Gaussian 16 GINC-CIBELES2-061 LAMSABHI Optimization 6Agua-BF3 CONF2 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:1.5588,.1157,.1403;2.8242,.1849,-.3446;1.4815,-.1182,1.4993;.8573,1.3075,-.1884;.8438,-1.0494,-.55;.0574,-1.4311,-.0477;.5235,-.8369,-1.5044;-1.3456,-2.7816,.9331;-2.3348,.8028,-.835;-.4351,-.0472,2.7983;-.1766,-.4277,-2.7682;-1.069,-.1623,-2.4323;-1.614,1.8632,.621;-1.7951,2.8005,.7135;.2268,.3586,-3.144;-.6792,1.7817,.3538;-2.465,.0921,-1.4825;-2.5305,-.707,-.9482;-1.3077,-1.8706,.6332;-1.3989,-1.292,1.4396;-1.3739,-.1404,2.6054;-1.5997,.6616,2.1039; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212246/Gau-19762.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212246/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/gas/CONF2/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF2 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 4 5 5 6 7 8 9 10 11 11 12 13 13 17 19 20 21 2 3 4 5 16 6 7 19 11 19 17 21 12 15 17 14 16 18 20 21 22 1.3568 1.3812 1.4214 1.5314 1.697 1.0081 1.0289 1.5875 1.5016 0.9598 0.9702 0.9629 0.9898 0.9604 1.7075 0.9591 0.9757 0.9635 0.9967 1.639 0.9724 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 1 6 7 7 12 11 14 9 9 12 6 6 8 10 10 20 1 1 1 1 1 1 4 5 5 5 11 11 11 12 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 16 6 7 7 12 15 15 17 16 12 18 18 8 20 20 20 22 22 114.36 109.5662 108.2515 109.9883 106.7694 107.651 127.3983 115.3221 113.9718 107.3132 101.9962 110.8898 106.9754 164.9823 106.7853 111.7589 104.2798 103.9115 115.5201 105.3683 107.1301 103.0207 104.4708 102.068 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 5 5 4 19 5 5 4 19 6 7 16 20 6 7 16 20 19 11 13 21 19 11 13 21 3 4 8 1 3 4 8 1 -1 -1 -1 -1 -2 -2 -2 -2 182.1625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.1867 168.8477 169.9714 171.2966 190.2285 184.2778 175.7885 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 15 11 11 18 6 6 8 8 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 11 11 12 12 12 19 19 19 19 4 4 4 5 5 5 5 5 5 13 11 11 11 11 19 19 19 19 12 12 17 17 17 21 21 21 21 16 16 16 6 7 6 7 6 7 14 12 15 12 15 8 20 8 20 17 17 9 18 9 10 22 10 22 -171.7978 -45.279 70.6925 157.1063 -78.0949 33.5344 158.3331 -84.5346 40.2641 151.0702 -90.7067 21.1489 34.2999 146.1555 -119.9751 -0.3562 115.1523 -125.2288 -12.8578 -129.3453 76.5319 -35.3359 111.8678 -33.3021 73.5328 89.6106 -163.5545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 696.5176920367 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= 1.78D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 29 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00268 0.00429 0.00755 0.00828 0.01185 0.01312 0.01750 0.01896 0.02415 0.02456 0.03112 0.03731 0.04005 0.04562 0.04836 0.05238 0.06327 0.06890 0.07319 0.07534 0.07741 0.08226 0.08980 0.09575 0.09941 0.10918 0.11365 0.12528 0.13462 0.14090 0.14740 0.16264 0.16339 0.16781 0.17876 0.19238 0.21767 0.22613 0.23571 0.27060 0.36730 0.40631 0.44346 0.47473 0.48426 0.50058 0.51752 0.52471 0.53460 0.53918 0.54934 0.55277 0.55524 0.55772 0.56934 0.68444 0.84970 1.29755 2.16353 -1.33870070e-07 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.57136 2.63816 2.69337 2.91434 3.29416 1.88475 1.92654 3.16106 2.92884 1.81890 1.83826 1.83164 1.87157 1.81771 3.26714 1.81865 1.84667 1.83507 1.89012 3.11689 1.84041 1.99956 1.93775 1.89008 1.91670 1.84906 1.86346 2.31499 1.99677 1.98910 1.86728 1.78476 2.06975 1.88338 2.80613 1.86873 1.97845 1.82037 1.81762 2.11262 1.80135 1.88260 1.77581 1.82414 1.84836 3.17283 3.12591 2.82266 2.89783 2.93891 3.36590 3.17243 3.03203 -2.93569 -0.70635 1.29078 2.69057 -1.43608 0.53760 2.69413 -1.50484 0.65170 2.63279 -1.51819 0.51972 0.63928 2.67719 -2.18154 -0.03991 1.95609 -2.18547 -0.34531 -2.54078 1.54967 -0.41769 1.96736 -0.45675 1.41055 1.78551 -2.63038 0.00001 -0.00005 -0.00002 0.00006 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00002 -0.00003 0.00002 0.00004 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00005 -0.00006 -0.00011 0.00020 -0.00021 0.00005 -0.00004 -0.00014 0.00024 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00006 -0.00000 0.00003 0.00000 0.00004 -0.00009 -0.00001 -0.00002 0.00005 -0.00005 0.00004 -0.00002 0.00000 -0.00017 -0.00008 -0.00004 -0.00000 -0.00021 0.00013 0.00002 -0.00006 -0.00002 -0.00010 -0.00000 0.00026 -0.00037 -0.00002 0.00001 -0.00013 -0.00008 0.00009 0.00010 0.00003 0.00028 0.00005 0.00008 -0.00015 0.00010 0.00007 -0.00002 0.00002 0.00002 -0.00001 -0.00012 0.00005 -0.00005 0.00001 -0.00009 0.00012 0.00030 0.00026 0.00022 0.00018 0.00023 -0.00002 0.00030 0.00005 -0.00142 -0.00146 0.00145 0.00135 0.00011 -0.00009 -0.00019 -0.00058 -0.00067 0.00001 -0.00007 -0.00007 0.00020 0.00010 0.00005 -0.00003 -0.00022 0.00023 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00008 -0.00002 -0.00006 0.00002 -0.00008 0.00005 0.00004 0.00004 -0.00014 -0.00003 -0.00011 0.00012 -0.00006 0.00008 -0.00007 0.00008 -0.00004 -0.00016 0.00002 0.00017 -0.00029 0.00013 -0.00002 0.00003 -0.00006 0.00002 0.00011 0.00016 -0.00005 -0.00022 -0.00028 -0.00001 -0.00018 -0.00023 -0.00021 -0.00024 -0.00014 -0.00025 -0.00020 -0.00015 -0.00010 -0.00024 -0.00019 0.00004 -0.00009 -0.00017 -0.00008 -0.00016 -0.00036 -0.00038 -0.00020 -0.00022 -0.00001 -0.00003 0.00018 0.00014 0.00004 0.00040 0.00032 0.00015 0.00007 0.00006 -0.00013 -0.00017 0.00040 -0.00011 0.00010 -0.00007 -0.00036 0.00047 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00003 -0.00008 0.00007 -0.00013 0.00009 0.00002 0.00004 -0.00031 -0.00011 -0.00015 0.00012 -0.00028 0.00021 -0.00005 0.00002 -0.00006 -0.00026 0.00002 0.00043 -0.00066 0.00010 -0.00001 -0.00010 -0.00014 0.00011 0.00021 0.00018 0.00023 -0.00017 -0.00020 -0.00016 -0.00008 -0.00016 -0.00023 -0.00022 -0.00013 -0.00026 -0.00031 -0.00009 -0.00015 -0.00023 -0.00028 0.00016 0.00021 0.00009 0.00014 0.00002 -0.00013 -0.00039 0.00010 -0.00016 -0.00142 -0.00149 0.00163 0.00148 0.00015 0.00030 0.00013 -0.00043 -0.00061 2.57143 2.63803 2.69320 2.91473 3.29405 1.88485 1.92647 3.16069 2.92932 1.81891 1.83826 1.83165 1.87157 1.81769 3.26709 1.81865 1.84670 1.83508 1.89015 3.11688 1.84039 1.99948 1.93781 1.88995 1.91679 1.84908 1.86350 2.31468 1.99666 1.98896 1.86740 1.78448 2.06996 1.88333 2.80615 1.86867 1.97820 1.82038 1.81805 2.11196 1.80145 1.88259 1.77571 1.82400 1.84847 3.17304 3.12609 2.82289 2.89766 2.93871 3.36573 3.17235 3.03187 -2.93592 -0.70657 1.29066 2.69031 -1.43640 0.53750 2.69398 -1.50507 0.65141 2.63295 -1.51798 0.51981 0.63942 2.67722 -2.18167 -0.04031 1.95619 -2.18563 -0.34673 -2.54227 1.55130 -0.41621 1.96751 -0.45645 1.41068 1.78508 -2.63098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000017 0.000742 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.537206e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 4 5 5 6 7 8 9 10 11 11 12 13 13 17 19 20 21 2 3 4 5 16 6 7 19 11 19 17 21 12 15 17 14 16 18 20 21 22 1.3607 1.3961 1.4253 1.5422 1.7432 0.9974 1.0195 1.6728 1.5499 0.9625 0.9728 0.9693 0.9904 0.9619 1.7289 0.9624 0.9772 0.9711 1.0002 1.6494 0.9739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 6 7 7 12 11 14 9 9 12 6 6 8 10 10 20 1 1 1 1 1 1 4 5 5 5 11 11 11 12 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 16 6 7 7 12 15 15 17 16 12 18 18 8 20 20 20 22 22 114.5665 111.0247 108.2936 109.8188 105.9434 106.7683 132.639 114.4067 113.9671 106.9872 102.2591 118.5881 107.91 160.7795 107.0701 113.3571 104.2994 104.142 121.0443 103.2099 107.8648 101.7465 104.5154 105.9034 -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 5 5 4 19 5 5 4 6 7 16 20 6 7 16 19 11 13 21 19 11 13 3 4 8 1 3 4 8 -1 -1 -1 -1 -2 -2 -2 181.7895 -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 = 0.0 179.1012 161.7266 166.0337 168.3871 192.8517 181.767 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 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 15 11 11 18 6 6 8 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 11 11 12 12 12 19 19 19 4 4 4 5 5 5 5 5 5 13 11 11 11 11 19 19 19 19 12 12 17 17 17 21 21 21 