Gaussian 16 GINC-CIBELES2-162 LAMSABHI Optimization 6Agua-BF3 CONF20 water 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 scrf=(smd,Solvent=Water) 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:1.5883,.5895,-.1181;1.0856,.2196,1.1287;1.3138,1.9255,-.3752;2.9541,.3425,-.1634;.9432,-.2252,-1.2096;.8293,-1.2356,-.9884;.0342,.1078,-1.5696;-.8324,-1.9435,1.9402;-3.6321,-.2068,.1317;-1.0773,1.5997,2.0249;-1.315,.4828,-2.0919;-1.5227,-.1256,-2.8101;.5785,-2.6368,-.6413;-.1255,-2.5818,.0593;-1.9152,.225,-1.3523;1.3619,-2.9715,-.1901;-2.6689,-.1983,.1307;-2.4025,.5923,.6591;-1.3146,-2.3368,1.2056;-1.8503,-1.5992,.8448;-1.7307,1.9699,1.4218;-1.1994,2.3718,.7255; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212317/Gau-32198.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212317/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-BF3 CONF20 water 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 R22 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 17 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 19 17 18 20 21 20 22 1.3942 1.388 1.3887 1.5071 1.0406 1.0328 1.4652 1.4946 0.9627 0.9632 0.9632 0.9639 0.9868 0.9947 0.964 1.6698 1.7166 0.9875 1.7727 1.712 0.9805 0.9637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 15 15 18 8 8 14 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 15 18 20 18 20 20 14 20 20 18 22 22 110.4688 109.6747 110.4797 111.0803 107.5445 107.5326 114.6924 117.0611 106.9127 107.2455 102.8076 105.2145 103.6003 107.6873 105.345 116.2417 106.0388 117.0228 98.4166 109.8855 107.0101 103.1213 104.3049 104.2907 103.6436 103.8086 103.2956 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 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 13 11 17 17 5 5 13 11 17 17 6 7 14 15 18 20 6 7 14 15 18 20 13 11 19 17 21 19 13 11 19 17 21 19 9 8 1 1 1 1 9 8 1 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 176.1313 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 177.6718 175.2748 168.2541 171.898 174.4081 180.4816 183.7337 177.3937 179.5325 176.7125 180.9754 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 12 12 12 6 6 16 16 9 9 15 15 18 18 9 9 15 15 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 20 9 18 20 8 20 8 20 8 14 8 14 8 14 10 22 10 22 10 22 -41.9254 84.5479 -162.5612 -36.0879 77.7374 -155.7893 176.542 -73.5514 -54.0373 55.8693 68.5454 -42.4862 -61.5296 -172.5611 -171.5116 75.951 -33.9978 -60.667 -173.2044 76.8468 -69.5874 38.4523 42.6407 150.6803 -117.52 135.9519 106.8009 0.2728 1.9099 -104.6182 130.7003 -122.3067 -109.4464 -2.4533 2.5011 109.4941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 302 A 292 A 456 302 679.9422303051 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= 1.77D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Berny optimization. local minimum Step number 52 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00119 0.00173 0.00293 0.00385 0.00485 0.00810 0.01106 0.01158 0.01349 0.01518 0.01825 0.02275 0.02489 0.02704 0.03223 0.03378 0.03873 0.03979 0.04434 0.04736 0.05365 0.05789 0.06017 0.06107 0.06637 0.07122 0.07892 0.08374 0.08637 0.09474 0.09700 0.09884 0.10725 0.11204 0.11589 0.11925 0.12267 0.14009 0.16646 0.23055 0.25081 0.25533 0.32314 0.37468 0.39792 0.40840 0.41871 0.45644 0.47106 0.49354 0.49663 0.51629 0.54537 0.54646 0.54771 0.55297 0.55861 0.56891 1.02134 -1.26335606e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.68432 2.63710 2.63892 2.83078 1.94470 1.93750 2.87149 2.89570 1.82426 1.82455 1.83831 1.82545 1.86561 1.87340 1.82554 3.24730 3.29008 1.86648 3.36071 3.29947 1.85804 1.82482 1.91846 1.90456 1.91676 1.95175 1.88394 1.88794 2.00583 2.01743 1.88371 1.92069 1.83801 1.84865 1.85607 1.91134 1.84604 2.06685 1.85824 2.04755 1.77904 1.82211 1.86298 1.91316 1.83368 1.88173 1.76554 1.83039 1.91433 3.09686 3.11611 3.11699 2.94830 2.95732 3.07585 3.10725 3.16164 3.05195 3.12584 3.18618 3.17871 -0.84455 1.36841 -2.93593 -0.72297 1.23241 -2.83781 2.90997 -1.39491 -1.10637 0.87194 1.50993 -0.48011 -0.76023 -2.75026 -3.12076 1.14029 -0.77249 -1.09970 -3.12183 1.24857 -1.77368 0.21411 0.26580 2.25360 -1.50339 2.75091 2.45768 0.42880 0.59231 -1.43658 -3.08744 -1.18473 -0.89691 1.00580 0.96609 2.86880 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00000 -0.00003 0.00001 -0.00000 0.00003 0.00000 -0.00003 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00015 -0.00011 0.00003 0.00007 -0.00015 -0.00003 0.00043 0.00025 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00005 0.00001 0.00036 0.00029 0.00006 0.00007 -0.00030 -0.00002 0.00001 0.00001 0.00002 -0.00005 0.00003 -0.00004 0.00003 0.00025 -0.00011 -0.00017 0.00015 0.00007 -0.00003 -0.00008 -0.00016 0.00005 0.00027 0.00010 0.00011 -0.00052 -0.00028 0.00025 0.00002 -0.00010 0.00016 0.00020 0.00000 0.00005 0.00005 0.00006 -0.00011 0.00021 0.00002 0.00003 0.00014 0.00045 0.00023 0.00008 0.00028 -0.00011 -0.00031 -0.00042 -0.00027 -0.00038 -0.00029 -0.00041 0.00010 0.00013 0.00031 0.00033 0.00010 0.00018 0.00020 0.00029 -0.00018 -0.00007 -0.00013 0.00001 0.00012 0.00006 0.00038 0.00032 0.00012 0.00005 -0.00021 -0.00024 -0.00043 -0.00046 0.00016 0.00013 -0.00064 -0.00052 -0.00051 -0.00039 -0.00090 -0.00078 -0.00005 0.00003 -0.00005 0.00005 0.00002 0.00007 -0.00003 -0.00029 0.00001 -0.00001 0.00005 -0.00000 -0.00004 -0.00000 -0.00001 -0.00008 0.00028 -0.00001 -0.00001 -0.00007 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00025 0.00002 0.00004 -0.00000 0.00024 0.00009 0.00013 0.00016 0.00002 0.00007 -0.00002 -0.00007 -0.00007 -0.00001 0.00010 0.00001 0.00004 0.00021 -0.00021 -0.00002 0.00048 -0.00017 0.00003 -0.00011 -0.00034 0.00025 -0.00004 -0.00015 -0.00026 -0.00016 -0.00004 -0.00015 0.00021 -0.00007 -0.00022 -0.00007 -0.00022 -0.00010 -0.00025 -0.00003 0.00022 -0.00036 -0.00010 -0.00034 -0.00052 -0.00017 -0.00035 0.00010 0.00017 0.00012 0.00023 0.00029 0.00025 -0.00024 -0.00008 0.00001 0.00017 0.00030 0.00015 0.00031 0.00015 0.00036 0.00021 0.00005 0.00010 0.00006 0.00011 0.00010 0.00015 0.00009 -0.00008 -0.00002 0.00012 -0.00013 0.00004 0.00040 -0.00004 0.00002 -0.00000 0.00003 0.00000 -0.00003 -0.00006 0.00000 0.00028 0.00057 0.00005 0.00006 -0.00036 -0.00001 0.00000 0.00000 0.00002 -0.00007 0.00005 -0.00001 0.00001 -0.00000 -0.00009 -0.00013 0.00015 0.00031 0.00006 0.00004 -0.00000 0.00008 0.00034 0.00008 0.00005 -0.00058 -0.00029 0.00035 0.00003 -0.00006 0.00037 -0.00001 -0.00001 0.00053 -0.00012 0.00009 -0.00022 -0.00013 0.00027 -0.00001 -0.00001 0.00019 0.00008 0.00004 0.00013 0.00010 -0.00038 -0.00065 -0.00033 -0.00060 -0.00039 -0.00066 0.00007 0.00035 -0.00005 0.00023 -0.00025 -0.00035 0.00003 -0.00007 -0.00008 0.00009 -0.00001 0.00024 0.00042 0.00031 0.00014 0.00024 0.00012 0.00022 0.00009 -0.00010 -0.00012 -0.00031 0.00052 0.00034 -0.00058 -0.00041 -0.00045 -0.00028 -0.00080 -0.00063 2.68441 2.63703 2.63890 2.83090 1.94457 1.93754 2.87189 2.89567 1.82428 1.82454 1.83833 1.82546 1.86558 1.87335 1.82554 3.24758 3.29065 1.86653 3.36077 3.29910 1.85804 1.82482 1.91846 1.90458 1.91670 1.95180 1.88393 1.88795 2.00583 2.01735 1.88358 1.92084 1.83832 1.84871 1.85611 1.91134 1.84611 2.06719 1.85833 2.04760 1.77846 1.82182 1.86333 1.91319 1.83362 1.88210 1.76554 1.83038 1.91486 3.09674 3.11620 3.11677 2.94817 2.95759 3.07584 3.10724 3.16183 3.05202 3.12588 3.18631 3.17882 -0.84492 1.36777 -2.93626 -0.72357 1.23202 -2.83847 2.91004 -1.39456 -1.10642 0.87217 1.50968 -0.48046 -0.76019 -2.75033 -3.12084 1.14038 -0.77250 -1.09946 -3.12142 1.24888 -1.77354 0.21435 0.26593 2.25382 -1.50330 2.75082 2.45756 0.42849 0.59283 -1.43624 -3.08802 -1.18514 -0.89736 1.00552 0.96529 2.86817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000010 0.001297 0.000469 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.519016e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 17 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 19 17 18 20 21 20 22 1.4205 1.3955 1.3965 1.498 1.0291 1.0253 1.5195 1.5323 0.9654 0.9655 0.9728 0.966 0.9872 0.9914 0.966 1.7184 1.741 0.9877 1.7784 1.746 0.9832 0.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 15 15 18 8 8 14 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 15 18 20 18 20 20 14 20 20 18 22 22 109.9197 109.1233 109.8224 111.8269 107.9421 108.1708 114.9253 115.5903 107.9286 110.0473 105.31 105.9201 106.345 109.5119 105.7701 118.4219 106.4696 117.316 101.9316 104.399 106.7412 109.6159 105.062 107.8153 101.1582 104.8736 109.683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 13 11 17 17 5 5 13 11 17 6 7 14 15 18 20 6 7 14 15 18 13 11 19 17 21 19 13 11 19 17 21 9 8 1 1 1 1 9 8 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.4372 -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 = 0.0 178.5401 178.5902 168.9253 169.4417 176.2334 178.0321 181.1485 174.8638 179.0975 182.5546 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 12 12 12 6 6 16 16 9 9 15 15 18 18 9 9 15 15 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 20 9 18 20 8 20 8 20 8 14 8 14 8 14 10 22 10 22 10 -48.3889 78.4043 -168.2166 -41.4234 70.612 -162.5948 166.729 -79.9223 -63.3903 49.9584 86.5125 -27.5081 -43.5578 -157.5784 -178.8065 65.3338 -44.2604 -63.0082 -178.8679 71.5379 -101.6244 12.2678 15.2293 129.1216 -86.1378 157.6158 140.8148 24.5683 33.9367 -82.3098 -176.8971 -67.8799 -51.3893 57.628 55.353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0217926654 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.5883,.5894,-.1181;1.0856,.2196,1.1287;1.3138,1.9255,-.3752;2.9541,.3425,-.1634;.9432,-.2252,-1.2096;.8293,-1.2356,-.9884;.0342,.1078,-1.5696;-.8324,-1.9435,1.9402;-3.6321,-.2068,.1317;-1.0773,1.5997,2.0249;-1.315,.4828,-2.0919;-1.5227,-.1256,-2.8101;.5785,-2.6368,-.6413;-.1255,-2.5818,.0593;-1.9152,.225,-1.3523;1.3619,-2.9715,-.1901;-2.6689,-.1983,.1307;-2.4025,.5923,.659;-1.3146,-2.3368,1.2056;-1.8503,-1.5992,.8448;-1.7307,1.9699,1.4218;-1.1994,2.3718,.7255; 0.000000 1.394234 0.000000 1.387981 2.285569 0.000000 1.388694 2.275103 2.289432 0.000000 1.507120 2.384464 2.336465 2.336849 0.000000 2.159745 2.581739 3.256269 2.772338 1.040578 0.000000 2.180439 2.898051 2.523474 3.249368 1.032784 1.665753 0.000000 4.063500 3.002673 4.993610 4.897807 4.003280 3.440807 4.156649 0.000000 5.286700 4.840670 5.409754 6.615673 4.767831 4.713516 4.054065 3.758318 0.000000 3.566300 2.717699 3.403545 4.756233 4.227842 4.555699 4.047493 3.552633 3.657166 0.000000 3.512347 4.025400 3.455236 4.686587 2.525648 2.961203 1.494583 4.730476 3.284628 4.272228 0.000000 4.175736 4.736660 4.263944 5.221682 2.941394 3.175295 2.004291 5.132861 3.620800 5.152905 0.963937 0.000000 3.420856 3.398379 4.628811 3.840333 2.504330 1.465160 2.948009 3.022502 4.922526 5.272411 3.927007 3.927398 0.000000 3.609073 3.233876 4.751414 4.252639 2.881950 1.954888 3.148484 2.108295 4.235821 4.717467 3.928682 4.027225 0.994722 0.000000 3.732430 3.893585 3.777942 5.013766 2.897117 3.130221 1.965023 4.088449 2.310066 3.741347 0.986754 1.549870 3.861854 3.615805 0.000000 3.568902 3.463943 4.900747 3.676769 2.959209 1.983497 3.626003 3.226462 5.717244 5.634904 4.766002 4.825352 0.964009 1.557660 4.723110 0.000000 4.336669 3.907286 4.541861 