1.2604,.9521;-1.4899,2.3842,-1.7872;-.6457,2.6498,-1.3982;.4547,-2.1835,2.4915;.1592,-1.2921,2.245; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF66 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 680.1879696130 22 22 22 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) -0.0214837891 0.000000 1.373338 0.000000 1.445549 2.290822 0.000000 1.382233 2.323680 2.312435 0.000000 1.518896 2.345434 2.390345 2.340867 0.000000 2.141161 2.643301 2.631226 3.242598 1.009487 0.000000 2.168942 3.259531 2.804287 2.540259 1.023066 1.678963 0.000000 3.741536 5.048177 3.442694 3.105388 4.094754 4.780367 3.534914 0.000000 2.942339 4.002024 1.856594 3.034984 3.717140 4.089104 3.646407 2.256880 0.000000 3.626968 2.948558 3.278495 4.901040 4.144112 3.664317 5.025033 6.717202 4.871902 0.000000 3.449082 4.681769 3.804266 3.387378 2.543791 3.067295 1.522002 3.070981 3.959796 6.387043 0.000000 3.451125 4.776412 3.697668 3.070839 2.970067 3.648618 2.046349 2.162603 3.476624 6.630708 1.000722 0.000000 3.413095 3.534062 3.474902 4.684877 2.590721 1.586858 3.161593 6.023689 4.951073 3.200939 4.339603 4.996405 0.000000 4.149883 4.430490 4.018942 5.364962 3.227121 2.248071 3.562404 6.275551 5.251222 3.850203 4.477152 5.192065 0.961704 0.000000 4.161391 5.308089 4.693444 3.976110 3.141527 3.668002 2.158972 3.737095 4.878287 7.159018 0.961930 1.579828 4.924128 5.041390 0.000000 3.345381 3.289630 3.150139 4.706046 2.964802 2.079836 3.654592 6.100944 4.691569 2.291746 4.893587 5.409156 0.987372 1.569671 5.584645 0.000000 3.753868 4.882678 2.804489 3.584602 4.428815 4.863381 4.175312 1.816873 0.970740 5.830961 4.153588 3.505074 5.770635 5.991537 5.017189 5.574640 0.000000 4.451978 5.536977 3.316682 4.462734 5.016916 5.300978 4.751605 2.549714 1.550894 6.059327 4.657788 4.095252 5.998445 6.091422 5.536902 5.757071 0.961009 0.000000 3.745284 5.051098 3.814447 2.916783 3.913994 4.712808 3.249935 0.978853 3.024892 7.045270 2.632120 1.643815 6.097274 6.390864 3.114745 6.299712 2.753031 3.508227 0.000000 3.224827 4.425570 3.523866 2.155782 3.632975 4.532140 3.162741 1.527762 3.036135 6.673860 2.950889 2.089377 5.998422 6.430159 3.422787 6.148275 2.966838 3.858125 0.966705 0.000000 3.430212 3.124326 2.822925 4.742014 3.799716 3.242678 4.562955 6.171598 4.297030 0.963434 5.815475 6.073454 2.699738 3.208728 6.630152 1.739143 5.233583 5.373220 6.553824 6.300880 0.000000 2.712100 2.628021 1.912759 3.939577 3.338260 3.005300 4.042603 5.286230 3.379935 1.531763 5.243907 5.374574 2.939978 3.493647 6.102492 2.137410 4.331271 4.544636 5.700248 5.427574 0.970965 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3158,-.1283,.9772;1.4183,-.3453,1.7667;.3461,-1.0607,-.127;-.8981,-.2207,1.6319;.415,1.271,.3948;1.2231,1.4192,-.1917;-.4359,1.6311,-.0444;-3.0498,-.6928,-.5569;-1.1395,-1.8365,-.9258;3.6059,-1.3527,.0656;-1.7269,2.074,-.718;-2.411,1.3729,-.5133;2.5555,1.4565,-1.0528;2.5585,1.7422,-1.9711;-2.1099,2.9234,-.479;2.9076,.5343,-1.0315;-2.0353,-2.0347,-1.2431;-1.9462,-2.3544,-2.1449;-3.2917,.0804,-.0074;-2.9067,-.1265,.8548;3.1009,-1.1683,-.7339;2.1874,-1.4093,-.5098; 