16 16 16 6 7 6 7 6 7 14 12 15 12 15 8 20 8 20 17 17 9 18 9 10 22 10 -168.2026 -40.471 73.9564 154.1581 -82.2815 30.8021 154.3625 -86.2209 37.3395 150.8478 -86.986 29.7778 36.6282 153.392 -124.993 -2.2869 112.0758 -125.2181 -19.7846 -145.5761 88.7896 -23.932 112.7216 -26.1698 80.8183 102.3024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0234544195 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:1.5588,.1157,.1403;2.8242,.1849,-.3446;1.4815,-.1181,1.4993;.8573,1.3075,-.1884;.8438,-1.0494,-.55;.0574,-1.4311,-.0477;.5235,-.8369,-1.5044;-1.3456,-2.7816,.9331;-2.3348,.8028,-.835;-.4351,-.0472,2.7983;-.1766,-.4277,-2.7682;-1.069,-.1623,-2.4323;-1.614,1.8632,.621;-1.7951,2.8005,.7135;.2268,.3586,-3.144;-.6792,1.7817,.3538;-2.465,.0921,-1.4825;-2.5305,-.707,-.9482;-1.3077,-1.8706,.6332;-1.3989,-1.292,1.4396;-1.3739,-.1403,2.6054;-1.5997,.6616,2.1039; 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0.9097322 0.7692826 0.6075845 -24.66014 -24.64987 -24.63462 -19.17676 -19.17111 -19.16653 -19.15695 -19.15385 -19.14883 -6.86795 -1.21222 -1.17001 -1.16037 -1.08178 -1.06452 -1.05854 -1.04839 -1.04026 -1.03339 -0.60451 -0.59780 -0.58828 -0.58071 -0.57221 -0.56341 -0.55701 -0.53865 -0.51376 -0.50328 -0.46651 -0.45180 -0.44421 -0.43593 -0.42521 -0.42134 -0.41040 -0.40766 -0.39352 -0.38867 -0.37663 -0.37227 -0.36698 -0.36416 -0.35361 -0.34957 -0.34142 -0.02732 0.00517 0.00914 0.03279 0.05322 0.06206 0.06338 0.07856 0.09109 0.10465 0.11820 0.12441 0.12816 0.13753 0.13962 0.14293 0.15387 0.16039 0.16706 0.17604 0.18095 0.19017 0.20376 0.20884 0.21375 0.21828 0.22713 0.22914 0.23750 0.24188 0.24716 0.25337 0.25949 0.26941 0.27575 0.27844 0.28379 0.28918 0.29930 0.30530 0.31903 0.33210 0.33841 0.34458 0.35265 0.37942 0.38817 0.38967 0.40267 0.41595 0.42452 0.44362 0.46932 0.48047 0.49133 0.49668 0.51039 0.51447 0.52443 0.52806 0.54112 0.55125 0.55684 0.57231 0.58182 0.60400 0.61882 0.62088 0.63561 0.65621 0.67039 0.77004 0.90275 0.92368 0.93589 0.94383 0.94700 0.95309 0.96636 0.98137 0.99651 1.01135 1.02045 1.03586 1.04085 1.04773 1.05172 1.06674 1.07910 1.12497 1.15240 1.17780 1.21353 1.23778 1.26069 1.26167 1.27522 1.28674 1.30147 1.32349 1.32782 1.33409 1.34615 1.35897 1.37318 1.39191 1.39457 1.40245 1.40868 1.41548 1.42120 1.42972 1.44988 1.46989 1.47786 1.48789 1.50142 1.50705 1.54741 1.55406 1.57178 1.58227 1.60032 1.63426 1.65478 1.67733 1.68894 1.71851 1.73614 1.75432 1.76901 1.78121 1.83067 1.95333 1.98524 1.99312 2.00536 2.01608 2.03326 2.05513 2.09010 2.10604 2.20851 2.21290 2.24032 2.27626 2.29758 2.32166 2.33826 2.39436 2.41273 2.46628 2.51198 2.55982 2.58788 2.60166 2.62220 2.65118 2.67260 2.72111 2.74924 2.78622 2.82492 2.84196 3.04447 3.07123 3.08682 3.09437 3.10973 3.12205 3.12993 3.14158 3.15265 3.15894 3.22270 3.26537 3.28033 3.28286 3.31024 3.32501 3.33394 3.43749 3.60316 3.63254 3.67946 3.70579 3.72418 3.77194 3.78274 3.79887 3.80237 3.81254 3.82812 3.83707 3.85734 3.87386 3.88447 3.89357 3.90163 3.91892 3.93752 3.97113 3.99024 4.09186 4.26537 4.27980 4.39289 4.64579 4.66098 4.96084 4.98270 4.98676 4.99314 5.00457 5.09370 5.32062 5.36377 5.38063 5.40853 5.43433 5.51425 5.61438 5.63081 5.64921 5.65681 5.66195 5.74517 6.31236 6.32553 6.34302 6.38345 6.41209 6.43501 6.46914 6.60586 6.65775 14.57165 49.86007 49.87388 49.88410 49.90700 49.91207 49.94796 66.83104 66.84246 66.85798 1-A. -3.8051 0.2777 0.6938 3.8777 -74.0829 -64.8877 -46.1282 5.0285 -0.6590 2.3071 -12.3833 -3.1881 15.5714 5.0285 -0.6590 2.3071 -14.5637 -4.1332 3.3239 22.8150 3.9297 3.0527 -26.9836 -10.9483 16.6166 8.3929 -1111.0801 -886.9631 -287.4908 13.3300 -5.7605 13.3902 40.0173 -9.9146 6.3846 -358.2374 -202.8530 -205.2473 -13.2631 14.0702 14.5013 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:1.5698,.1154,.2108;2.8668,.1958,-.1926;1.4004,-.1734,1.5661;.8558,1.3028,-.1232;.8951,-1.0401,-.556;.1173,-1.449,-.0843;.5769,-.7866,-1.4908;-1.5329,-2.8016,.8281;-2.3676,.7549,-.7424;-.3071,-.0293,2.5823;-.207,-.4217,-2.7771;-1.0917,-.1597,-2.417;-1.6505,1.9441,.6078;-1.8826,2.873,.705;.1158,.3011,-3.3234;-.7104,1.9095,.3433;-2.4368,-.0084,-1.3414;-2.3608,-.78,-.7566;-1.3555,-1.8901,.5749;-1.4155,-1.3256,1.3983;-1.2697,-.1208,2.5154;-1.5619,.6939,2.069; 0.000000 1.360706 0.000000 1.396055 2.319486 0.000000 1.425271 2.296628 2.308594 0.000000 1.542201 2.355266 2.347372 2.382869 0.000000 2.155058 3.205823 2.449027 2.849473 0.997366 0.000000 2.166805 2.809698 3.224783 2.512727 1.019479 1.621173 0.000000 4.303086 5.420730 4.007039 4.843223 3.303657 2.320604 3.726784 0.000000 4.101320 5.292837 4.515405 3.327749 3.728532 3.385994 3.406791 3.976357 0.000000 3.027825 4.221949 1.992219 3.232116 3.509480 3.050735 4.236211 3.502204 3.989287 0.000000 3.517554 4.063174 4.637792 3.338665 2.555411 2.900250 1.549878 4.518784 3.192568 5.374703 0.000000 3.750287 4.554558 4.698530 3.345612 2.861051 2.926667 2.008696 4.207767 2.295407 5.062230 0.990394 0.000000 3.724598 4.909565 3.835464 2.688354 4.091509 3.888180 4.101499 4.752284 1.936861 3.098117 4.374713 3.726624 0.000000 4.446163 5.525447 4.560783 3.263508 4.961734 4.827345 4.925831 5.686722 2.610914 3.798727 5.078194 4.423826 0.962391 0.000000 3.826133 4.169017 5.077694 3.433990 3.172449 3.681667 2.180387 5.438812 3.610442 5.930091 0.961889 1.578617 4.612347 5.180437 0.000000 2.904486 4.002587 3.207739 1.743194 3.476608 3.485392 3.505728 4.806871 2.293068 2.989160 3.927436 3.470774 0.977217 1.559897 4.088319 0.000000 4.298544 5.430437 4.817169 3.747581 3.575273 3.190432 3.116064 3.650422 0.972767 4.464526 2.683959 1.728894 2.868806 3.577426 3.246539 3.081735 0.000000 4.145799 5.347798 4.462090 3.884050 3.272495 2.653465 3.028082 2.698873 1.534891 3.991264 2.974817 2.180013 3.128382 3.963524 3.727095 3.341704 0.971077 0.000000 3.565337 4.771582 3.394781 3.946065 2.658303 1.672760 3.036222 0.962523 3.123338 2.931154 3.835436 3.466291 3.845704 4.793985 4.707735 3.860924 2.895160 2.004005 0.000000 3.521194 4.815043 3.047174 3.792385 3.039781 2.136169 3.550689 1.586676 3.133222 2.076267 4.439767 4.002623 3.372102 4.281011 5.223616 3.475053 3.206854 2.415593 1.000209 0.000000 3.664640 4.954239 2.834300 3.675111 3.868487 3.232113 4.461255 3.178450 3.547583 0.969263 5.406493 4.935784 2.836943 3.551971 6.015773 3.025420 4.031111 3.511591 2.627423 1.649389 0.000000 3.687122 4.997638 3.127341 3.319838 3.991765 3.471099 4.408862 3.709280 2.925129 1.536605 5.154048 4.590597 1.925103 2.590727 5.660973 2.276097 3.590170 3.285487 2.991970 2.132909 0.973905 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:1.6382,-.2237,.0854;2.9456,.1369,.1956;1.4323,-1.5352,-.3467;.9421,-.0033,1.3094;.9742,.6802,-.9731;.1816,.2748,-1.4226;.6817,1.5894,-.6166;-1.5016,-.4451,-2.8488;-2.2688,.7499,.8653;-.2992,-2.5192,-.2958;-.0665,2.8472,-.1063;-.9579,2.4824,.1243;-1.5769,-.7384,1.8938;-1.8042,-.9302,2.8091;.2757,3.3038,.668;-.6307,-.4947,1.8783;-2.3286,1.4298,.1722;-2.2735,.9305,-.6589;-1.3107,-.2966,-1.9171;-1.3873,-1.1748,-1.4445;-1.2604,-2.4193,-.3695;-1.535,-2.0569,.4918; 0.9198467 0.7639866 0.6170632 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= 1.75D-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 -1.49702300e+00 1.09261728e-01 2.72968951e-01 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 0.002226337 -0.002812470 -0.001661170 0.007366589 -0.000708520 -0.003259845 -0.003868739 -0.001613539 0.008000876 -0.005842135 0.004570638 -0.001717147 -0.001823090 -0.001948662 -0.000989861 0.002722945 0.001831454 -0.001086485 0.001404407 0.000090571 0.003429411 -0.001101306 -0.002939682 0.000731290 -0.000210034 0.002670878 0.002945194 0.004584465 0.000681881 0.000962055 -0.000243061 -0.001405441 -0.001385052 -0.000831003 0.000999052 -0.000816559 -0.003029057 -0.004154223 0.000209500 -0.000914266 0.003331404 0.000464154 0.000770048 0.001965346 -0.002333064 0.003801684 0.000902021 -0.001019694 0.000255629 -0.000171666 -0.002943411 -0.000484149 -0.003431840 0.002990606 -0.001223170 0.000775957 -0.002976707 -0.000850158 -0.000077361 0.001932097 -0.001724962 -0.001510987 -0.000524462 -0.000986973 0.002955189 -0.000951726 0.008000876 0.002568566 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.553984414573 -783.553985845665 -0.000001431092 -783.553985832779 0.000000012885 -783.553985871432 -0.000000038652 -783.553985871887 -0.000000000456 -783.553985871942 -0.000000000055 -783.553985871940 0.000000000002 -783.553985872 7 7.811722021085e+02 -3.253362223946e+03 9.914326362169e+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) PT12303.200S Fri Sep 30 01:31:07 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 0.898701 -0.263041 -0.401557 -0.393169 -0.838007 0.504470 0.502566 0.311749 0.341384 0.280702 -0.652769 0.401103 -0.682319 0.310213 0.275270 0.295344 -0.563011 0.265676 -0.774968 0.410456 -0.570453 0.341659 -0.00000 -24.66195 -24.65770 -24.64162 -19.18817 -19.17057 -19.16723 -19.15478 -19.14649 -19.13812 -6.87786 -1.21420 -1.17326 -1.16572 -1.08826 -1.06142 -1.05534 -1.04447 -1.03302 -1.02380 -0.60832 -0.60534 -0.58742 -0.57979 -0.57016 -0.55837 -0.54767 -0.53852 -0.51701 -0.50727 -0.46592 -0.44805 -0.44491 -0.43365 -0.42491 -0.42344 -0.41145 -0.40505 -0.39769 -0.39209 -0.37908 -0.37771 -0.36601 -0.36406 -0.35326 -0.34342 -0.33359 -0.02509 0.00479 0.01043 0.03487 0.05594 0.06056 0.06866 0.08080 0.09386 0.09720 0.12274 0.12660 0.13064 0.13854 0.14204 0.14607 0.15585 0.16330 0.16593 0.17580 0.18142 0.19863 0.20575 0.21169 0.21519 0.22141 0.22541 0.23105 0.23411 0.24018 0.24359 0.24742 0.25560 0.25988 0.27026 0.27999 0.28396 0.28836 0.29924 0.30318 0.31757 0.32964 0.33114 0.33590 0.35208 0.37060 0.38462 0.38890 0.41030 0.41646 0.43548 0.45111 0.46576 0.47854 0.49069 0.50067 0.50378 0.51635 0.52761 0.53088 0.54129 0.54985 0.55878 0.56635 0.59446 0.60351 0.61024 0.62176 0.63456 0.65542 0.66447 0.75977 0.91359 0.92583 0.93347 0.93545 0.94750 0.95606 0.96449 0.98034 0.99780 1.00993 1.02850 1.03751 1.03850 1.04567 1.04836 1.06145 1.07814 1.11986 1.13620 1.16974 1.22481 1.24479 1.25087 1.27122 1.27671 1.29354 1.29652 1.30976 1.32866 1.33273 1.34401 1.35946 1.37324 1.38988 1.39815 1.40474 1.41361 1.41598 1.43146 1.43871 1.44357 1.45285 1.47552 1.48455 1.49299 1.50458 1.53099 1.53804 1.56734 1.58120 1.58879 1.63541 1.64906 1.68348 1.69705 1.72402 1.75035 1.76860 1.77416 1.78793 1.83013 1.96130 1.98168 2.00329 2.01413 2.02083 2.06765 2.09272 2.11628 2.15156 2.19763 2.21698 2.22792 2.26243 2.28643 2.30332 2.33681 2.37075 2.38744 2.44290 2.48812 2.51693 2.54340 2.59934 2.62391 2.66083 2.68218 2.70649 2.71766 2.79303 2.81487 2.85196 3.04256 3.05139 3.09361 3.10560 3.11134 3.11614 3.12999 3.13608 3.15368 3.16558 3.20737 3.26992 3.28071 3.28984 3.31457 3.32814 3.34625 3.41777 3.62577 3.64059 3.67781 3.69736 3.73632 3.75164 3.78219 3.79722 3.79992 3.80823 3.81875 3.83542 3.85152 3.87190 3.88099 3.88665 3.90364 3.91466 3.92661 3.95972 3.98255 4.07564 4.24896 4.25950 4.37413 4.64136 4.65214 4.95904 4.98050 4.99275 5.00145 5.00521 5.08147 5.31805 5.36532 5.38101 5.41894 5.44615 5.47267 5.60924 5.62305 5.63544 5.64652 5.67070 5.70287 6.30856 6.32679 6.34168 6.38311 6.41229 6.44197 6.46190 6.61060 6.65798 14.54594 49.85564 49.87495 49.88966 49.90352 49.91269 49.94831 66.82196 66.83594 66.84842 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 0.926023 -0.247482 -0.422120 -0.417976 -0.795698 0.479199 0.501433 0.318310 0.349067 0.285705 -0.654983 0.383034 -0.679114 0.314500 0.278765 0.299616 -0.594966 0.293724 -0.781322 0.399574 -0.567867 0.332579 -0.00000 -1.39165550e+00 1.31654074e-01 3.66111613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5372 0.3346 0.9306 3.6729 -74.6556 -63.3813 -45.2278 4.5210 -1.1078 1.5267 -13.5674 -2.2930 15.8604 4.5210 -1.1078 1.5267 -13.5073 19.0153 3.2362 20.8315 -8.6131 1.2998 -28.9863 -12.1020 24.3445 5.9939 -1121.5905 -838.4778 -290.7004 32.1911 -3.9128 0.5794 47.9125 -5.3711 -7.0412 -340.6038 -197.5735 -197.5926 -13.8262 -2.5481 19.5746 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5539859 2.474E-9 2.25E-5 -10.2254258,11.3682415,-1.1428157,-1.4143967,-3.0060468,-2.5548139 C01 [X(B1F3H12O6)] -1.3981855 0.3389044 -0.1352648 -0.000039829 0.000060150 0.000065028 0.000011717 -0.000013066 0.000009085 0.000023719 0.000017208 -0.000041937 0.000030792 -0.000014364 0.000003596 -0.000008686 -0.000054719 -0.000072468 -0.000028939 -0.000035418 0.000042619 0.000006254 0.000010114 0.000028056 0.000012526 0.000000433 -0.000012782 0.000000074 0.000000775 -0.000014461 -0.000002739 0.000017759 -0.000001006 0.000024564 -0.000006281 -0.000027726 0.000007901 0.000029086 0.000008407 -0.000009215 0.000001686 -0.000007714 0.000006162 -0.000006463 -0.000004722 -0.000022014 -0.000003810 -0.000001890 -0.000009126 0.000005035 0.000007907 -0.000000630 0.000004317 -0.000002734 -0.000006036 -0.000013221 0.000010657 0.000006837 0.000024980 0.000006303 -0.000010091 -0.000010311 -0.000010275 -0.000016530 -0.000007329 0.000003030 0.000023289 -0.000006560 0.000013028 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:1.5698,.1154,.2108;2.8668,.1958,-.1926;1.4004,-.1734,1.5661;.8558,1.3028,-.1232;.8951,-1.0401,-.556;.1173,-1.449,-.0843;.5769,-.7866,-1.4908;-1.5329,-2.8016,.8281;-2.3676,.7549,-.7424;-.3071,-.0293,2.5823;-.207,-.4217,-2.7771;-1.0917,-.1597,-2.417;-1.6505,1.9441,.6078;-1.8826,2.873,.705;.1159,.3011,-3.3234;-.7104,1.9095,.3433;-2.4368,-.0084,-1.3414;-2.3608,-.78,-.7566;-1.3555,-1.8901,.5749;-1.4155,-1.3256,1.3983;-1.2697,-.1208,2.5154;-1.5619,.6939,2.069; Gaussian 16 GINC-CIBELES2-061 LAMSABHI Optimization 6Agua-BF3 CONF2 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:1.5698,.1154,.2108;2.8668,.1958,-.1926;1.4004,-.1734,1.5661;.8558,1.3028,-.1232;.8951,-1.0401,-.556;.1173,-1.449,-.0843;.5769,-.7866,-1.4908;-1.5329,-2.8016,.8281;-2.3676,.7549,-.7424;-.3071,-.0293,2.5823;-.207,-.4217,-2.7771;-1.0917,-.1597,-2.417;-1.6505,1.9441,.6078;-1.8826,2.873,.705;.1158,.3011,-3.3234;-.7104,1.9095,.3433;-2.4368,-.0084,-1.3414;-2.3608,-.78,-.7566;-1.3555,-1.8901,.5749;-1.4155,-1.3256,1.3983;-1.2697,-.1208,2.5154;-1.5619,.6939,2.069; Optimization 6Agua-BF3 CONF2 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/CONF2/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 4 5 5 6 7 8 9 10 11 11 12 13 13 17 19 20 21 2 3 4 5 16 6 7 19 11 19 17 21 12 15 17 14 16 18 20 21 22 1.3607 1.3961 1.4253 1.5422 1.7432 0.9974 1.0195 1.6728 1.5499 0.9625 0.9728 0.9693 0.9904 0.9619 1.7289 0.9624 0.9772 0.9711 1.0002 1.6494 0.9739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 6 7 7 12 11 14 9 9 12 6 6 8 10 10 20 1 1 1 1 1 1 4 5 5 5 11 11 11 12 13 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 16 6 7 7 12 15 15 17 16 12 18 18 8 20 20 20 22 22 114.5665 111.0247 108.2936 109.8188 105.9434 106.7683 132.639 114.4067 113.9671 106.9872 102.2591 118.5881 107.91 160.7795 107.0701 113.3571 104.2994 104.142 121.0443 103.2099 107.8648 101.7465 104.5154 105.9034 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 4 19 5 5 4 19 6 7 16 20 6 7 16 20 19 11 13 21 19 11 13 21 3 4 8 1 3 4 8 1 -1 -1 -1 -1 -2 -2 -2 -2 181.7895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1012 161.7266 166.0337 168.3871 192.8517 181.767 173.7225 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 3 5 2 2 3 3 4 4 1 1 1 6 6 1 1 7 7 7 15 11 11 18 6 6 8 8 1 1 1 1 1 1 1 1 1 4 5 5 5 5 5 5 5 5 11 11 12 12 12 19 19 19 19 4 4 4 5 5 5 5 5 5 13 11 11 11 11 19 19 19 19 12 12 17 17 17 21 21 21 21 16 16 16 6 7 6 7 6 7 14 12 15 12 15 8 20 8 20 17 17 9 18 9 10 22 10 22 -168.2026 -40.471 73.9564 154.1581 -82.2815 30.8021 154.3625 -86.2209 37.3395 150.8478 -86.986 29.7778 36.6282 153.392 -124.993 -2.2869 112.0758 -125.2181 -19.7846 -145.5761 88.7896 -23.932 112.7216 -26.1698 80.8183 102.3024 -150.7096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00189 0.00275 0.00327 0.00393 0.00679 0.00912 0.01025 0.01138 0.01216 0.01372 0.01487 0.01657 0.01808 0.02065 0.02165 0.02285 0.02761 0.02814 0.03070 0.03255 0.03483 0.04070 0.04758 0.05672 0.05866 0.06353 0.06745 0.07550 0.08056 0.08502 0.09135 0.09438 0.11010 0.11418 0.12856 0.14264 0.16782 0.17443 0.21242 0.23239 0.26786 0.30746 0.36252 0.40558 0.41885 0.42645 0.45281 0.47131 0.48342 0.49441 0.49628 0.50978 0.53871 0.53990 0.54068 0.68887 0.83181 1.26874 1.49013 Angle between quadratic step and forces= 70.88 degrees. 