5.656658 3.852818 3.816564 3.208099 3.113334 0.963196 3.058480 2.690133 3.157093 4.133758 3.486457 1.716551 4.903175 0.000000 4.065805 3.539233 4.081429 5.425178 3.918381 4.062049 3.337608 3.246039 1.558387 2.153291 2.960121 3.650269 4.583061 3.952164 2.101906 5.252876 0.987533 0.000000 4.329258 3.507452 5.251196 5.222577 3.922994 3.259303 3.936721 0.962743 3.325791 4.027881 4.338660 4.588974 2.661786 1.669777 3.669707 3.084594 2.750081 3.172075 0.000000 4.188268 3.465263 4.891151 5.279148 3.729866 3.267019 3.506401 1.534491 2.371030 3.496149 3.639410 3.954343 3.030577 2.134883 2.856413 3.643184 1.772705 2.267588 0.980472 0.000000 3.910653 3.328837 3.535618 5.206689 4.346583 4.758016 3.941020 4.048500 3.165093 0.963212 3.838029 4.726919 5.550763 5.015129 3.282487 6.048195 2.692300 1.711999 4.332202 3.617412 0.000000 3.414685 3.164766 2.779785 4.707499 3.883283 4.479611 3.451882 4.497965 3.594394 1.516408 3.394009 4.340752 5.487740 5.112278 3.072214 5.995826 3.019708 2.149043 4.734440 4.025723 0.963656 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:1.6734,-.3294,-.1656;.9246,-.1784,-1.3319;1.7031,-1.6615,.223;2.957,.1608,-.3672;1.0582,.4591,.9619;.72,1.4066,.6958;.296,.0058,1.4911;-1.474,1.5179,-1.9524;-3.5785,-.5067,.4134;-1.0439,-2.0032,-1.7571;-.8603,-.5517,2.2568;-1.0688,.0768,2.9573;.1547,2.6999,.3027;-.6241,2.4522,-.2643;-1.6046,-.4784,1.6131;.781,3.1237,-.2952;-2.643,-.3428,.253;-2.3136,-1.1207,-.2585;-1.9049,1.8884,-1.1753;-2.2275,1.1055,-.6809;-1.5142,-2.4237,-1.0293;-.8157,-2.6545,-.4069; 0.8967775 0.6894057 0.5603679 -24.64432 -24.64200 -24.64181 -19.15254 -19.14157 -19.13718 -19.13560 -19.13470 -19.12822 -6.85875 -1.20479 -1.15977 -1.15683 -1.05723 -1.03776 -1.03057 -1.02608 -1.01291 -1.00869 -0.58665 -0.57245 -0.55206 -0.54384 -0.54263 -0.53710 -0.53579 -0.53047 -0.50642 -0.49777 -0.44122 -0.43764 -0.42337 -0.42021 -0.41357 -0.40635 -0.40462 -0.39541 -0.38620 -0.38404 -0.36948 -0.36134 -0.33816 -0.33685 -0.33526 -0.33130 -0.32591 -0.00697 0.02098 0.02584 0.02964 0.06302 0.07455 0.07628 0.08879 0.10993 0.11442 0.13231 0.13612 0.13947 0.14987 0.15155 0.15806 0.16551 0.16987 0.18321 0.18794 0.19437 0.20860 0.21171 0.21476 0.21665 0.22831 0.23908 0.24263 0.25070 0.25534 0.26194 0.26568 0.27285 0.27828 0.28128 0.29135 0.29525 0.30055 0.30483 0.30803 0.30968 0.32308 0.34352 0.35762 0.36234 0.36848 0.37108 0.39156 0.40140 0.41025 0.42992 0.44084 0.45740 0.47661 0.49748 0.50915 0.51461 0.53027 0.53849 0.54133 0.54790 0.55793 0.56288 0.58357 0.58927 0.59772 0.63685 0.65086 0.65645 0.66953 0.71830 0.75220 0.92421 0.94206 0.95098 0.95303 0.96323 0.97173 0.98519 0.99561 1.01392 1.03253 1.04453 1.05664 1.05893 1.07977 1.08828 1.10453 1.12073 1.12570 1.15875 1.17018 1.22633 1.24761 1.26155 1.27402 1.28380 1.29889 1.30780 1.32520 1.33843 1.35015 1.36035 1.37363 1.38432 1.38663 1.38873 1.40152 1.42057 1.42847 1.43580 1.45241 1.45607 1.46680 1.47732 1.51312 1.51799 1.53002 1.55675 1.57401 1.61565 1.62554 1.63556 1.64877 1.66726 1.67665 1.70399 1.71788 1.73193 1.75498 1.82570 1.84455 1.85446 1.95985 1.98873 1.99563 2.00770 2.02503 2.03002 2.04261 2.07862 2.11442 2.13382 2.27166 2.29053 2.29569 2.33739 2.34830 2.38330 2.39940 2.44841 2.46049 2.60670 2.62069 2.64348 2.64650 2.66108 2.68838 2.72086 2.76141 2.79000 2.81425 2.84901 2.92464 3.07537 3.08933 3.09846 3.10592 3.13309 3.13714 3.14873 3.15504 3.17032 3.18126 3.22975 3.28308 3.30700 3.31193 3.31645 3.33548 3.34415 3.46435 3.59516 3.65500 3.68155 3.70590 3.74540 3.77659 3.79621 3.80316 3.80827 3.81776 3.83242 3.83815 3.87610 3.89434 3.90038 3.91539 3.92967 3.93996 3.94648 3.97203 3.98527 4.10555 4.26326 4.27930 4.40003 4.65076 4.65597 4.99140 4.99817 5.00300 5.02410 5.05930 5.09861 5.35820 5.38238 5.39643 5.41543 5.47086 5.59138 5.59495 5.65312 5.66779 5.66970 5.68005 5.81191 6.31075 6.31742 6.32606 6.39737 6.40837 6.42715 6.44463 6.59060 6.59860 14.57472 49.87011 49.89287 49.90544 49.93329 49.94418 49.96757 66.82642 66.83871 66.85244 1-A. -8.5394 1.6731 0.5608 8.7198 -68.1599 -66.8711 -53.7061 8.9327 -4.6771 0.0714 -5.2476 -3.9587 9.2063 8.9327 -4.6771 0.0714 -86.9727 7.7049 5.6500 29.3061 -5.9302 21.2995 -16.0266 9.4688 -12.0110 -3.8228 -1094.1337 -897.0458 -368.5516 54.4362 -53.8697 47.5522 -54.7157 -20.2891 29.9735 -392.3549 -266.9029 -238.5254 5.4913 -42.8554 -9.9961 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:1.6641,.7742,-.3236;1.1072,.6715,.9791;1.4404,2.0525,-.8368;3.0256,.4694,-.2644;1.0039,-.2121,-1.2375;.9366,-1.1696,-.8665;.0778,.0575,-1.5852;-1.5064,-2.4913,1.8898;-3.7038,-.0459,.1893;-.5113,1.3969,1.4434;-1.3226,.4147,-2.0944;-1.5685,-.1688,-2.824;.7576,-2.5873,-.3499;-.0916,-2.5928,.1617;-1.9344,.1927,-1.3521;1.4518,-2.7871,.2915;-2.744,-.1438,.1521;-2.3685,.5503,.7459;-1.6262,-2.5432,.9333;-2.061,-1.6973,.684;-1.4131,1.6657,1.6902;-1.5113,2.5587,1.3362; 0.000000 1.420479 0.000000 1.395495 2.305622 0.000000 1.396458 2.295114 2.312273 0.000000 1.497984 2.388483 2.340790 2.344943 0.000000 2.145305 2.612416 3.261340 2.722641 1.029093 0.000000 2.149867 2.830670 2.529212 3.256366 1.025280 1.661271 0.000000 5.061164 4.202835 6.063398 5.826340 4.612700 3.913108 4.591551 0.000000 5.454416 4.927964 5.649736 6.764399 4.921988 4.889857 4.178555 3.701461 0.000000 2.871002 1.833475 3.072211 4.035736 3.474491 3.744177 3.363602 4.038347 3.721102 0.000000 3.490831 3.926442 3.449419 4.717972 2.557298 3.020236 1.532340 4.934886 3.331301 3.760212 0.000000 4.194191 4.725387 4.235166 5.297619 3.022576 3.333014 2.072687 5.255290 3.695176 4.666854 0.965989 0.000000 3.481745 3.536712 4.715008 3.807219 