1.0813610 0.5827088 0.5338718 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= 292 RedAO= T EigKep= 2.19D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 302 302 302 302 302 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.548078373337 -783.548078373 1 7.811814909519e+02 -3.219642262542e+03 9.747462073928e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415389210 LenY= 1415297565 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 7.5506 164.20 0.0210 0.000 45 47 -0.11652 46 47 0.64955 46 48 0.19244 46 49 0.10568 -783.270598289 2 Singlet-A 7.8443 158.06 0.0548 0.000 45 47 0.61711 45 48 0.15351 45 49 0.18213 46 47 0.13547 46 49 -0.12144 3 Singlet-A 7.9030 156.88 0.0708 0.000 44 47 0.65236 44 48 -0.22918 4 Singlet-A 8.0764 153.51 0.0679 0.000 42 47 0.30482 42 48 -0.16549 43 47 0.57862 43 49 -0.10295 5 Singlet-A 8.1920 151.35 0.0237 0.000 42 47 0.55654 42 49 -0.10178 43 47 -0.29107 43 48 -0.23865 6 Singlet-A 8.2999 149.38 0.0110 0.000 46 47 -0.22528 46 48 0.64871 7 Singlet-A 8.4705 146.37 0.0108 0.000 45 47 0.23538 45 48 -0.12836 45 49 -0.11125 46 49 0.60653 46 50 0.14435 8 Singlet-A 8.6998 142.51 0.0100 0.000 45 47 -0.19651 45 48 0.48006 45 49 0.35471 46 49 0.26135 9 Singlet-A 8.7264 142.08 0.0063 0.000 44 47 0.24542 44 48 0.60291 44 50 0.17574 10 Singlet-A 8.7772 141.26 0.0038 0.000 41 47 0.34439 42 47 -0.19037 43 47 0.10564 43 48 -0.29007 45 48 0.30412 45 49 -0.29895 45 50 -0.10210 11 Singlet-A 8.8506 140.09 0.0013 0.000 39 47 -0.15865 41 47 0.34991 42 47 -0.11598 43 48 -0.23795 45 48 -0.32424 45 49 0.34068 45 50 0.10058 12 Singlet-A 8.8985 139.33 0.0215 0.000 41 47 0.35788 42 48 -0.32315 42 50 0.10780 43 47 -0.20358 43 48 0.33200 43 49 -0.18469 44 49 -0.10441 13 Singlet-A 9.0050 137.68 0.0038 0.000 41 47 0.28901 42 47 0.13373 42 48 0.22428 43 48 0.17315 44 48 0.15009 44 49 0.39366 44 50 -0.19746 46 50 0.19454 14 Singlet-A 9.0231 137.41 0.0013 0.000 40 47 0.12212 44 49 -0.12171 45 49 0.13031 46 50 0.59202 46 51 0.17600 15 Singlet-A 9.0831 136.50 0.0038 0.000 40 47 -0.20706 42 48 0.43860 43 48 0.27092 44 49 -0.39729 16 Singlet-A 9.0953 136.32 0.0067 0.000 39 47 -0.15147 40 47 0.63181 42 48 0.14483 44 49 -0.13251 17 Singlet-A 9.1362 135.71 0.0185 0.000 39 47 0.62682 39 48 0.11655 40 47 0.13171 41 48 0.10441 45 49 0.11019 18 Singlet-A 9.1959 134.83 0.0075 0.000 42 48 -0.12934 42 49 0.25019 42 50 -0.16548 43 49 0.53558 43 50 -0.15991 44 49 -0.14233 19 Singlet-A 9.2818 133.58 0.0004 0.000 42 48 0.14993 42 49 0.53239 43 48 -0.17895 43 49 -0.30683 43 50 -0.12634 43 51 0.10270 20 Singlet-A 9.3489 132.62 0.0006 0.000 45 50 0.36782 45 51 0.14570 46 49 0.11098 46 50 -0.14141 46 51 0.51362 PT5375.600S Fri Sep 30 03:10:48 2022 -24.66753 -24.65573 -24.64861 -19.18293 -19.15635 -19.15233 -19.15202 -19.14364 -19.13182 -6.88001 -1.21667 -1.17482 -1.16965 -1.08322 -1.05069 -1.04285 -1.03568 -1.03352 -1.01664 -0.61095 -0.60520 -0.57129 -0.56503 -0.56311 -0.56128 -0.54632 -0.53462 -0.51940 -0.50823 -0.45867 -0.44888 -0.43758 -0.43287 -0.42204 -0.41565 -0.41253 -0.40179 -0.39641 -0.38571 -0.38318 -0.37717 -0.35535 -0.35185 -0.34490 -0.34024 -0.32594 -0.02032 0.00426 0.01396 0.02826 0.04628 0.06412 0.07444 0.08883 0.09763 0.10309 0.12021 0.12631 0.13484 0.13883 0.14774 0.15381 0.15673 0.16411 0.16722 0.17273 0.17931 0.18445 0.18716 0.19799 0.20168 0.21227 0.22290 0.22545 0.23570 0.23698 0.24459 0.24839 0.26014 0.26696 0.27768 0.28111 0.28626 0.29056 0.29878 0.30392 0.31374 0.32600 0.34146 0.34367 0.35190 0.36713 0.37104 0.37216 0.37887 0.40752 0.42283 0.44651 0.46358 0.46703 0.47330 0.48400 0.49842 0.50148 0.51821 0.52849 0.54364 0.54924 0.55559 0.56568 0.57163 0.58070 0.61418 0.63460 0.64172 0.64770 0.67152 0.76354 0.92520 0.92639 0.94005 0.95235 0.95444 0.95607 0.97340 0.97838 0.99108 1.00049 1.01177 1.02287 1.02551 1.05695 1.06155 1.07833 1.08481 1.09494 1.10848 1.15356 1.20741 1.21834 1.23599 1.26464 1.27465 1.28409 1.29482 1.30724 1.31213 1.32767 1.33883 1.35862 1.37357 1.38094 1.39077 1.40368 1.40552 1.41850 1.43105 1.43553 1.44199 1.45606 1.45943 1.48544 1.50516 1.51569 1.54346 1.54627 1.57952 1.58635 1.59646 1.61419 1.64927 1.67535 1.68693 1.72128 1.73831 1.75494 1.79636 1.80451 1.85206 1.93357 1.95404 1.99155 1.99771 2.01145 2.02854 2.03230 2.06445 2.11691 2.14921 2.24014 2.25451 2.26622 2.28880 2.30026 2.32406 2.34951 2.39484 2.41800 2.45297 2.48630 2.52443 2.56944 2.64702 2.66613 2.67463 2.69567 2.70532 2.76758 2.78182 2.84350 3.07125 3.08263 3.08903 3.09660 3.11615 3.12096 3.14909 3.16383 3.17190 3.20634 3.23048 3.24750 3.27439 3.27925 3.29944 3.30804 3.34363 3.44045 3.62174 3.65096 3.69121 3.70686 3.71162 3.75761 3.78015 3.78848 3.80160 3.81308 3.82300 3.83917 3.86176 3.86933 3.87144 3.88858 3.89435 3.90287 3.91904 3.94151 3.98062 4.07180 4.24088 4.25876 4.37896 4.63012 4.65796 4.94756 4.95872 4.97024 4.98626 5.00353 5.05368 5.32042 5.35090 5.36444 5.37372 5.40182 5.49876 5.59682 5.61432 5.63039 5.64601 5.64759 5.77217 6.29800 6.34430 6.34945 6.37253 6.42036 6.46605 6.56445 6.60346 6.68922 14.53788 49.84310 49.86491 49.87037 49.88738 49.92222 49.93673 66.81704 66.82524 66.84869 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 B F F F O H H H H H O H O H H H O H O H O H 0.826914 -0.318977 -0.426219 -0.327442 -0.808064 0.512607 0.540419 0.370661 0.294783 0.262535 -0.719588 0.424029 -0.666709 0.275522 0.289771 0.398562 -0.606377 0.276465 -0.601368 0.267665 -0.552758 0.287568 -0.00000 0.9661 1.4366 -3.4737 3.8812 -63.5510 -53.1557 -59.5486 -4.3646 -1.0714 0.2646 -4.7992 5.5961 -0.7968 -4.3646 -1.0714 0.2646 46.2297 21.1727 -26.8106 -14.1084 2.9575 4.5209 -4.6577 -5.4995 -10.5097 -22.0044 -1626.5894 -566.7025 -397.1066 -58.4522 31.8502 -77.2818 1.5462 -12.1098 17.3806 -335.9184 -299.0644 -144.6777 -36.2577 