1 2 0.00086888 0.00000086 0.00000047 0.00000005 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2.57136 2.63816 2.69337 2.91434 3.29416 1.88475 1.92654 3.16106 2.92884 1.81890 1.83826 1.83164 1.87157 1.81771 3.26714 1.81865 1.84667 1.83507 1.89012 3.11689 1.84041 1.99956 1.93775 1.89008 1.91670 1.84906 1.86346 2.31499 1.99677 1.98910 1.86728 1.78476 2.06975 1.88338 2.80613 1.86873 1.97845 1.82037 1.81762 2.11262 1.80135 1.88260 1.77581 1.82414 1.84836 3.17283 3.12591 2.82266 2.89783 2.93891 3.36590 3.17243 3.03203 -2.93569 -0.70635 1.29078 2.69057 -1.43608 0.53760 2.69413 -1.50484 0.65170 2.63279 -1.51819 0.51972 0.63928 2.67719 -2.18154 -0.03991 1.95609 -2.18547 -0.34531 -2.54078 1.54967 -0.41769 1.96736 -0.45675 1.41055 1.78551 -2.63038 0.00001 -0.00005 -0.00002 0.00006 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00000 0.00002 0.00002 -0.00003 0.00002 0.00004 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00018 -0.00025 0.00056 0.00077 0.00023 -0.00034 -0.00146 0.00139 -0.00000 -0.00001 -0.00000 -0.00004 -0.00003 0.00034 -0.00001 -0.00002 0.00000 -0.00006 0.00044 -0.00004 -0.00015 0.00016 -0.00018 0.00012 0.00002 0.00003 -0.00106 -0.00007 -0.00017 0.00026 -0.00023 0.00147 -0.00008 -0.00009 -0.00015 -0.00059 -0.00002 0.00038 -0.00127 0.00056 0.00010 0.00012 -0.00021 -0.00024 -0.00001 0.00059 0.00056 -0.00028 0.00031 0.00018 -0.00004 -0.00011 -0.00088 -0.00087 -0.00077 -0.00066 -0.00051 -0.00039 -0.00024 -0.00056 -0.00040 0.00075 -0.00015 0.00039 -0.00010 0.00044 0.00032 0.00008 0.00028 0.00004 -0.00183 -0.00338 0.00166 0.00174 -0.00008 -0.00012 -0.00040 -0.00131 -0.00158 0.00004 -0.00018 -0.00025 0.00056 0.00077 0.00023 -0.00034 -0.00146 0.00139 -0.00000 -0.00001 -0.00000 -0.00004 -0.00003 0.00034 -0.00001 -0.00002 0.00000 -0.00006 0.00044 -0.00004 -0.00015 0.00016 -0.00018 0.00012 0.00002 0.00003 -0.00106 -0.00007 -0.00017 0.00026 -0.00023 0.00147 -0.00008 -0.00009 -0.00015 -0.00059 -0.00002 0.00038 -0.00127 0.00056 0.00010 0.00012 -0.00021 -0.00024 -0.00001 0.00059 0.00056 -0.00028 0.00031 0.00018 -0.00004 -0.00011 -0.00088 -0.00087 -0.00077 -0.00066 -0.00051 -0.00039 -0.00024 -0.00056 -0.00040 0.00075 -0.00015 0.00039 -0.00010 0.00044 0.00032 0.00008 0.00028 0.00004 -0.00183 -0.00338 0.00166 0.00174 -0.00008 -0.00012 -0.00040 -0.00131 -0.00158 2.57140 2.63798 2.69312 2.91489 3.29493 1.88498 1.92620 3.15960 2.93023 1.81890 1.83825 1.83164 1.87153 1.81767 3.26748 1.81865 1.84665 1.83507 1.89006 3.11733 1.84037 1.99941 1.93790 1.88990 1.91682 1.84908 1.86348 2.31392 1.99671 1.98893 1.86754 1.78453 2.07122 1.88331 2.80604 1.86857 1.97787 1.82034 1.81800 2.11135 1.80192 1.88269 1.77593 1.82393 1.84812 3.17281 3.12650 2.82323 2.89756 2.93922 3.36607 3.17239 3.03192 -2.93657 -0.70722 1.29002 2.68990 -1.43659 0.53720 2.69390 -1.50540 0.65130 2.63354 -1.51834 0.52011 0.63919 2.67764 -2.18122 -0.03983 1.95637 -2.18543 -0.34714 -2.54416 1.55133 -0.41595 1.96729 -0.45687 1.41015 1.78421 -2.63196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000017 0.003169 0.000869 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.638461e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 697.2270067210 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) -0.0236069728 0.000000 1.360706 0.000000 1.396055 2.319486 0.000000 1.425271 2.296628 2.308594 0.000000 1.542201 2.355266 2.347372 2.382869 0.000000 2.155058 3.205823 2.449027 2.849473 0.997366 0.000000 2.166805 2.809698 3.224783 2.512727 1.019479 1.621173 0.000000 4.303086 5.420730 4.007039 4.843223 3.303657 2.320604 3.726784 0.000000 4.101320 5.292837 4.515405 3.327749 3.728532 3.385994 3.406791 3.976357 0.000000 3.027825 4.221949 1.992219 3.232116 3.509480 3.050735 4.236211 3.502204 3.989287 0.000000 3.517554 4.063174 4.637792 3.338665 2.555411 2.900250 1.549878 4.518784 3.192568 5.374703 0.000000 3.750287 4.554558 4.698530 3.345612 2.861051 2.926667 2.008696 4.207767 2.295407 5.062230 0.990394 0.000000 3.724598 4.909565 3.835464 2.688354 4.091509 3.888180 4.101499 4.752284 1.936861 3.098117 4.374713 3.726624 0.000000 4.446163 5.525447 4.560783 3.263508 4.961734 4.827345 4.925831 5.686722 2.610914 3.798727 5.078194 4.423826 0.962391 0.000000 3.826133 4.169017 5.077694 3.433990 3.172449 3.681667 2.180387 5.438812 3.610442 5.930091 0.961889 1.578617 4.612347 5.180437 0.000000 2.904486 4.002587 3.207739 1.743194 3.476608 3.485392 3.505728 4.806871 2.293068 2.989160 3.927436 3.470774 0.977217 1.559897 4.088319 0.000000 4.298544 5.430437 4.817169 3.747581 3.575273 3.190432 3.116064 3.650422 0.972767 4.464526 2.683959 1.728894 2.868806 3.577426 3.246539 3.081735 0.000000 4.145799 5.347798 4.462090 3.884050 3.272495 2.653465 3.028082 2.698873 1.534891 3.991264 2.974817 2.180013 3.128382 3.963524 3.727095 3.341704 0.971077 0.000000 3.565337 4.771582 3.394781 3.946065 2.658303 1.672760 3.036222 0.962523 3.123338 2.931154 3.835436 3.466291 3.845704 4.793985 4.707735 3.860924 2.895160 2.004005 0.000000 3.521194 4.815043 3.047174 3.792385 3.039781 2.136169 3.550689 1.586676 3.133222 2.076267 4.439767 4.002623 3.372102 4.281011 5.223616 3.475053 3.206854 2.415593 1.000209 0.000000 3.664640 4.954239 2.834300 3.675111 3.868487 3.232113 4.461255 3.178450 3.547583 0.969263 5.406493 4.935784 2.836943 3.551971 6.015773 3.025420 4.031111 3.511591 2.627423 1.649389 0.000000 3.687122 4.997638 3.127341 3.319838 3.991765 3.471099 4.408862 3.709280 2.925129 1.536605 5.154048 4.590597 1.925103 2.590727 5.660973 2.276097 3.590170 3.285487 2.991970 2.132909 0.973905 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:1.6382,-.2237,.0854;2.9456,.1369,.1956;1.4323,-1.5352,-.3467;.9421,-.0033,1.3094;.9742,.6802,-.9731;.1816,.2748,-1.4226;.6817,1.5894,-.6166;-1.5016,-.4451,-2.8488;-2.2688,.7499,.8653;-.2992,-2.5192,-.2958;-.0665,2.8472,-.1063;-.9579,2.4824,.1243;-1.5769,-.7384,1.8938;-1.8042,-.9302,2.8091;.2757,3.3038,.668;-.6307,-.4947,1.8783;-2.3286,1.4298,.1722;-2.2735,.9305,-.6589;-1.3107,-.2966,-1.9171;-1.3873,-1.1748,-1.4445;-1.2604,-2.4193,-.3695;-1.535,-2.0569,.4918; 0.9198467 0.7639866 0.6170632 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= 1.75D-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 -783.553985871961 -783.553985872 1 7.811722072896e+02 -3.253362221603e+03 9.914326286931e+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= 3.08D+01 1.19D+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= 2.08D+00 2.38D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 4.26D-02 1.99D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.23D-04 1.17D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 1.70D-07 3.76D-05. 46 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 1.87D-10 1.37D-06. 5 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 1.62D-13 3.55D-08. 