2.547646 1.519528 2.997226 3.186110 5.162764 4.549791 4.047592 4.169102 0.000000 3.828119 3.572188 4.992225 4.390365 2.970774 2.034608 3.178719 2.235756 4.419946 4.211510 3.956054 4.119617 0.991363 0.000000 3.787545 3.862046 3.887676 5.085424 2.968239 3.214658 2.030167 4.230486 2.358726 3.360082 0.987238 1.559148 3.997457 3.666895 0.000000 3.620268 3.543037 4.969378 3.659338 3.028100 2.054936 3.674475 3.375360 5.839970 4.763072 4.862269 5.067963 0.966034 1.560954 4.800699 0.000000 4.527803 4.022564 4.828205 5.817093 3.997806 3.954285 3.319861 3.172094 0.965509 3.004418 2.716449 3.199881 4.299301 3.610103 1.741038 4.960959 0.000000 4.178003 3.485620 4.389663 5.488493 3.985953 4.059675 3.414847 3.362056 1.564761 2.156901 3.029772 3.728385 4.562663 3.924865 2.172051 5.093048 0.987699 0.000000 4.838489 4.219891 5.801514 5.670046 4.130840 3.419603 4.001271 0.965356 3.332706 4.126456 4.243645 4.445052 2.707560 1.718397 3.578126 3.153600 2.759857 3.186839 0.000000 4.582644 3.966875 5.351102 5.609670 3.910510 3.415881 3.578210 1.546601 2.381360 3.542972 3.567318 3.858134 3.131424 2.225645 2.780985 3.698867 1.778411 2.269412 0.983234 0.000000 3.784109 2.801105 3.831218 4.995410 4.235493 4.482881 3.941787 4.162847 3.229509 0.972790 3.987072 4.875176 5.192508 4.713517 3.420119 5.476414 2.722447 1.746002 4.281682 3.569587 0.000000 4.002801 3.247423 3.700105 5.245066 4.541700 4.974288 4.161228 5.080294 3.592553 1.536571 4.049855 4.974851 5.871312 5.471069 3.606092 6.200690 3.197741 2.262027 5.119050 4.340640 0.965651 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:1.8183,-.0741,-.1127;1.0366,-.3398,-1.2686;2.217,-1.2741,.4777;2.9121,.7163,-.4719;1.0027,.6844,.8889;.4952,1.4955,.5099;.3399,.1247,1.4354;-2.7335,1.4666,-1.7007;-3.4308,-1.4195,.5094;-.2186,-1.6737,-1.3517;-.6852,-.6774,2.244;-1.0028,-.1521,2.9899;-.3216,2.6701,-.0021;-1.1821,2.2942,-.3199;-1.4603,-.7906,1.6431;.106,3.0442,-.7834;-2.599,-.9606,.337;-2.096,-1.5227,-.3006;-2.6856,1.5777,-.743;-2.6966,.6643,-.379;-.9693,-2.2911,-1.3908;-.6394,-3.1078,-.9952; 0.9319810 0.6287127 0.5286187 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= 1.93D-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 -3.35964694e+00 6.58247587e-01 2.20649246e-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 -0.004243579 -0.003955816 -0.005790327 -0.004725296 -0.002725485 0.007549854 -0.002725337 0.009444060 -0.002082368 0.010011411 -0.001930912 -0.000296061 -0.000812750 -0.000878682 -0.000855845 0.000901060 0.003904831 -0.000090134 0.003701509 -0.000354255 0.002189453 0.001493995 0.000548805 0.003066549 -0.002567978 -0.000386737 -0.000159926 0.002661499 -0.001358544 0.002850899 -0.000892392 0.001995199 -0.000999620 -0.000515060 -0.000874388 -0.002585816 -0.000622239 -0.002564803 -0.001063832 -0.000114063 -0.000251380 -0.000076288 -0.000880896 -0.000425073 0.001439313 0.002009341 -0.001674002 0.000661084 0.000517200 -0.001206329 -0.000260284 -0.000124522 0.000782204 0.000361286 -0.000766100 -0.002532723 -0.000255693 -0.001770639 0.002262986 -0.001371094 -0.002224368 0.000219944 0.000816966 0.001689205 0.001961099 -0.003048116 0.010011411 0.002765969 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -783.591650166870 -783.591651726723 -0.000001559854 -783.591651720843 0.000000005880 -783.591651748905 -0.000000028062 -783.591651749242 -0.000000000337 -783.591651749298 -0.000000000056 -783.591651749 6 7.810645922713e+02 -3.201571144204e+03 9.657259107131e+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) PT26342.800S Fri Sep 30 02:40:43 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 0.976095 -0.405162 -0.456521 -0.415770 -0.960106 0.583836 0.589599 0.297679 0.346043 0.306156 -0.744765 0.326626 -0.764975 0.445348 0.436716 0.327906 -0.780598 0.448289 -0.671710 0.398833 -0.589490 0.305971 -0.00000 -24.65360 -24.64919 -24.64738 -19.16496 -19.13701 -19.13568 -19.13511 -19.13380 -19.12708 -6.87014 -1.20792 -1.16426 -1.16251 -1.06543 -1.03284 -1.02693 -1.02110 -1.01315 -1.00664 -0.59465 -0.58228 -0.55157 -0.54837 -0.54269 -0.53778 -0.53405 -0.52891 -0.51024 -0.49966 -0.44195 -0.43298 -0.42876 -0.42578 -0.41430 -0.40466 -0.40239 -0.39886 -0.39036 -0.38460 -0.37554 -0.36951 -0.33852 -0.33794 -0.33377 -0.32903 -0.32549 -0.00549 0.02258 0.02475 0.03150 0.06095 0.06903 0.07583 0.09379 0.10854 0.11732 0.12987 0.13410 0.14465 0.14790 0.15442 0.15855 0.16263 0.17249 0.17887 0.18488 0.19175 0.19999 0.20544 0.21226 0.22023 0.23077 0.23221 0.23664 0.24387 0.25289 0.26013 0.26588 0.26766 0.27296 0.28017 0.28246 0.29190 0.29532 0.30071 0.30699 0.31442 0.31842 0.33728 0.34466 0.34814 0.36530 0.37314 0.37671 0.39043 0.40078 0.41755 0.43272 0.45740 0.47685 0.49688 0.49941 0.50621 0.51233 0.52672 0.53070 0.54572 0.56702 0.57703 0.58101 0.59352 0.61905 0.62814 0.64056 0.64955 0.66531 0.70389 0.76317 0.93701 0.94439 0.95754 0.96372 0.97836 0.98978 0.99925 1.01636 1.02453 1.03267 1.04031 1.05280 1.06991 1.08018 1.09610 1.10126 1.11849 1.13182 1.15527 1.16060 1.23452 1.23943 1.25072 1.26889 1.28637 1.28963 1.30670 1.32152 1.32934 1.33227 1.34504 1.35516 1.36611 1.36998 1.37623 1.39099 1.39975 1.40779 1.41900 1.43055 1.44554 1.45010 1.46858 1.47283 1.50272 1.51956 1.53114 1.56415 1.59101 1.61305 1.62151 1.62893 1.64207 1.65586 1.66769 1.71737 1.75120 1.75717 1.82077 1.83284 1.84155 1.96740 1.98426 2.00477 2.02146 2.02585 2.02906 2.04515 2.05086 2.09192 2.21910 2.25636 2.26498 2.29372 2.32980 2.35981 2.36268 2.39326 2.41814 2.44984 2.57309 2.59500 2.60941 2.61805 2.64134 2.69914 2.71196 2.74990 2.76055 2.80426 2.82578 2.89769 3.07350 3.09635 