14.4933 59.5946 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-300 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF66 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5480784 RMSD=1.625e-09 PG=C01 [X(B1F3H12O6)] 0 0.924964931 0.3485925941 0.2257394255 0 2.0317665293 0.0521324544 0.9828122928 0 -0.2576164686 0.1212709331 1.0253882971 0 0.8981916951 1.6299373284 -0.2919537052 0 0.8760000642 -0.617892893 -0.944966681 0 0.7913098223 -1.5878011434 -0.6781895467 0 0.2199996332 -0.3779348758 -1.6924607352 0 -2.0627424862 2.2328650859 -1.0080400019 0 -1.8285571942 1.1064917794 0.9335958687 0 1.3069197727 -2.0490605157 2.9202278143 0 -0.8106725993 0.0253525163 -2.7372395165 0 -1.1485893679 0.9289626095 -2.4712599735 0 0.6822275094 -3.0440729684 -0.0573084904 0 -0.0100821497 -3.6575044978 -0.3205246232 0 -0.5423738667 0.0821764312 -3.6592461956 0 0.5988237448 -2.9082775875 0.9171184126 0 -2.5605343463 1.6767958671 0.6484676265 0 -3.3716868592 1.2603781521 0.952056227 0 -1.4898922069 2.3841968386 -1.7872026177 0 -0.6456923946 2.6497575836 -1.3982010354 0 0.4546923826 -2.1835321141 2.491472154 0 0.1591846863 -1.2920844241 2.2449586187 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(BF3H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.925,.3486,.2257;2.0318,.0521,.9828;-.2576,.1213,1.0254;.8982,1.6299,-.292;.876,-.6179,-.945;.7913,-1.5878,-.6782;.22,-.3779,-1.6925;-2.0627,2.2329,-1.008;-1.8286,1.1065,.9336;1.3069,-2.0491,2.9202;-.8107,.0254,-2.7372;-1.1486,.929,-2.4713;.6822,-3.0441,-.0573;-.0101,-3.6575,-.3205;-.5424,.0822,-3.6592;.5988,-2.9083,.9171;-2.5605,1.6768,.6485;-3.3717,1.2604,.9521;-1.4899,2.3842,-1.7872;-.6457,2.6498,-1.3982;.4547,-2.1835,2.4915;.1592,-1.2921,2.245; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF66 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 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 558 A 498 A 498 712 558 46 46 680.1879696130 22 22 22 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) -0.0214837891 0.000000 1.373338 0.000000 1.445549 2.290822 0.000000 1.382233 2.323680 2.312435 0.000000 1.518896 2.345434 2.390345 2.340867 0.000000 2.141161 2.643301 2.631226 3.242598 1.009487 0.000000 2.168942 3.259531 2.804287 2.540259 1.023066 1.678963 0.000000 3.741536 5.048177 3.442694 3.105388 4.094754 4.780367 3.534914 0.000000 2.942339 4.002024 1.856594 3.034984 3.717140 4.089104 3.646407 2.256880 0.000000 3.626968 2.948558 3.278495 4.901040 4.144112 3.664317 5.025033 6.717202 4.871902 0.000000 3.449082 4.681769 3.804266 3.387378 2.543791 3.067295 1.522002 3.070981 3.959796 6.387043 0.000000 3.451125 4.776412 3.697668 3.070839 2.970067 3.648618 2.046349 2.162603 3.476624 6.630708 1.000722 0.000000 3.413095 3.534062 3.474902 4.684877 2.590721 1.586858 3.161593 6.023689 4.951073 3.200939 4.339603 4.996405 0.000000 4.149883 4.430490 4.018942 5.364962 3.227121 2.248071 3.562404 6.275551 5.251222 3.850203 4.477152 5.192065 