2 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 1.57D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 383 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.463 1.450 67.727 -0.120 0.927 63.793 77.754 2.018 77.946 -0.152 1.890 78.661 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3653.200S Fri Sep 30 01:39:44 2022 -24.66195 -24.65770 -24.64162 -19.18817 -19.17057 -19.16723 -19.15478 -19.14649 -19.13812 -6.87786 -1.21420 -1.17326 -1.16572 -1.08826 -1.06142 -1.05534 -1.04447 -1.03302 -1.02380 -0.60832 -0.60534 -0.58742 -0.57979 -0.57016 -0.55837 -0.54767 -0.53852 -0.51701 -0.50727 -0.46592 -0.44805 -0.44491 -0.43365 -0.42491 -0.42344 -0.41145 -0.40505 -0.39769 -0.39209 -0.37908 -0.37771 -0.36601 -0.36406 -0.35326 -0.34342 -0.33359 -0.02509 0.00479 0.01043 0.03487 0.05594 0.06056 0.06866 0.08080 0.09386 0.09720 0.12274 0.12660 0.13064 0.13854 0.14204 0.14607 0.15585 0.16330 0.16593 0.17580 0.18142 0.19863 0.20575 0.21169 0.21519 0.22141 0.22541 0.23105 0.23411 0.24018 0.24359 0.24742 0.25560 0.25988 0.27026 0.27999 0.28396 0.28836 0.29924 0.30318 0.31757 0.32964 0.33114 0.33590 0.35208 0.37060 0.38462 0.38890 0.41030 0.41646 0.43548 0.45111 0.46576 0.47854 0.49069 0.50067 0.50378 0.51635 0.52761 0.53088 0.54129 0.54985 0.55878 0.56635 0.59446 0.60351 0.61024 0.62176 0.63456 0.65542 0.66447 0.75977 0.91359 0.92583 0.93347 0.93545 0.94750 0.95606 0.96449 0.98034 0.99780 1.00992 1.02850 1.03751 1.03850 1.04567 1.04836 1.06145 1.07814 1.11986 1.13620 1.16974 1.22481 1.24479 1.25087 1.27122 1.27671 1.29354 1.29652 1.30976 1.32866 1.33273 1.34401 1.35946 1.37324 1.38988 1.39815 1.40474 1.41361 1.41598 1.43146 1.43871 1.44357 1.45285 1.47552 1.48455 1.49299 1.50458 1.53099 1.53804 1.56734 1.58120 1.58879 1.63541 1.64906 1.68348 1.69705 1.72402 1.75035 1.76860 1.77416 1.78793 1.83013 1.96130 1.98168 2.00329 2.01413 2.02083 2.06765 2.09272 2.11628 2.15156 2.19763 2.21698 2.22792 2.26243 2.28643 2.30332 2.33681 2.37075 2.38744 2.44290 2.48812 2.51693 2.54340 2.59934 2.62391 2.66083 2.68218 2.70649 2.71766 2.79303 2.81487 2.85196 3.04256 3.05139 3.09361 3.10560 3.11134 3.11614 3.12999 3.13608 3.15368 3.16558 3.20737 3.26992 3.28071 3.28984 3.31457 3.32814 3.34625 3.41777 3.62577 3.64059 3.67781 3.69736 3.73632 3.75164 3.78219 3.79722 3.79992 3.80823 3.81875 3.83542 3.85152 3.87190 3.88099 3.88665 3.90364 3.91466 3.92661 3.95972 3.98255 4.07564 4.24896 4.25950 4.37413 4.64136 4.65214 4.95904 4.98050 4.99275 5.00145 5.00521 5.08147 5.31805 5.36532 5.38101 5.41894 5.44615 5.47267 5.60924 5.62305 5.63544 5.64652 5.67070 5.70287 6.30856 6.32679 6.34168 6.38311 6.41229 6.44197 6.46190 6.61060 6.65798 14.54594 49.85564 49.87495 49.88966 49.90352 49.91269 49.94831 66.82196 66.83594 66.84842 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 0.926023 -0.247482 -0.422120 -0.417976 -0.795698 0.479199 0.501433 0.318310 0.349067 0.285705 -0.654983 0.383034 -0.679114 0.314500 0.278765 0.299616 -0.594966 0.293724 -0.781323 0.399574 -0.567866 0.332579 -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 0.926023 -0.247482 -0.422120 -0.417976 0.184934 0.006817 -0.064998 0.047825 -0.063439 0.050417 -0.00000 -1.39165542e+00 1.31653850e-01 3.66111519e-01 6.64632827e+01 1.45031996e+00 6.77274713e+01 -1.20158994e-01 9.26967736e-01 6.37929600e+01 -3.8136 -0.0015 -0.0015 -0.0013 3.3727 5.1087 51.6333 53.2025 74.2263 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 51.6318 53.1995 74.2261 78.8715 94.8641 106.2544 141.2007 153.7237 175.9798 196.7037 204.8678 222.1843 248.2407 273.5697 295.2355 316.4959 327.8034 348.1984 365.1566 380.1777 385.2054 440.5861 475.0687 491.7815 501.0384 515.4751 530.8136 552.9563 565.7779 648.0716 707.0045 727.7279 736.0414 780.2322 832.2239 885.5414 919.0442 1009.9727 1037.0549 1123.1190 1181.0218 1298.4024 1622.7918 1648.7187 1663.4655 1692.6480 1705.7422 1779.1646 2808.8359 3107.6204 3235.9463 3338.5062 3587.4498 3646.3566 3672.1278 3727.8364 3768.8513 3871.2267 3878.6032 3879.9868 9.3169 7.2458 4.5697 7.5409 6.7991 7.8530 6.6199 5.1778 5.2216 6.0509 5.9550 6.2809 7.6053 5.6451 1.6986 1.9755 1.3027 3.2858 1.1446 1.6661 2.7321 1.0944 1.4609 4.1978 2.9014 4.3333 1.3370 1.1015 1.1125 1.0988 1.1164 8.2434 1.0650 1.0657 1.0760 9.2026 1.0806 3.8525 1.0817 1.5073 1.8134 1.6737 1.0783 1.0715 1.0691 1.0748 1.0708 1.0665 1.0844 1.0687 1.0650 1.0653 1.0595 1.0556 1.0485 1.0788 1.0728 1.0661 1.0697 1.0672 0.0146 0.0121 0.0148 0.0276 0.0360 0.0522 0.0778 0.0721 0.0953 0.1379 0.1473 0.1827 0.2761 0.2489 0.0872 0.1166 0.0825 0.2347 0.0899 0.1419 0.2389 0.1252 0.1943 0.5982 0.4291 0.6784 0.2220 0.1984 0.2098 0.2719 0.3288 2.5721 0.3399 0.3822 0.4391 4.2519 0.5377 2.3153 0.6854 1.1202 1.4903 1.6624 1.6731 1.7161 1.7431 1.8143 1.8357 1.9890 5.0406 6.0808 6.5705 6.9959 8.0337 8.2696 8.3302 8.8331 8.9786 9.4137 9.4815 9.4655 0.2838 1.4051 8.3929 0.5968 2.7077 0.7779 3.9729 0.7888 0.5783 15.5344 8.2190 11.3720 20.6908 15.9857 53.0318 21.4299 135.1018 2.4746 31.3849 33.0470 50.3751 51.0352 23.5294 19.9100 7.4282 17.0908 103.3649 115.3781 180.0409 219.5000 75.6878 23.9705 277.7254 101.5350 155.1294 292.8751 60.7786 291.7751 128.3667 219.1214 450.5538 177.7017 95.6072 78.1266 46.4281 49.7749 50.6166 143.0831 1707.3268 951.3496 927.0493 995.5059 453.1477 341.6256 162.7084 472.6961 293.6019 78.8517 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30-Sep-2022 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:1.5698,.1154,.2108;2.8668,.1958,-.1926;1.4004,-.1734,1.5661;.8558,1.3028,-.1232;.8951,-1.0401,-.556;.1173,-1.449,-.0843;.5769,-.7866,-1.4908;-1.5329,-2.8016,.8281;-2.3676,.7549,-.7424;-.3071,-.0293,2.5823;-.207,-.4217,-2.7771;-1.0917,-.1597,-2.417;-1.6505,1.9441,.6078;-1.8826,2.873,.705;.1158,.3011,-3.3234;-.7104,1.9095,.3433;-2.4368,-.0084,-1.3414;-2.3608,-.78,-.7566;-1.3555,-1.8901,.5749;-1.4155,-1.3256,1.3983;-1.2697,-.1208,2.5154;-1.5619,.6939,2.069; 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 CONF2 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 46 697.2270067210 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) -0.0236069728 0.000000 1.360706 0.000000 1.396055 2.319486 0.000000 1.425271 2.296628 2.308594 0.000000 1.542201 2.355266 2.347372 2.382869 0.000000 2.155058 3.205823 2.449027 2.849473 0.997366 0.000000 2.166805 2.809698 3.224783 2.512727 1.019479 1.621173 0.000000 4.303086 5.420730 4.007039 4.843223 3.303657 2.320604 3.726784 0.000000 4.101320 5.292837 4.515405 3.327749 3.728532 3.385994 3.406791 3.976357 0.000000 3.027825 4.221949 1.992219 3.232116 3.509480 3.050735 4.236211 3.502204 3.989287 0.000000 3.517554 4.063174 4.637792 3.338665 2.555411 2.900250 1.549878 4.518784 3.192568 5.374703 0.000000 3.750287 4.554558 4.698530 3.345612 2.861051 2.926667 2.008696 4.207767 2.295407 5.062230 0.990394 0.000000 3.724598 4.909565 3.835464 2.688354 4.091509 3.888180 4.101499 4.752284 1.936861 3.098117 4.374713 3.726624 0.000000 4.446163 5.525447 4.560783 3.263508 4.961734 4.827345 4.925831 5.686722 2.610914 3.798727 5.078194 4.423826 0.962391 0.000000 3.826133 4.169017 5.077694 3.433990 3.172449 3.681667 2.180387 5.438812 3.610442 5.930091 0.961889 1.578617 4.612347 5.180437 0.000000 2.904486 4.002587 3.207739 1.743194 3.476608 3.485392 3.505728 4.806871 2.293068 2.989160 3.927436 3.470774 0.977217 1.559897 4.088319 0.000000 4.298544 5.430437 4.817169 3.747581 3.575273 3.190432 3.116064 3.650422 0.972767 4.464526 2.683959 1.728894 2.868806 3.577426 3.246539 3.081735 0.000000 4.145799 5.347798 4.462090 3.884050 3.272495 2.653465 3.028082 2.698873 1.534891 3.991264 2.974817 2.180013 3.128382 3.963524 3.727095 3.341704 0.971077 0.000000 3.565337 4.771582 3.394781 3.946065 2.658303 1.672760 3.036222 0.962523 3.123338 2.931154 3.835436 3.466291 3.845704 4.793985 4.707735 3.860924 2.895160 2.004005 0.000000 3.521194 4.815043 3.047174 3.792385 3.039781 2.136169 3.550689 1.586676 3.133222 2.076267 4.439767 4.002623 3.372102 4.281011 5.223616 3.475053 3.206854 2.415593 1.000209 0.000000 3.664640 4.954239 2.834300 3.675111 3.868487 3.232113 4.461255 3.178450 3.547583 0.969263 5.406493 4.935784 2.836943 3.551971 6.015773 3.025420 4.031111 3.511591 2.627423 1.649389 0.000000 3.687122 4.997638 3.127341 3.319838 3.991765 3.471099 4.408862 3.709280 2.925129 1.536605 5.154048 4.590597 1.925103 2.590727 5.660973 2.276097 3.590170 3.285487 2.991970 2.132909 0.973905 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:1.6382,-.2237,.0854;2.9456,.1369,.1956;1.4323,-1.5352,-.3467;.9421,-.0033,1.3094;.9742,.6802,-.9731;.1816,.2748,-1.4226;.6817,1.5894,-.6166;-1.5016,-.4451,-2.8488;-2.2688,.7499,.8653;-.2992,-2.5192,-.2958;-.0665,2.8472,-.1063;-.9579,2.4824,.1243;-1.5769,-.7384,1.8938;-1.8042,-.9302,2.8091;.2757,3.3038,.668;-.6307,-.4947,1.8783;-2.3286,1.4298,.1722;-2.2735,.9305,-.6589;-1.3107,-.2966,-1.9171;-1.3873,-1.1748,-1.4445;-1.2604,-2.4193,-.3695;-1.535,-2.0569,.4918; 0.9198467 0.7639866 0.6170632 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= 1.75D-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 -783.553985871941 -783.553985872 1 7.811721999528e+02 -3.253362219870e+03 