3.10674 3.11829 3.12486 3.13695 3.14228 3.15217 3.16840 3.18214 3.21841 3.27042 3.29925 3.30502 3.30979 3.31492 3.32762 3.45525 3.62452 3.67024 3.69326 3.71129 3.72663 3.77099 3.77321 3.79706 3.79940 3.80743 3.82367 3.84210 3.87923 3.88722 3.90547 3.91230 3.91597 3.92658 3.93251 3.95487 3.97174 4.08442 4.23839 4.25382 4.38500 4.63517 4.64920 4.98542 4.99230 5.00268 5.02123 5.05010 5.07992 5.35984 5.38010 5.39239 5.40421 5.46332 5.54979 5.63319 5.64012 5.66029 5.66730 5.67906 5.76790 6.30297 6.30569 6.32544 6.38404 6.39146 6.43094 6.46865 6.57796 6.63858 14.54466 49.86500 49.88488 49.89620 49.92083 49.93827 49.95126 66.82085 66.82854 66.84693 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 0.947285 -0.410296 -0.428006 -0.413406 -0.883610 0.580759 0.569931 0.314212 0.345938 0.326717 -0.755520 0.335677 -0.762879 0.456841 0.437678 0.326107 -0.752981 0.428683 -0.731145 0.417290 -0.664106 0.314833 -0.00000 -3.82614859e+00 -3.40405197e-01 3.08441096e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.7251 -0.8652 0.7840 9.7949 -69.5637 -57.1936 -56.1315 9.7573 -2.4636 -5.4202 -8.6008 3.7694 4.8314 9.7573 -2.4636 -5.4202 -82.3203 -32.4977 22.8528 -1.0128 -34.0242 6.8337 -22.5894 25.8440 -24.0002 14.9567 -1318.4347 -710.7889 -388.1775 118.8663 -9.5678 72.9754 -52.4259 -26.8209 -20.4779 -373.3558 -258.8246 -226.8855 -22.1107 -14.6724 -30.8208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5916517 7.873E-9 1.819E-5 1.7141059,-3.7063956,1.9922898,-8.9202639,3.3719166,-1.3335548 C01 [X(B1F3H12O6)] -3.6384116 -1.1901886 0.4425343 0.000022510 -0.000014310 0.000008234 -0.000008193 0.000007242 -0.000004379 -0.000010375 0.000016326 -0.000012695 -0.000012851 0.000000727 -0.000002929 0.000013905 -0.000008324 -0.000018870 0.000010710 -0.000012807 0.000019302 -0.000047514 0.000013772 -0.000033130 0.000006944 0.000003166 0.000017485 0.000000558 -0.000009068 0.000006898 0.000019178 -0.000000572 -0.000022140 0.000019088 -0.000035252 0.000051182 0.000001807 -0.000010993 -0.000003934 0.000004143 0.000024848 0.000010999 0.000001270 -0.000016815 0.000020422 0.000017269 0.000015906 -0.000040883 -0.000001148 -0.000006337 0.000011779 -0.000033731 -0.000015594 0.000022615 0.000022686 0.000003772 -0.000014102 0.000019934 0.000019689 -0.000014960 -0.000014522 0.000001268 0.000011711 -0.000038085 0.000011985 -0.000004645 0.000006419 0.000011372 -0.000007960 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:1.6641,.7742,-.3236;1.1072,.6715,.9791;1.4404,2.0525,-.8368;3.0256,.4694,-.2644;1.0039,-.2121,-1.2375;.9366,-1.1696,-.8665;.0778,.0575,-1.5852;-1.5064,-2.4913,1.8898;-3.7038,-.0459,.1893;-.5113,1.3969,1.4434;-1.3226,.4147,-2.0944;-1.5685,-.1688,-2.824;.7576,-2.5873,-.3499;-.0916,-2.5928,.1617;-1.9344,.1927,-1.3521;1.4518,-2.7871,.2915;-2.744,-.1438,.1521;-2.3685,.5503,.7459;-1.6262,-2.5432,.9333;-2.061,-1.6973,.684;-1.4131,1.6657,1.6902;-1.5113,2.5587,1.3362; Gaussian 16 GINC-CIBELES2-162 LAMSABHI Optimization 6Agua-BF3 CONF20 water 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:1.6641,.7742,-.3236;1.1072,.6715,.9791;1.4404,2.0525,-.8368;3.0256,.4694,-.2644;1.0039,-.2121,-1.2375;.9366,-1.1696,-.8665;.0778,.0575,-1.5852;-1.5064,-2.4913,1.8898;-3.7038,-.0459,.1893;-.5113,1.3969,1.4434;-1.3226,.4147,-2.0944;-1.5685,-.1688,-2.824;.7576,-2.5873,-.3499;-.0916,-2.5928,.1617;-1.9344,.1927,-1.3521;1.4518,-2.7871,.2915;-2.744,-.1438,.1521;-2.3685,.5503,.7459;-1.6262,-2.5432,.9333;-2.061,-1.6973,.684;-1.4131,1.6657,1.6902;-1.5113,2.5587,1.3362; Optimization 6Agua-BF3 CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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/water/CONF20/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 5 5 6 7 8 9 10 11 11 13 13 14 15 17 17 18 19 21 2 3 4 5 6 7 13 11 19 17 21 12 15 14 16 19 17 18 20 21 20 22 1.4205 1.3955 1.3965 1.498 1.0291 1.0253 1.5195 1.5323 0.9654 0.9655 0.9728 0.966 0.9872 0.9914 0.966 1.7184 1.741 0.9877 1.7784 1.746 0.9832 0.9657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 15 15 18 8 8 14 10 10 18 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 15 18 20 18 20 20 14 20 20 18 22 22 109.9197 109.1233 109.8224 111.8269 107.9421 108.1708 114.9253 115.5903 107.9286 110.0473 105.31 105.9201 106.345 109.5119 105.7701 118.4219 106.4696 117.316 101.9316 104.399 106.7412 109.6159 105.062 107.8153 101.1582 104.8736 109.683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 13 11 17 17 5 5 13 11 17 17 6 7 14 15 18 20 6 7 14 15 18 20 13 11 19 17 21 19 13 11 19 17 21 19 9 8 1 1 1 1 9 8 1 1 1 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 177.4372 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5401 178.5902 168.9253 169.4417 176.2334 178.0321 181.1485 174.8638 179.0975 182.5546 182.1269 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 12 12 12 6 6 16 16 9 9 15 15 18 18 9 9 15 15 20 20 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 20 9 18 20 8 20 8 20 8 14 8 14 8 14 10 22 10 22 10 22 -48.3889 78.4043 -168.2166 -41.4234 70.612 -162.5948 166.729 -79.9223 -63.3903 49.9584 86.5125 -27.5081 -43.5578 -157.5784 -178.8065 65.3338 -44.2604 -63.0082 -178.8679 71.5379 -101.6244 12.2678 15.2293 129.1216 -86.1378 157.6158 140.8148 24.5683 33.9367 -82.3098 -176.8971 -67.8799 -51.3893 57.628 55.353 164.3703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00103 0.00128 0.00182 0.00235 0.00268 0.00328 0.00469 0.00513 0.00752 0.00821 0.00911 0.00974 0.01114 0.01241 0.01357 0.01429 0.01493 0.01574 0.01644 0.01780 0.01899 0.02046 0.02161 0.02272 0.02610 0.02806 0.03315 0.03528 0.03773 0.04451 0.05206 0.05954 0.06481 0.06656 0.07230 0.08008 0.09271 0.09504 0.12959 0.14194 0.18006 0.18977 0.27087 0.29419 0.33383 0.33790 0.34704 0.39640 0.42704 0.43952 0.45049 0.45735 0.48721 0.52395 0.52420 0.52515 0.52600 0.52657 0.71396 Angle between quadratic step and forces= 63.49 degrees. 