0.961704 0.000000 4.161391 5.308089 4.693444 3.976110 3.141527 3.668002 2.158972 3.737095 4.878287 7.159018 0.961930 1.579828 4.924128 5.041390 0.000000 3.345381 3.289630 3.150139 4.706046 2.964802 2.079836 3.654592 6.100944 4.691569 2.291746 4.893587 5.409156 0.987372 1.569671 5.584645 0.000000 3.753868 4.882678 2.804489 3.584602 4.428815 4.863381 4.175312 1.816873 0.970740 5.830961 4.153588 3.505074 5.770635 5.991537 5.017189 5.574640 0.000000 4.451978 5.536977 3.316682 4.462734 5.016916 5.300978 4.751605 2.549714 1.550894 6.059327 4.657788 4.095252 5.998445 6.091422 5.536902 5.757071 0.961009 0.000000 3.745284 5.051098 3.814447 2.916783 3.913994 4.712808 3.249935 0.978853 3.024892 7.045270 2.632120 1.643815 6.097274 6.390864 3.114745 6.299712 2.753031 3.508227 0.000000 3.224827 4.425570 3.523866 2.155782 3.632975 4.532140 3.162741 1.527762 3.036135 6.673860 2.950889 2.089377 5.998422 6.430159 3.422787 6.148275 2.966838 3.858125 0.966705 0.000000 3.430212 3.124326 2.822925 4.742014 3.799716 3.242678 4.562955 6.171598 4.297030 0.963434 5.815475 6.073454 2.699738 3.208728 6.630152 1.739143 5.233583 5.373220 6.553824 6.300880 0.000000 2.712100 2.628021 1.912759 3.939577 3.338260 3.005300 4.042603 5.286230 3.379935 1.531763 5.243907 5.374574 2.939978 3.493647 6.102492 2.137410 4.331271 4.544636 5.700248 5.427574 0.970965 0.000000 BF3H12O6 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22/rA:22nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:.3158,-.1283,.9772;1.4183,-.3453,1.7667;.3461,-1.0607,-.127;-.8981,-.2207,1.6319;.415,1.271,.3948;1.2231,1.4192,-.1917;-.4359,1.6311,-.0444;-3.0498,-.6928,-.5569;-1.1395,-1.8365,-.9258;3.6059,-1.3527,.0656;-1.7269,2.074,-.718;-2.411,1.3729,-.5133;2.5555,1.4565,-1.0528;2.5585,1.7422,-1.9711;-2.1099,2.9234,-.479;2.9076,.5343,-1.0315;-2.0353,-2.0347,-1.2431;-1.9462,-2.3544,-2.1449;-3.2917,.0804,-.0074;-2.9067,-.1265,.8548;3.1009,-1.1683,-.7339;2.1874,-1.4093,-.5098; 1.0813610 0.5827088 0.5338718 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= 498 RedAO= T EigKep= 3.95D-05 NBF= 498 NBsUse= 498 1.00D-06 EigRej= -1.00D+00 NBFU= 498 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= 558 558 558 558 558 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -783.552901426899 -783.590290759566 -0.037389332666 -783.590481343192 -0.000190583626 -783.590743206479 -0.000261863287 -783.590759579269 -0.000016372789 -783.590760674739 -0.000001095471 -783.590760737352 -0.000000062612 -783.590760748459 -0.000000011107 -783.590760748508 -0.000000000049 -783.590760748588 -0.000000000080 -783.590760749 10 7.810555119207e+02 -3.219850904367e+03 9.750381458739e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414945058 LenY= 1414633136 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. PT2449S Fri Sep 30 03:15:55 2022 -24.66353 -24.65225 -24.64522 -19.17941 -19.15514 -19.15095 -19.15054 -19.14238 -19.13114 -6.86785 -1.21101 -1.16992 -1.16468 -1.07935 -1.04805 -1.04020 -1.03300 -1.03078 -1.01436 -0.60704 -0.60014 -0.56860 -0.56214 -0.56024 -0.55807 -0.54291 -0.53148 -0.51483 -0.50386 -0.45683 -0.44691 -0.43562 -0.43090 -0.42064 -0.41367 -0.41071 -0.39985 -0.39460 -0.38485 -0.38086 -0.37572 -0.35444 -0.35090 -0.34426 -0.33961 -0.32577 -0.01971 0.00418 0.01285 0.02811 0.04551 0.06298 0.07410 0.08769 0.09636 0.10211 0.11787 0.12428 0.13307 0.13751 0.14585 0.15230 0.15548 0.16270 0.16518 0.17015 0.17307 0.18150 0.18264 0.19462 0.19653 0.20847 0.21957 0.22200 0.23092 0.23291 0.23624 0.24591 0.25027 0.26077 0.26740 0.27307 0.28003 0.28502 0.29329 0.29476 0.30433 0.31122 0.32206 0.32705 0.33766 0.35512 0.35914 0.36539 0.37153 0.39691 0.40493 0.41205 0.42174 0.43066 0.43813 0.45231 0.45531 0.46855 0.47563 0.47948 0.50066 0.51189 0.51766 0.51854 0.53108 0.54002 0.55211 0.55938 0.57276 0.58290 0.59725 0.61148 0.62875 0.63585 0.64716 0.64816 0.65936 0.67139 0.68589 0.70309 0.71506 0.72268 0.74547 0.75502 0.77004 0.78339 0.79223 0.80642 0.81526 0.82356 0.82970 0.83579 0.84223 0.85723 0.86841 0.88091 0.90016 0.91532 0.92394 0.93120 0.93673 0.94086 0.95332 0.96758 0.97541 0.99813 1.00342 1.01569 1.01681 1.02601 1.03097 1.03691 1.05959 1.06361 1.06724 1.07976 1.10291 1.11002 1.11438 1.11755 1.12299 1.13276 1.14689 1.15488 1.16022 1.16809 1.18143 1.20176 1.20474 1.21131 1.22021 1.23247 1.25283 1.26440 1.27279 1.28025 1.29538 1.30087 1.30676 1.32306 1.33148 1.34752 1.36304 1.37099 1.37891 1.39049 1.39722 1.40490 1.41080 1.42710 1.43523 1.43911 1.45369 1.46537 1.48923 1.49236 1.49605 1.50754 1.52824 1.53808 1.54389 1.56085 1.56607 1.59757 1.60318 1.61205 1.61259 1.64185 1.64874 1.65821 1.69252 1.70580 1.71440 1.72461 1.74331 1.76700 1.77342 1.80337 1.81304 1.83079 1.86692 1.87384 1.91333 1.92577 1.97830 2.01527 2.02497 2.08282 2.10963 2.13547 2.17149 2.18521 2.20496 2.24921 2.26089 2.28410 2.31751 2.33368 2.38343 2.49141 2.57937 2.60624 2.63126 2.66520 2.68872 2.70193 2.72271 2.74734 2.76175 2.77460 2.78501 2.80046 2.82267 2.85404 2.87141 2.91657 2.97677 3.03231 3.08482 3.12635 3.14146 3.14838 3.17030 3.18339 3.20659 3.23209 3.26051 3.30144 3.30982 3.33295 3.34152 3.34646 3.36211 3.36835 3.38234 3.39003 3.39957 3.41414 3.43379 3.44350 3.46899 3.47085 3.49531 3.49967 3.50025 3.52396 3.56270 3.62373 3.63697 3.64777 3.70867 3.74708 3.76035 3.79880 3.80599 3.84696 3.94858 3.98415 4.00782 4.01256 4.02732 4.06968 4.11324 4.14386 4.16482 4.17964 4.18527 4.23199 4.24419 4.27213 4.28292 4.31109 4.31764 4.32419 4.41122 4.59675 4.60449 4.61824 4.61905 4.62771 4.66135 4.68004 4.68866 4.69434 4.70533 4.70959 4.73568 4.74222 4.76882 4.77486 4.79246 4.79796 4.82607 4.83500 4.85731 4.88461 4.93263 4.94042 4.95907 4.97695 5.00683 5.03634 5.04390 5.05375 5.07227 5.07980 5.09155 5.11354 5.12894 5.13286 5.14176 5.15021 5.16210 5.17213 5.19773 5.22594 5.25104 5.25155 5.27011 5.27825 5.28223 5.29157 5.32935 5.34022 5.35355 5.36445 5.39096 5.39331 5.42649 5.43663 5.45206 