9.914326342966e+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. PT51.700S Fri Sep 30 01:39:52 2022 -24.66195 -24.65770 -24.64162 -19.18817 -19.17057 -19.16723 -19.15478 -19.14649 -19.13812 -6.87786 -1.21420 -1.17326 -1.16572 -1.08826 -1.06142 -1.05534 -1.04447 -1.03302 -1.02380 -0.60832 -0.60534 -0.58742 -0.57979 -0.57016 -0.55837 -0.54767 -0.53852 -0.51701 -0.50727 -0.46592 -0.44805 -0.44491 -0.43365 -0.42491 -0.42344 -0.41145 -0.40505 -0.39769 -0.39209 -0.37908 -0.37771 -0.36601 -0.36406 -0.35326 -0.34342 -0.33359 -0.02509 0.00479 0.01043 0.03487 0.05594 0.06056 0.06866 0.08080 0.09386 0.09720 0.12274 0.12660 0.13064 0.13854 0.14204 0.14607 0.15585 0.16330 0.16593 0.17580 0.18142 0.19863 0.20575 0.21169 0.21519 0.22141 0.22541 0.23105 0.23411 0.24018 0.24359 0.24742 0.25560 0.25988 0.27026 0.27999 0.28396 0.28836 0.29924 0.30318 0.31757 0.32964 0.33114 0.33590 0.35208 0.37060 0.38462 0.38890 0.41030 0.41646 0.43548 0.45111 0.46576 0.47854 0.49069 0.50067 0.50378 0.51635 0.52761 0.53088 0.54129 0.54985 0.55878 0.56635 0.59446 0.60351 0.61024 0.62176 0.63456 0.65542 0.66447 0.75977 0.91359 0.92583 0.93347 0.93545 0.94750 0.95606 0.96449 0.98034 0.99780 1.00993 1.02850 1.03751 1.03850 1.04567 1.04836 1.06145 1.07814 1.11986 1.13620 1.16974 1.22481 1.24479 1.25087 1.27122 1.27671 1.29354 1.29652 1.30976 1.32866 1.33273 1.34401 1.35946 1.37324 1.38988 1.39815 1.40474 1.41361 1.41598 1.43146 1.43871 1.44357 1.45285 1.47552 1.48455 1.49299 1.50458 1.53099 1.53804 1.56734 1.58120 1.58879 1.63541 1.64906 1.68348 1.69705 1.72402 1.75035 1.76860 1.77416 1.78793 1.83013 1.96130 1.98168 2.00329 2.01413 2.02083 2.06765 2.09272 2.11628 2.15156 2.19763 2.21698 2.22792 2.26243 2.28643 2.30332 2.33681 2.37075 2.38744 2.44290 2.48812 2.51693 2.54340 2.59934 2.62391 2.66083 2.68218 2.70649 2.71766 2.79303 2.81487 2.85196 3.04256 3.05139 3.09361 3.10560 3.11134 3.11614 3.12999 3.13608 3.15368 3.16558 3.20737 3.26992 3.28071 3.28984 3.31457 3.32814 3.34625 3.41777 3.62577 3.64059 3.67781 3.69736 3.73632 3.75164 3.78219 3.79722 3.79992 3.80823 3.81875 3.83542 3.85152 3.87190 3.88099 3.88665 3.90364 3.91466 3.92661 3.95972 3.98255 4.07564 4.24896 4.25950 4.37413 4.64136 4.65214 4.95904 4.98050 4.99275 5.00145 5.00521 5.08147 5.31805 5.36532 5.38101 5.41894 5.44615 5.47267 5.60924 5.62305 5.63544 5.64652 5.67070 5.70287 6.30856 6.32679 6.34168 6.38311 6.41229 6.44197 6.46190 6.61060 6.65798 14.54594 49.85564 49.87495 49.88966 49.90352 49.91269 49.94831 66.82196 66.83594 66.84842 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 0.926023 -0.247483 -0.422120 -0.417976 -0.795698 0.479199 0.501433 0.318310 0.349067 0.285705 -0.654983 0.383034 -0.679114 0.314500 0.278765 0.299616 -0.594966 0.293724 -0.781322 0.399574 -0.567867 0.332579 -0.00000 -3.5372 0.3346 0.9306 3.6729 -74.6556 -63.3813 -45.2278 4.5210 -1.1078 1.5267 -13.5674 -2.2930 15.8604 4.5210 -1.1078 1.5267 -13.5073 19.0153 3.2362 20.8315 -8.6131 1.2998 -28.9863 -12.1020 24.3445 5.9939 -1121.5905 -838.4778 -290.7004 32.1911 -3.9128 0.5794 47.9125 -5.3711 -7.0412 -340.6038 -197.5735 -197.5926 -13.8262 -2.5481 19.5746 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-061 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5539859 RMSD=2.007e-09 Dipole=-1.3981855,0.3389044,-0.1352649 Quadrupole=-10.2254256,11.3682417,-1.1428161,-1.4143969,-3.0060457,-2.5548134 PG=C01 [X(B1F3H12O6)] 0 1.5698156791 0.1153630805 0.2108206141 0 2.8668362471 0.1958442294 -0.1926407738 0 1.4004237272 -0.1734078119 1.5661383472 0 0.8557852839 1.302798276 -0.1231780186 0 0.8951188767 -1.0400931518 -0.5560494517 0 0.1173065017 -1.4490442804 -0.0843444372 0 0.5768678188 -0.7865946559 -1.4908176361 0 -1.5329074061 -2.8015818488 0.8281460706 0 -2.3676123897 0.7548526045 -0.7423505851 0 -0.3070576287 -0.0293073985 2.5823473016 0 -0.2070366732 -0.4217024113 -2.777079062 0 -1.0916712304 -0.1596907715 -2.4170081228 0 -1.6505353901 1.9441325327 0.607776721 0 -1.8826226119 2.8730413488 0.7050370459 0 0.1158502376 0.3011395049 -3.3234067618 0 -0.7104248576 1.9095171553 0.3433007148 0 -2.436769547 -0.0084419024 -1.3414115725 0 -2.3608490931 -0.7799574905 -0.7566129866 0 -1.3554613111 -1.8900934177 0.5748637011 0 -1.4155424151 -1.3255566787 1.3983363563 0 -1.2696649312 -0.1208395501 2.515412462 0 -1.5618782134 0.6938875779 2.0689574464 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:1.5698,.1154,.2108;2.8668,.1958,-.1926;1.4004,-.1734,1.5661;.8558,1.3028,-.1232;.8951,-1.0401,-.556;.1173,-1.449,-.0843;.5769,-.7866,-1.4908;-1.5329,-2.8016,.8281;-2.3676,.7549,-.7424;-.3071,-.0293,2.5823;-.207,-.4217,-2.7771;-1.0917,-.1597,-2.417;-1.6505,1.9441,.6078;-1.8826,2.873,.705;.1158,.3011,-3.3234;-.7104,1.9095,.3433;-2.4368,-.0084,-1.3414;-2.3608,-.78,-.7566;-1.3555,-1.8901,.5749;-1.4155,-1.3256,1.3983;-1.2697,-.1208,2.5154;-1.5619,.6939,2.069; 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 CONF2 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 46 697.2270067210 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) -0.0236069728 0.000000 1.360706 0.000000 1.396055 2.319486 0.000000 1.425271 2.296628 2.308594 0.000000 1.542201 2.355266 2.347372 2.382869 0.000000 2.155058 3.205823 2.449027 2.849473 0.997366 0.000000 2.166805 2.809698 3.224783 2.512727 1.019479 1.621173 0.000000 4.303086 5.420730 4.007039 4.843223 3.303657 2.320604 3.726784 0.000000 4.101320 5.292837 4.515405 3.327749 3.728532 3.385994 3.406791 3.976357 0.000000 3.027825 4.221949 1.992219 3.232116 3.509480 3.050735 4.236211 3.502204 3.989287 0.000000 3.517554 4.063174 4.637792 3.338665 2.555411 2.900250 1.549878 4.518784 3.192568 5.374703 0.000000 3.750287 4.554558 4.698530 3.345612 2.861051 2.926667 2.008696 4.207767 2.295407 5.062230 0.990394 0.000000 3.724598 4.909565 3.835464 2.688354 4.091509 3.888180 4.101499 4.752284 1.936861 3.098117 4.374713 3.726624 0.000000 4.446163 5.525447 4.560783 3.263508 4.961734 4.827345 4.925831 5.686722 2.610914 3.798727 5.078194 4.423826 0.962391 0.000000 3.826133 4.169017 5.077694 3.433990 3.172449 3.681667 2.180387 5.438812 3.610442 5.930091 0.961889 1.578617 4.612347 5.180437 0.000000 2.904486 4.002587 3.207739 1.743194 3.476608 3.485392 3.505728 4.806871 2.293068 2.989160 3.927436 3.470774 0.977217 1.559897 4.088319 0.000000 4.298544 5.430437 4.817169 3.747581 3.575273 3.190432 3.116064 3.650422 0.972767 4.464526 2.683959 1.728894 2.868806 3.577426 3.246539 3.081735 0.000000 4.145799 5.347798 4.462090 3.884050 3.272495 2.653465 3.028082 2.698873 1.534891 3.991264 2.974817 2.180013 3.128382 3.963524 3.727095 3.341704 0.971077 0.000000 3.565337 4.771582 3.394781 3.946065 2.658303 1.672760 3.036222 0.962523 3.123338 2.931154 3.835436 3.466291 3.845704 4.793985 4.707735 3.860924 2.895160 2.004005 0.000000 3.521194 4.815043 3.047174 3.792385 3.039781 2.136169 3.550689 1.586676 3.133222 2.076267 4.439767 4.002623 3.372102 4.281011 5.223616 3.475053 3.206854 2.415593 1.000209 0.000000 3.664640 4.954239 2.834300 3.675111 3.868487 3.232113 4.461255 3.178450 3.547583 0.969263 5.406493 4.935784 2.836943 3.551971 6.015773 3.025420 4.031111 3.511591 2.627423 1.649389 0.000000 3.687122 4.997638 3.127341 3.319838 3.991765 3.471099 4.408862 3.709280 2.925129 1.536605 5.154048 4.590597 1.925103 2.590727 5.660973 2.276097 3.590170 3.285487 2.991970 2.132909 0.973905 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:1.6382,-.2237,.0854;2.9456,.1369,.1956;1.4323,-1.5352,-.3467;.9421,-.0033,1.3094;.9742,.6802,-.9731;.1816,.2748,-1.4226;.6817,1.5894,-.6166;-1.5016,-.4451,-2.8488;-2.2688,.7499,.8653;-.2992,-2.5192,-.2958;-.0665,2.8472,-.1063;-.9579,2.4824,.1243;-1.5769,-.7384,1.8938;-1.8042,-.9302,2.8091;.2757,3.3038,.668;-.6307,-.4947,1.8783;-2.3286,1.4298,.1722;-2.2735,.9305,-.6589;-1.3107,-.2966,-1.9171;-1.3873,-1.1748,-1.4445;-1.2604,-2.4193,-.3695;-1.535,-2.0569,.4918; 0.9198467 0.7639866 0.6170632 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= 1.75D-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 -783.553985871941 -783.553985872 1 7.811721999528e+02 -3.253362219870e+03 