1 2 3 0.00159873 0.00000176 0.00000000 0.00000123 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.68432 2.63710 2.63892 2.83078 1.94470 1.93750 2.87149 2.89570 1.82426 1.82455 1.83831 1.82545 1.86561 1.87340 1.82554 3.24730 3.29008 1.86648 3.36071 3.29947 1.85804 1.82482 1.91846 1.90456 1.91676 1.95175 1.88394 1.88794 2.00583 2.01743 1.88371 1.92069 1.83801 1.84865 1.85607 1.91134 1.84604 2.06685 1.85824 2.04755 1.77904 1.82211 1.86298 1.91316 1.83368 1.88173 1.76554 1.83039 1.91433 3.09686 3.11611 3.11699 2.94830 2.95732 3.07585 3.10725 3.16164 3.05195 3.12584 3.18618 3.17871 -0.84455 1.36841 -2.93593 -0.72297 1.23241 -2.83781 2.90997 -1.39491 -1.10637 0.87194 1.50993 -0.48011 -0.76023 -2.75026 -3.12076 1.14029 -0.77249 -1.09970 -3.12183 1.24857 -1.77368 0.21411 0.26580 2.25360 -1.50339 2.75091 2.45768 0.42880 0.59231 -1.43658 -3.08744 -1.18473 -0.89691 1.00580 0.96609 2.86880 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00000 -0.00003 0.00001 -0.00000 0.00003 0.00000 -0.00003 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00009 -0.00005 -0.00005 0.00003 0.00040 -0.00007 -0.00176 0.00001 -0.00002 0.00006 0.00001 -0.00021 0.00004 -0.00001 -0.00082 0.00183 0.00001 -0.00070 -0.00025 0.00004 0.00000 -0.00012 0.00002 -0.00001 0.00005 0.00006 -0.00000 -0.00051 -0.00021 -0.00008 0.00042 0.00203 0.00011 -0.00002 0.00089 0.00006 0.00223 0.00006 0.00017 -0.00201 -0.00169 0.00092 -0.00009 0.00009 0.00198 -0.00013 -0.00005 0.00137 -0.00037 0.00025 -0.00037 -0.00084 0.00043 0.00006 -0.00022 -0.00023 -0.00022 -0.00015 -0.00002 0.00037 -0.00156 -0.00236 -0.00145 -0.00225 -0.00155 -0.00234 -0.00133 0.00008 -0.00221 -0.00081 0.00035 -0.00013 0.00121 0.00073 0.00022 0.00068 0.00083 0.00177 0.00223 0.00237 -0.00191 -0.00078 -0.00093 0.00020 0.00245 0.00148 0.00089 -0.00008 0.00344 0.00248 -0.00178 -0.00147 -0.00034 -0.00003 -0.00245 -0.00213 0.00005 0.00009 -0.00005 -0.00005 0.00003 0.00040 -0.00007 -0.00176 0.00001 -0.00002 0.00006 0.00001 -0.00021 0.00004 -0.00001 -0.00082 0.00183 0.00001 -0.00070 -0.00025 0.00004 0.00000 -0.00012 0.00002 -0.00001 0.00005 0.00006 -0.00000 -0.00051 -0.00021 -0.00009 0.00042 0.00203 0.00010 -0.00002 0.00089 0.00006 0.00223 0.00006 0.00017 -0.00200 -0.00169 0.00092 -0.00009 0.00009 0.00198 -0.00013 -0.00005 0.00137 -0.00037 0.00025 -0.00037 -0.00084 0.00043 0.00006 -0.00022 -0.00023 -0.00022 -0.00015 -0.00002 0.00037 -0.00156 -0.00236 -0.00145 -0.00225 -0.00155 -0.00234 -0.00133 0.00008 -0.00221 -0.00081 0.00035 -0.00013 0.00121 0.00073 0.00022 0.00068 0.00082 0.00177 0.00223 0.00237 -0.00191 -0.00078 -0.00093 0.00020 0.00245 0.00148 0.00089 -0.00008 0.00344 0.00248 -0.00178 -0.00147 -0.00034 -0.00003 -0.00245 -0.00213 2.68437 2.63719 2.63887 2.83073 1.94473 1.93790 2.87143 2.89394 1.82427 1.82453 1.83837 1.82546 1.86540 1.87345 1.82553 3.24647 3.29192 1.86649 3.36001 3.29922 1.85808 1.82482 1.91834 1.90458 1.91675 1.95179 1.88401 1.88794 2.00532 2.01722 1.88362 1.92111 1.84004 1.84876 1.85605 1.91223 1.84610 2.06908 1.85830 2.04772 1.77704 1.82041 1.86390 1.91307 1.83377 1.88371 1.76541 1.83034 1.91570 3.09649 3.11636 3.11661 2.94746 2.95774 3.07591 3.10702 3.16141 3.05173 3.12569 3.18616 3.17909 -0.84611 1.36605 -2.93739 -0.72522 1.23087 -2.84016 2.90864 -1.39483 -1.10858 0.87113 1.51028 -0.48024 -0.75901 -2.74953 -3.12054 1.14097 -0.77167 -1.09793 -3.11960 1.25094 -1.77559 0.21333 0.26487 2.25379 -1.50094 2.75240 2.45857 0.42872 0.59575 -1.43410 -3.08922 -1.18619 -0.89725 1.00577 0.96364 2.86667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.005809 0.001599 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.501358e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 302 A 292 A 292 456 302 46 46 671.1985738466 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) -0.0209447767 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.420479 0.000000 1.395495 2.305622 0.000000 1.396458 2.295114 2.312273 0.000000 1.497984 2.388483 2.340790 2.344943 0.000000 2.145305 2.612416 3.261340 2.722641 1.029093 0.000000 2.149867 2.830670 2.529212 3.256366 1.025280 1.661271 0.000000 5.061164 4.202835 6.063398 5.826340 4.612700 3.913108 4.591551 0.000000 5.454416 4.927964 5.649736 6.764399 4.921988 4.889857 4.178555 3.701461 0.000000 2.871002 1.833475 3.072211 4.035736 3.474491 3.744177 3.363602 4.038347 3.721102 0.000000 3.490831 3.926442 3.449419 4.717972 2.557298 3.020236 1.532340 4.934886 3.331301 3.760212 0.000000 4.194191 4.725387 4.235166 5.297619 3.022576 3.333014 2.072687 5.255290 3.695176 4.666854 0.965989 0.000000 3.481745 3.536712 4.715008 3.807219 2.547646 1.519528 2.997226 3.186110 5.162764 4.549791 4.047592 4.169102 0.000000 3.828119 3.572188 4.992225 4.390365 2.970774 2.034608 3.178719 2.235756 4.419946 4.211510 3.956054 4.119617 0.991363 0.000000 3.787545 3.862046 3.887676 5.085424 2.968239 3.214658 2.030167 4.230486 2.358726 3.360082 0.987238 1.559148 3.997457 3.666895 0.000000 3.620268 3.543037 4.969378 3.659338 3.028100 2.054936 3.674475 3.375360 5.839970 4.763072 4.862269 5.067963 0.966034 1.560954 4.800699 0.000000 4.527803 4.022564 4.828205 5.817093 3.997806 3.954285 3.319861 3.172094 0.965509 3.004418 2.716449 3.199881 4.299301 3.610103 1.741038 4.960959 0.000000 4.178003 3.485620 4.389663 5.488493 3.985953 4.059675 3.414847 3.362056 1.564761 