5.46410 5.47502 5.49964 5.51117 5.53329 5.55908 5.57159 5.58645 5.59350 5.59936 5.61145 5.64882 5.67608 5.71381 5.71715 5.74611 5.75211 5.76621 5.77944 5.78629 5.81875 5.86744 5.93265 6.07926 6.41881 6.45440 6.51102 6.52216 6.52521 6.60789 6.63905 6.64400 6.64751 6.65976 6.68392 6.70761 6.73137 6.75046 6.76600 6.85064 6.86771 6.89159 6.90689 6.91835 6.93656 6.95337 6.98307 6.99237 7.01290 7.01641 7.02766 7.04003 7.05633 7.07401 7.10271 7.11514 7.20134 7.23973 7.31832 7.36492 7.42869 7.45018 7.48864 7.63291 8.00939 8.04695 14.33852 14.35669 14.35871 14.37454 14.37803 14.38731 14.39487 14.40800 14.41624 14.41894 14.42391 14.42787 14.44008 14.44793 14.45709 14.46511 14.47208 14.59757 14.64878 14.65216 14.65848 14.65932 14.67747 14.78772 14.93588 15.01214 15.02938 15.06857 15.07303 15.08420 16.01377 19.32630 19.34236 19.36472 19.36680 19.37889 19.38909 19.40370 19.43167 19.44766 19.47768 19.52130 19.55952 19.59681 19.61437 19.62491 49.99123 49.99801 50.00159 50.01307 50.03892 50.09051 66.98626 67.05192 67.08564 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 B F F F O H H H H H O H O H H H O H O H O H 1.028109 -0.346036 -0.437010 -0.307605 -1.071043 0.560790 0.622891 0.363267 0.368116 0.239406 -0.754601 0.491095 -0.664716 0.228316 0.244639 0.435316 -0.624861 0.234747 -0.619002 0.270028 -0.577112 0.315268 -0.00000 0.8986 1.4745 -3.4461 3.8545 -62.2254 -52.8308 -59.2192 -4.0260 -1.0956 0.2733 -4.1336 5.2610 -1.1274 -4.0260 -1.0956 0.2733 43.7207 21.1089 -26.0336 -13.7769 2.6279 3.4378 -4.3989 -5.2428 -10.4994 -21.1166 -1600.5086 -565.9424 -395.6882 -56.8004 30.4825 -72.3916 1.0880 -12.1866 16.7673 -332.1889 -297.3927 -144.4056 -33.2572 14.1803 57.4401 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-300 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF66 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5907607 RMSD=2.196e-09 Dipole=-0.8182274,-1.2279174,-0.3499055 Quadrupole=-2.2221552,-2.5006062,4.7227614,1.6442323,-1.4255532,0.9508731 PG=C01 [X(B1F3H12O6)] 0 0.924964931 0.3485925941 0.2257394255 0 2.0317665293 0.0521324544 0.9828122928 0 -0.2576164686 0.1212709331 1.0253882971 0 0.8981916951 1.6299373284 -0.2919537052 0 0.8760000642 -0.617892893 -0.944966681 0 0.7913098223 -1.5878011434 -0.6781895467 0 0.2199996332 -0.3779348758 -1.6924607352 0 -2.0627424862 2.2328650859 -1.0080400019 0 -1.8285571942 1.1064917794 0.9335958687 0 1.3069197727 -2.0490605157 2.9202278143 0 -0.8106725993 0.0253525163 -2.7372395165 0 -1.1485893679 0.9289626095 -2.4712599735 0 0.6822275094 -3.0440729684 -0.0573084904 0 -0.0100821497 -3.6575044978 -0.3205246232 0 -0.5423738667 0.0821764312 -3.6592461956 0 0.5988237448 -2.9082775875 0.9171184126 0 -2.5605343463 1.6767958671 0.6484676265 0 -3.3716868592 1.2603781521 0.952056227 0 -1.4898922069 2.3841968386 -1.7872026177 0 -0.6456923946 2.6497575836 -1.3982010354 0 0.4546923826 -2.1835321141 2.491472154 0 0.1591846863 -1.2920844241 2.2449586187