9.914326342966e+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 7.5491 164.24 0.0259 0.000 46 47 0.69823 -783.276563028 2 Singlet-A 7.8135 158.68 0.0589 0.000 45 47 0.69128 45 49 -0.11365 3 Singlet-A 8.0660 153.71 0.0485 0.000 44 47 0.64789 44 49 0.20717 46 49 0.13240 4 Singlet-A 8.1715 151.73 0.0380 0.000 42 47 0.17413 43 47 0.62457 43 48 -0.19111 46 48 0.10743 5 Singlet-A 8.3166 149.08 0.0492 0.000 42 47 0.60866 42 48 0.21861 43 47 -0.19407 6 Singlet-A 8.4635 146.49 0.0018 0.000 46 48 0.68845 7 Singlet-A 8.5578 144.88 0.0190 0.000 44 47 -0.18593 44 49 0.12133 46 49 0.64519 8 Singlet-A 8.6736 142.94 0.0158 0.000 45 48 0.69261 9 Singlet-A 8.8169 140.62 0.0277 0.000 40 47 0.45674 41 47 -0.43957 44 49 -0.20091 46 49 0.15558 10 Singlet-A 8.8652 139.85 0.0063 0.000 40 47 0.45633 41 47 0.51271 11 Singlet-A 8.9219 138.97 0.0035 0.000 40 47 0.19057 41 47 -0.14594 44 47 -0.17377 44 49 0.60213 46 49 -0.13677 12 Singlet-A 8.9887 137.93 0.0075 0.000 45 47 0.12426 45 49 0.65285 45 50 -0.11183 13 Singlet-A 9.0788 136.56 0.0026 0.000 39 47 0.13751 40 47 -0.12692 42 48 0.26282 43 47 0.10815 43 48 0.11709 44 48 0.56995 14 Singlet-A 9.1129 136.05 0.0105 0.000 37 47 -0.12810 38 47 0.11269 39 47 0.31886 42 47 -0.17561 42 48 0.38224 42 49 -0.11444 43 48 -0.21242 44 48 -0.31296 15 Singlet-A 9.1300 135.80 0.0115 0.000 42 48 0.18330 43 47 0.18416 43 48 0.55272 43 49 0.10222 44 48 -0.25257 16 Singlet-A 9.1868 134.96 0.0090 0.000 39 47 0.55171 42 47 0.14626 42 48 -0.32145 43 48 0.17349 17 Singlet-A 9.3499 132.61 0.0032 0.000 38 47 0.60057 42 48 -0.10141 46 50 0.28833 18 Singlet-A 9.3757 132.24 0.0129 0.000 38 47 -0.29023 45 50 -0.11393 46 50 0.58991 46 53 -0.15845 19 Singlet-A 9.4892 130.66 0.0010 0.000 45 49 0.13385 45 50 0.63133 45 51 -0.16601 20 Singlet-A 9.5145 130.31 0.0238 0.000 37 47 -0.31978 39 47 -0.14912 42 48 -0.13631 42 49 -0.14804 43 49 0.55312 PT3127.700S Fri Sep 30 01:46:54 2022 -24.66195 -24.65770 -24.64162 -19.18817 -19.17057 -19.16723 -19.15478 -19.14649 -19.13812 -6.87786 -1.21420 -1.17326 -1.16572 -1.08826 -1.06142 -1.05534 -1.04447 -1.03302 -1.02380 -0.60832 -0.60534 -0.58742 -0.57979 -0.57016 -0.55837 -0.54767 -0.53852 -0.51701 -0.50727 -0.46592 -0.44805 -0.44491 -0.43365 -0.42491 -0.42344 -0.41145 -0.40505 -0.39769 -0.39209 -0.37908 -0.37771 -0.36601 -0.36406 -0.35326 -0.34342 -0.33359 -0.02509 0.00479 0.01043 0.03487 0.05594 0.06056 0.06866 0.08080 0.09386 0.09720 0.12274 0.12660 0.13064 0.13854 0.14204 0.14607 0.15585 0.16330 0.16593 0.17580 0.18142 0.19863 0.20575 0.21169 0.21519 0.22141 0.22541 0.23105 0.23411 0.24018 0.24359 0.24742 0.25560 0.25988 0.27026 0.27999 0.28396 0.28836 0.29924 0.30318 0.31757 0.32964 0.33114 0.33590 0.35208 0.37060 0.38462 0.38890 0.41030 0.41646 0.43548 0.45111 0.46576 0.47854 0.49069 0.50067 0.50378 0.51635 0.52761 0.53088 0.54129 0.54985 0.55878 0.56635 0.59446 0.60351 0.61024 0.62176 0.63456 0.65542 0.66447 0.75977 0.91359 0.92583 0.93347 0.93545 0.94750 0.95606 0.96449 0.98034 0.99780 1.00993 1.02850 1.03751 1.03850 1.04567 1.04836 1.06145 1.07814 1.11986 1.13620 1.16974 1.22481 1.24479 1.25087 1.27122 1.27671 1.29354 1.29652 1.30976 1.32866 1.33273 1.34401 1.35946 1.37324 1.38988 1.39815 1.40474 1.41361 1.41598 1.43146 1.43871 1.44357 1.45285 1.47552 1.48455 1.49299 1.50458 1.53099 1.53804 1.56734 1.58120 1.58879 1.63541 1.64906 1.68348 1.69705 1.72402 1.75035 1.76860 1.77416 1.78793 1.83013 1.96130 1.98168 2.00329 2.01413 2.02083 2.06765 2.09272 2.11628 2.15156 2.19763 2.21698 2.22792 2.26243 2.28643 2.30332 2.33681 2.37075 2.38744 2.44290 2.48812 2.51693 2.54340 2.59934 2.62391 2.66083 2.68218 2.70649 2.71766 2.79303 2.81487 2.85196 3.04256 3.05139 3.09361 3.10560 3.11134 3.11614 3.12999 3.13608 3.15368 3.16558 3.20737 3.26992 3.28071 3.28984 3.31457 3.32814 3.34625 3.41777 3.62577 3.64059 3.67781 3.69736 3.73632 3.75164 3.78219 3.79722 3.79992 3.80823 3.81875 3.83542 3.85152 3.87190 3.88099 3.88665 3.90364 3.91466 3.92661 3.95972 3.98255 4.07564 4.24896 4.25950 4.37413 4.64136 4.65214 4.95904 4.98050 4.99275 5.00145 5.00521 5.08147 5.31805 5.36532 5.38101 5.41894 5.44615 5.47267 5.60924 5.62305 5.63544 5.64652 5.67070 5.70287 6.30856 6.32679 6.34168 6.38311 6.41229 6.44197 6.46190 6.61060 6.65798 14.54594 49.85564 49.87495 49.88966 49.90352 49.91269 49.94831 66.82196 66.83594 66.84842 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 0.926023 -0.247483 -0.422120 -0.417976 -0.795698 0.479199 0.501433 0.318310 0.349067 0.285705 -0.654983 0.383034 -0.679114 0.314500 0.278765 0.299616 -0.594966 0.293724 -0.781322 0.399574 -0.567867 0.332579 -0.00000 -3.5372 0.3346 0.9306 3.6729 -74.6556 -63.3813 -45.2278 4.5210 -1.1078 1.5267 -13.5674 -2.2930 15.8604 4.5210 -1.1078 1.5267 -13.5073 19.0153 3.2362 20.8315 -8.6131 1.2998 -28.9863 -12.1020 24.3445 5.9939 -1121.5905 -838.4778 -290.7004 32.1911 -3.9128 0.5794 47.9125 -5.3711 -7.0412 -340.6038 -197.5735 -197.5926 -13.8262 -2.5481 19.5746 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-061 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5539859 RMSD=2.007e-09 PG=C01 [X(B1F3H12O6)] 0 1.5698156791 0.1153630805 0.2108206141 0 2.8668362471 0.1958442294 -0.1926407738 0 1.4004237272 -0.1734078119 1.5661383472 0 0.8557852839 1.302798276 -0.1231780186 0 0.8951188767 -1.0400931518 -0.5560494517 0 0.1173065017 -1.4490442804 -0.0843444372 0 0.5768678188 -0.7865946559 -1.4908176361 0 -1.5329074061 -2.8015818488 0.8281460706 0 -2.3676123897 0.7548526045 -0.7423505851 0 -0.3070576287 -0.0293073985 2.5823473016 0 -0.2070366732 -0.4217024113 -2.777079062 0 -1.0916712304 -0.1596907715 -2.4170081228 0 -1.6505353901 1.9441325327 0.607776721 0 -1.8826226119 2.8730413488 0.7050370459 0 0.1158502376 0.3011395049 -3.3234067618 0 -0.7104248576 1.9095171553 0.3433007148 0 -2.436769547 -0.0084419024 -1.3414115725 0 -2.3608490931 -0.7799574905 -0.7566129866 0 -1.3554613111 -1.8900934177 0.5748637011 0 -1.4155424151 -1.3255566787 1.3983363563 0 -1.2696649312 -0.1208395501 2.515412462 0 -1.5618782134 0.6938875779 2.0689574464 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:1.5698,.1154,.2108;2.8668,.1958,-.1926;1.4004,-.1734,1.5661;.8558,1.3028,-.1232;.8951,-1.0401,-.556;.1173,-1.449,-.0843;.5769,-.7866,-1.4908;-1.5329,-2.8016,.8281;-2.3676,.7549,-.7424;-.3071,-.0293,2.5823;-.207,-.4217,-2.7771;-1.0917,-.1597,-2.417;-1.6505,1.9441,.6078;-1.8826,2.873,.705;.1158,.3011,-3.3234;-.7104,1.9095,.3433;-2.4368,-.0084,-1.3414;-2.3608,-.78,-.7566;-1.3555,-1.8901,.5749;-1.4155,-1.3256,1.3983;-1.2697,-.1208,2.5154;-1.5619,.6939,2.069; 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 CONF2 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 46 697.2270067210 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) -0.0236069728 0.000000 1.360706 0.000000 1.396055 2.319486 0.000000 1.425271 2.296628 2.308594 0.000000 1.542201 2.355266 2.347372 2.382869 0.000000 2.155058 3.205823 2.449027 2.849473 0.997366 0.000000 2.166805 2.809698 3.224783 2.512727 1.019479 1.621173 0.000000 4.303086 5.420730 4.007039 4.843223 3.303657 2.320604 3.726784 0.000000 4.101320 5.292837 4.515405 3.327749 3.728532 3.385994 3.406791 3.976357 0.000000 3.027825 4.221949 1.992219 3.232116 3.509480 3.050735 4.236211 3.502204 3.989287 0.000000 3.517554 4.063174 4.637792 3.338665 2.555411 2.900250 1.549878 4.518784 3.192568 5.374703 0.000000 3.750287 4.554558 4.698530 3.345612 2.861051 2.926667 2.008696 4.207767 2.295407 5.062230 0.990394 0.000000 3.724598 4.909565 3.835464 2.688354 4.091509 3.888180 4.101499 4.752284 1.936861 3.098117 4.374713 3.726624 0.000000 4.446163 5.525447 4.560783 3.263508 4.961734 4.827345 4.925831 5.686722 2.610914 3.798727 5.078194 4.423826 0.962391 0.000000 3.826133 4.169017 5.077694 3.433990 3.172449 3.681667 2.180387 5.438812 3.610442 5.930091 0.961889 1.578617 4.612347 5.180437 0.000000 2.904486 4.002587 3.207739 1.743194 3.476608 3.485392 3.505728 4.806871 2.293068 2.989160 3.927436 3.470774 0.977217 1.559897 4.088319 0.000000 4.298544 5.430437 4.817169 3.747581 3.575273 3.190432 3.116064 3.650422 0.972767 