2.156901 3.029772 3.728385 4.562663 3.924865 2.172051 5.093048 0.987699 0.000000 4.838489 4.219891 5.801514 5.670046 4.130840 3.419603 4.001271 0.965356 3.332706 4.126456 4.243645 4.445052 2.707560 1.718397 3.578126 3.153600 2.759857 3.186839 0.000000 4.582644 3.966875 5.351102 5.609670 3.910510 3.415881 3.578210 1.546601 2.381360 3.542972 3.567318 3.858134 3.131424 2.225645 2.780985 3.698867 1.778411 2.269412 0.983234 0.000000 3.784109 2.801105 3.831218 4.995410 4.235493 4.482881 3.941787 4.162847 3.229509 0.972790 3.987072 4.875176 5.192508 4.713517 3.420119 5.476414 2.722447 1.746002 4.281682 3.569587 0.000000 4.002801 3.247423 3.700105 5.245066 4.541700 4.974288 4.161228 5.080294 3.592553 1.536571 4.049855 4.974851 5.871312 5.471069 3.606092 6.200690 3.197741 2.262027 5.119050 4.340640 0.965651 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:1.8183,-.0741,-.1127;1.0366,-.3398,-1.2686;2.217,-1.2741,.4777;2.9121,.7163,-.4719;1.0027,.6844,.8889;.4952,1.4955,.5099;.3399,.1247,1.4354;-2.7335,1.4666,-1.7007;-3.4308,-1.4195,.5094;-.2186,-1.6737,-1.3517;-.6852,-.6774,2.244;-1.0028,-.1521,2.9899;-.3216,2.6701,-.0021;-1.1821,2.2942,-.3199;-1.4603,-.7906,1.6431;.106,3.0442,-.7834;-2.599,-.9606,.337;-2.096,-1.5227,-.3006;-2.6856,1.5777,-.743;-2.6966,.6643,-.379;-.9693,-2.2911,-1.3908;-.6394,-3.1078,-.9952; 0.9319810 0.6287127 0.5286187 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= 1.93D-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 -783.591651749310 -783.591651749 1 7.810645970881e+02 -3.201571178057e+03 9.657259397497e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 3.03D+01 8.51D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.64D-14 1.45D-09 XBig12= 1.59D+00 1.31D-01. 66 vectors produced by pass 2 Test12= 1.64D-14 1.45D-09 XBig12= 4.37D-02 2.39D-02. 66 vectors produced by pass 3 Test12= 1.64D-14 1.45D-09 XBig12= 1.24D-04 1.06D-03. 66 vectors produced by pass 4 Test12= 1.64D-14 1.45D-09 XBig12= 2.13D-07 3.87D-05. 44 vectors produced by pass 5 Test12= 1.64D-14 1.45D-09 XBig12= 3.00D-10 1.62D-06. 7 vectors produced by pass 6 Test12= 1.64D-14 1.45D-09 XBig12= 3.23D-13 5.69D-08. 3 vectors produced by pass 7 Test12= 1.64D-14 1.45D-09 XBig12= 3.90D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 384 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.583 1.560 82.657 -0.432 -2.586 79.187 78.284 2.054 77.953 -0.440 -2.825 75.216 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3992.400S Fri Sep 30 02:50:15 2022 -24.65360 -24.64919 -24.64738 -19.16496 -19.13701 -19.13568 -19.13511 -19.13380 -19.12708 -6.87014 -1.20792 -1.16426 -1.16251 -1.06543 -1.03284 -1.02693 -1.02110 -1.01315 -1.00664 -0.59465 -0.58228 -0.55157 -0.54837 -0.54269 -0.53778 -0.53405 -0.52891 -0.51024 -0.49966 -0.44195 -0.43298 -0.42876 -0.42578 -0.41430 -0.40466 -0.40239 -0.39886 -0.39036 -0.38460 -0.37554 -0.36951 -0.33852 -0.33794 -0.33377 -0.32903 -0.32549 -0.00549 0.02258 0.02475 0.03150 0.06095 0.06903 0.07583 0.09379 0.10854 0.11732 0.12987 0.13410 0.14465 0.14790 0.15442 0.15855 0.16263 0.17249 0.17887 0.18488 0.19175 0.19999 0.20544 0.21226 0.22023 0.23077 0.23221 0.23664 0.24387 0.25289 0.26013 0.26588 0.26766 0.27296 0.28017 0.28246 0.29190 0.29532 0.30071 0.30699 0.31442 0.31842 0.33728 0.34466 0.34814 0.36530 0.37314 0.37671 0.39043 0.40078 0.41755 0.43272 0.45740 0.47685 0.49688 0.49941 0.50621 0.51233 0.52672 0.53070 0.54572 0.56702 0.57703 0.58101 0.59352 0.61905 0.62814 0.64056 0.64955 0.66531 0.70389 0.76317 0.93701 0.94439 0.95754 0.96372 0.97836 0.98978 0.99925 1.01636 1.02453 1.03267 1.04031 1.05280 1.06991 1.08018 1.09610 1.10126 1.11849 1.13182 1.15527 1.16060 1.23452 1.23943 1.25072 1.26889 1.28637 1.28963 1.30670 1.32152 1.32934 1.33227 1.34504 1.35516 1.36611 1.36998 1.37623 1.39099 1.39975 1.40779 1.41900 1.43055 1.44554 1.45010 1.46858 1.47283 1.50272 1.51956 1.53114 1.56415 1.59101 1.61305 1.62151 1.62893 1.64207 1.65586 1.66769 1.71737 1.75120 1.75717 1.82077 1.83284 1.84155 1.96740 1.98426 2.00478 2.02146 2.02585 2.02906 2.04515 2.05086 2.09192 2.21910 2.25636 2.26498 2.29372 2.32980 2.35981 2.36268 2.39326 2.41814 2.44984 2.57309 2.59500 2.60941 2.61805 2.64134 2.69914 2.71196 2.74990 2.76055 2.80426 2.82578 2.89769 3.07350 3.09635 3.10674 3.11829 3.12486 3.13695 3.14228 3.15217 3.16840 3.18214 3.21841 3.27042 3.29925 3.30502 3.30979 3.31492 3.32762 3.45525 3.62452 3.67024 3.69326 3.71129 3.72663 3.77099 3.77321 3.79706 3.79940 3.80743 3.82367 3.84210 3.87923 3.88722 3.90547 3.91230 3.91597 3.92658 3.93251 3.95487 3.97174 4.08442 4.23839 4.25382 4.38500 4.63517 4.64920 4.98542 4.99230 5.00268 5.02123 5.05010 5.07992 5.35984 5.38010 5.39239 5.40421 5.46332 5.54979 5.63319 5.64012 5.66029 5.66730 5.67906 5.76790 6.30297 6.30569 6.32544 6.38404 6.39146 6.43093 6.46865 6.57796 6.63858 14.54466 49.86500 49.88488 49.89620 49.92083 49.93827 49.95126 66.82085 66.82854 66.84693 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 0.947286 -0.410296 -0.428006 -0.413407 -0.883610 0.580758 0.569931 0.314212 0.345938 0.326717 -0.755520 0.335677 -0.762879 0.456841 0.437678 0.326107 -0.752981 0.428683 -0.731145 0.417290 -0.664106 0.314833 -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 0.947286 -0.410296 -0.428006 -0.413407 0.267080 0.017835 0.020068 0.021639 0.000356 -0.022555 -0.00000 -3.82614827e+00 -3.40405163e-01 3.08441258e-01 8.35831134e+01 1.55953312e+00 8.26569150e+01 -4.31576934e-01 -2.58585834e+00 7.91865239e+01 -0.0015 -0.0013 -0.0011 6.4315 13.0534 18.1813 27.6472 31.8118 41.8199 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 