4.464526 2.683959 1.728894 2.868806 3.577426 3.246539 3.081735 0.000000 4.145799 5.347798 4.462090 3.884050 3.272495 2.653465 3.028082 2.698873 1.534891 3.991264 2.974817 2.180013 3.128382 3.963524 3.727095 3.341704 0.971077 0.000000 3.565337 4.771582 3.394781 3.946065 2.658303 1.672760 3.036222 0.962523 3.123338 2.931154 3.835436 3.466291 3.845704 4.793985 4.707735 3.860924 2.895160 2.004005 0.000000 3.521194 4.815043 3.047174 3.792385 3.039781 2.136169 3.550689 1.586676 3.133222 2.076267 4.439767 4.002623 3.372102 4.281011 5.223616 3.475053 3.206854 2.415593 1.000209 0.000000 3.664640 4.954239 2.834300 3.675111 3.868487 3.232113 4.461255 3.178450 3.547583 0.969263 5.406493 4.935784 2.836943 3.551971 6.015773 3.025420 4.031111 3.511591 2.627423 1.649389 0.000000 3.687122 4.997638 3.127341 3.319838 3.991765 3.471099 4.408862 3.709280 2.925129 1.536605 5.154048 4.590597 1.925103 2.590727 5.660973 2.276097 3.590170 3.285487 2.991970 2.132909 0.973905 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:1.6382,-.2237,.0854;2.9456,.1369,.1956;1.4323,-1.5352,-.3467;.9421,-.0033,1.3094;.9742,.6802,-.9731;.1816,.2748,-1.4226;.6817,1.5894,-.6166;-1.5016,-.4451,-2.8488;-2.2688,.7499,.8653;-.2992,-2.5192,-.2958;-.0665,2.8472,-.1063;-.9579,2.4824,.1243;-1.5769,-.7384,1.8938;-1.8042,-.9302,2.8091;.2757,3.3038,.668;-.6307,-.4947,1.8783;-2.3286,1.4298,.1722;-2.2735,.9305,-.6589;-1.3107,-.2966,-1.9171;-1.3873,-1.1748,-1.4445;-1.2604,-2.4193,-.3695;-1.535,-2.0569,.4918; 0.9198467 0.7639866 0.6170632 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= 4.27D-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 -783.558830618628 -783.595679280538 -0.036848661910 -783.595876873733 -0.000197593196 -783.596152651021 -0.000275777288 -783.596168504337 -0.000015853315 -783.596169543740 -0.000001039404 -783.596169615817 -0.000000072077 -783.596169626558 -0.000000010741 -783.596169626645 -0.000000000087 -783.596169626687 -0.000000000042 -783.596169627 10 7.810503238030e+02 -3.253584261515e+03 9.917343683371e+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. PT1525.800S Fri Sep 30 01:50:18 2022 -24.65808 -24.65417 -24.63927 -19.18469 -19.16754 -19.16490 -19.15380 -19.14491 -19.13756 -6.86593 -1.20873 -1.16835 -1.16141 -1.08432 -1.05768 -1.05201 -1.04208 -1.02999 -1.02163 -0.60385 -0.60106 -0.58326 -0.57642 -0.56766 -0.55516 -0.54566 -0.53418 -0.51262 -0.50324 -0.46392 -0.44592 -0.44270 -0.43200 -0.42336 -0.42098 -0.40975 -0.40376 -0.39575 -0.39055 -0.37745 -0.37608 -0.36428 -0.36185 -0.35267 -0.34240 -0.33356 -0.02438 0.00467 0.01007 0.03457 0.05547 0.05944 0.06802 0.08003 0.09220 0.09658 0.12254 0.12546 0.13001 0.13597 0.13866 0.14384 0.15339 0.16146 0.16347 0.17244 0.17669 0.19470 0.20025 0.20826 0.20959 0.21955 0.22056 0.22704 0.22908 0.23283 0.23837 0.24147 0.25133 0.25657 0.26278 0.27158 0.27371 0.28002 0.28619 0.29448 0.30253 0.31411 0.32338 0.32653 0.34549 0.35070 0.36562 0.37785 0.39116 0.39721 0.41780 0.42059 0.43262 0.44126 0.44996 0.45995 0.46367 0.47572 0.48142 0.48674 0.49974 0.50619 0.51374 0.52049 0.53236 0.54566 0.55203 0.57078 0.58142 0.58310 0.59224 0.60275 0.61473 0.61759 0.63570 0.64564 0.65702 0.66729 0.67780 0.70198 0.70608 0.73719 0.74149 0.75790 0.76564 0.78832 0.79097 0.81218 0.81952 0.82680 0.84518 0.85202 0.86103 0.87555 0.88331 0.89032 0.90316 0.91207 0.92169 0.93125 0.94325 0.94989 0.96236 0.97140 0.97895 0.98882 0.99436 1.00529 1.02071 1.03036 1.03738 1.05030 1.06442 1.07722 1.08084 1.08209 1.09308 1.10429 1.10608 1.11697 1.12529 1.15280 1.15578 1.17292 1.18597 1.20058 1.20776 1.22189 1.23267 1.24187 1.24865 1.26719 1.27235 1.27504 1.29227 1.29572 1.30783 1.32046 1.32693 1.33000 1.33866 1.36482 1.36784 1.37277 1.37989 1.38917 1.39991 1.40628 1.41504 1.42244 1.43566 1.45806 1.46417 1.48152 1.49184 1.50560 1.51689 1.52936 1.53129 1.53441 1.55810 1.57345 1.57701 1.60323 1.61554 1.61737 1.64975 1.65779 1.67339 1.68192 1.69732 1.72026 1.72353 1.76556 1.78619 1.80149 1.83118 1.84298 1.86519 1.90838 1.91938 1.94608 1.95150 1.98138 2.01465 2.02609 2.04706 2.06648 2.08607 2.11987 2.13841 2.16901 2.19948 2.23554 2.26759 2.28724 2.32812 2.35722 2.43704 2.49678 2.56124 2.59642 2.61035 2.66066 2.67581 2.70699 2.72423 2.76115 2.77490 2.79388 2.81328 2.83102 2.86125 2.88862 2.90014 2.94844 2.97674 3.02936 3.05107 3.13115 3.14536 3.15899 3.17530 3.20952 3.22297 3.26548 3.30072 3.31537 3.33023 3.33399 3.34059 3.36265 3.37474 3.37955 3.40403 3.40759 3.42000 3.42239 3.45725 3.46092 3.46721 3.47529 3.49828 3.50748 3.53752 3.54373 3.55543 3.57421 3.62247 3.64652 3.74755 3.77010 3.79294 3.81042 3.84047 3.89856 3.99861 4.00655 4.01690 4.05042 4.07326 4.10843 4.13054 4.14705 4.16410 4.18313 4.23401 4.24412 4.26075 4.30657 4.31527 4.33304 4.35249 4.36254 4.37707 4.60741 4.61231 4.61673 4.62561 4.64647 4.66863 4.67768 4.68283 4.69958 4.70786 4.71926 4.72947 4.74216 4.75041 4.75801 4.78265 4.80853 4.82167 4.82469 4.84696 4.85550 4.90812 4.93807 4.95769 4.97544 4.98229 5.01962 5.04487 5.05470 5.06415 5.07383 5.08882 5.10998 5.13688 5.14191 5.14775 5.16347 5.17638 5.21285 5.23718 5.25084 5.25658 5.26368 5.27551 5.28788 5.30239 5.31511 5.32578 5.34364 5.35211 5.38761 5.39856 5.40874 5.42636 5.43456 5.44371 5.45036 5.48513 5.49163 5.52489 5.53617 5.54955 5.57543 5.58470 5.60653 5.60988 5.62105 5.63037 5.68149 5.71591 5.72392 5.74222 5.74593 5.75762 5.78511 5.79732 5.81931 5.84995 5.91077 6.08109 6.42010 6.43006 6.49949 6.51318 6.53242 6.56512 6.64023 6.64304 6.65134 6.65520 6.66210 6.71640 6.72214 6.75326 6.80615 6.82824 6.86912 6.88931 6.89661 6.92661 6.94025 6.95304 6.97855 6.98561 6.99554 7.00841 7.02161 7.02927 7.05524 7.07668 7.12448 7.14480 7.18172 7.24560 7.32728 7.35581 7.43978 7.48065 7.49292 7.63228 7.99843 8.02690 14.32599 14.35024 14.35903 14.36350 14.37912 14.39152 14.39653 14.40955 14.41552 14.42039 14.42833 14.44453 14.45426 14.46179 14.47061 14.47466 14.47830 14.56419 14.64324 14.65070 14.66707 14.68025 14.68900 14.77073 14.96994 15.00211 15.01503 15.03348 15.06813 15.07680 16.00518 19.33067 19.34436 19.35613 19.36194 19.36805 19.38753 19.40824 19.41073 19.44259 19.45459 19.50728 19.57369 19.59644 19.60681 19.66921 49.98613 49.99627 50.01975 50.03229 50.04473 50.08647 66.99353 67.06181 67.09418 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 1.073955 -0.381442 -0.352097 -0.420672 -0.893038 0.465917 0.553861 0.276183 0.331101 0.288880 -0.690060 0.441280 -0.647602 0.275039 0.228941 0.359830 -0.614298 0.281164 -0.755132 0.462154 -0.599900 0.315936 -0.00000 -3.5574 0.4204 0.7836 3.6669 -73.5811 -62.4382 -45.3071 4.4263 -1.1001 1.4337 -13.1390 -1.9961 15.1350 4.4263 -1.1001 1.4337 -14.0512 18.9742 2.7875 19.5647 -8.4155 1.5171 -28.2678 -11.5844 22.7116 5.7445 -1112.5647 -828.5434 -293.8049 29.7658 -4.9562 1.9191 46.6767 -4.9176 -7.1626 -335.0916 -196.7087 -197.0715 -13.2731 -1.9976 19.4250 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-061 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5961696 RMSD=3.055e-09 Dipole=-1.4063364,0.277691,-0.1623454 Quadrupole=-9.9038206,10.8531059,-0.9492853,-1.3908472,-2.9409986,-2.4052655 PG=C01 [X(B1F3H12O6)] 0 1.5698156791 0.1153630805 0.2108206141 0 2.8668362471 0.1958442294 -0.1926407738 0 1.4004237272 -0.1734078119 1.5661383472 0 0.8557852839 1.302798276 -0.1231780186 0 0.8951188767 -1.0400931518 -0.5560494517 0 0.1173065017 -1.4490442804 -0.0843444372 0 0.5768678188 -0.7865946559 -1.4908176361 0 -1.5329074061 -2.8015818488 0.8281460706 0 -2.3676123897 0.7548526045 -0.7423505851 0 -0.3070576287 -0.0293073985 2.5823473016 0 -0.2070366732 -0.4217024113 -2.777079062 0 -1.0916712304 -0.1596907715 -2.4170081228 0 -1.6505353901 1.9441325327 0.607776721 0 -1.8826226119 2.8730413488 0.7050370459 0 0.1158502376 0.3011395049 -3.3234067618 0 -0.7104248576 1.9095171553 0.3433007148 0 -2.436769547 -0.0084419024 -1.3414115725 0 -2.3608490931 -0.7799574905 -0.7566129866 0 -1.3554613111 -1.8900934177 0.5748637011 0 -1.4155424151 -1.3255566787 1.3983363563 0 -1.2696649312 -0.1208395501 2.515412462 0 -1.5618782134 0.6938875779 2.0689574464