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6.192967 14.259834 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.7251 -0.8652 0.7840 9.7949 -69.5637 -57.1936 -56.1315 9.7573 -2.4636 -5.4202 -8.6008 3.7694 4.8314 9.7573 -2.4636 -5.4202 -82.3203 -32.4977 22.8528 -1.0128 -34.0242 6.8337 -22.5894 25.8440 -24.0002 14.9567 -1318.4348 -710.7889 -388.1775 118.8663 -9.5678 72.9754 -52.4259 -26.8209 -20.4779 -373.3558 -258.8245 -226.8856 -22.1107 -14.6724 -30.8208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -783.5916517 2.783E-9 1.819E-5 0.1601034 0.1786227 -783.413029 -783.4120848 -783.4788393 1.7141073,-3.7063982,1.9922909,-8.9202657,3.371915,-1.333554 C01 [X(B1F3H12O6)] -3.6384114 -1.1901885 0.442534 2.381821 0.0648605 0.0142703 0.1195221 2.3231564 0.0383973 0.0044753 0.1121061 2.3315338 -0.8576806 0.0391979 0.312077 0.0418538 -0.6301064 -0.0137997 0.2985008 -0.0496368 -1.2299105 -0.6121984 0.0844448 -0.0405667 0.0408431 -1.2029062 0.2256747 -0.0320222 0.2121019 -0.6783477 -1.3121534 0.1219756 -0.0408294 0.1200723 -0.6196405 0.0010108 -0.0414331 -0.0151036 -0.5976258 -1.330359 -0.1119855 -0.3644854 -0.1018172 -1.5545481 0.03219 -0.3720504 0.0213714 -1.0564259 0.3630985 0.0660007 -0.0733793 0.0796309 1.5659644 -0.4172255 -0.0807119 -0.4435631 0.537742 1.4464522 -0.2430604 0.4412665 -0.2731466 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0.000001321 -0.000016825 0.000020393 0.000017266 0.000015904 -0.000040880 -0.000001180 -0.000006333 0.000011755 -0.000033740 -0.000015590 0.000022620 0.000022679 0.000003763 -0.000014109 0.000019926 0.000019634 -0.000014982 -0.000014542 0.000001326 0.000011690 -0.000038096 0.000011996 -0.000004632 0.000006417 0.000011370 -0.000007963 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:1.6641,.7742,-.3236;1.1072,.6715,.9791;1.4404,2.0525,-.8368;3.0256,.4694,-.2644;1.0039,-.2121,-1.2375;.9366,-1.1696,-.8665;.0778,.0575,-1.5852;-1.5064,-2.4913,1.8898;-3.7038,-.0459,.1893;-.5113,1.3969,1.4434;-1.3226,.4147,-2.0944;-1.5685,-.1688,-2.824;.7576,-2.5873,-.3499;-.0916,-2.5928,.1617;-1.9344,.1927,-1.3521;1.4518,-2.7871,.2915;-2.744,-.1438,.1521;-2.3685,.5503,.7459;-1.6262,-2.5432,.9333;-2.061,-1.6973,.684;-1.4131,1.6657,1.6902;-1.5113,2.5587,1.3362; Gaussian 16 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.6641,.7742,-.3236;1.1072,.6715,.9791;1.4404,2.0525,-.8368;3.0256,.4694,-.2644;1.0039,-.2121,-1.2375;.9366,-1.1696,-.8665;.0778,.0575,-1.5852;-1.5064,-2.4913,1.8898;-3.7038,-.0459,.1893;-.5113,1.3969,1.4434;-1.3226,.4147,-2.0944;-1.5685,-.1688,-2.824;.7576,-2.5873,-.3499;-.0916,-2.5928,.1617;-1.9344,.1927,-1.3521;1.4518,-2.7871,.2915;-2.744,-.1438,.1521;-2.3685,.5503,.7459;-1.6262,-2.5432,.9333;-2.061,-1.6973,.684;-1.4131,1.6657,1.6902;-1.5113,2.5587,1.3362; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-BF3 CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 46 671.1985738466 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) -0.0209447767 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420479 0.000000 1.395495 2.305622 0.000000 1.396458 2.295114 2.312273 0.000000 1.497984 2.388483 2.340790 2.344943 0.000000 2.145305 2.612416 3.261340 2.722641 1.029093 0.000000 2.149867 2.830670 2.529212 3.256366 1.025280 1.661271 0.000000 5.061164 4.202835 6.063398 5.826340 4.612700 3.913108 4.591551 0.000000 5.454416 4.927964 5.649736 6.764399 4.921988 4.889857 4.178555 3.701461 0.000000 2.871002 1.833475 3.072211 4.035736 3.474491 3.744177 3.363602 4.038347 3.721102 0.000000 3.490831 3.926442 3.449419 4.717972 2.557298 3.020236 1.532340 4.934886 3.331301 3.760212 0.000000 4.194191 4.725387 4.235166 5.297619 3.022576 3.333014 2.072687 5.255290 3.695176 4.666854 0.965989 0.000000 3.481745 3.536712 4.715008 3.807219 2.547646 1.519528 2.997226 3.186110 5.162764 4.549791 4.047592 4.169102 0.000000 3.828119 3.572188 4.992225 4.390365 2.970774 2.034608 3.178719 2.235756 4.419946 4.211510 3.956054 4.119617 0.991363 0.000000 3.787545 3.862046 3.887676 5.085424 2.968239 3.214658 2.030167 4.230486 2.358726 3.360082 0.987238 1.559148 3.997457 3.666895 0.000000 3.620268 3.543037 4.969378 3.659338 3.028100 2.054936 3.674475 3.375360 5.839970 4.763072 4.862269 5.067963 0.966034 1.560954 4.800699 0.000000 4.527803 4.022564 4.828205 5.817093 3.997806 3.954285 3.319861 3.172094 0.965509 3.004418 2.716449 3.199881 4.299301 3.610103 1.741038 4.960959 0.000000 4.178003 3.485620 4.389663 5.488493 3.985953 4.059675 3.414847 3.362056 1.564761 2.156901 3.029772 3.728385 4.562663 3.924865 2.172051 5.093048 0.987699 0.000000 4.838489 4.219891 5.801514 5.670046 4.130840 3.419603 4.001271 0.965356 3.332706 4.126456 4.243645 4.445052 2.707560 1.718397 3.578126 3.153600 2.759857 3.186839 0.000000 4.582644 3.966875 5.351102 5.609670 3.910510 3.415881 3.578210 1.546601 2.381360 3.542972 3.567318 3.858134 3.131424 2.225645 2.780985 3.698867 1.778411 2.269412 0.983234 0.000000 3.784109 2.801105 3.831218 4.995410 4.235493 4.482881 3.941787 4.162847 3.229509 0.972790 3.987072 4.875176 5.192508 4.713517 3.420119 5.476414 2.722447 1.746002 4.281682 3.569587 0.000000 4.002801 3.247423 3.700105 5.245066 4.541700 4.974288 4.161228 5.080294 3.592553 1.536571 4.049855 4.974851 5.871312 5.471069 3.606092 6.200690 3.197741 2.262027 5.119050 4.340640 0.965651 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:1.8183,-.0741,-.1127;1.0366,-.3398,-1.2686;2.217,-1.2741,.4777;2.9121,.7163,-.4719;1.0027,.6844,.8889;.4952,1.4955,.5099;.3399,.1247,1.4354;-2.7335,1.4666,-1.7007;-3.4308,-1.4195,.5094;-.2186,-1.6737,-1.3517;-.6852,-.6774,2.244;-1.0028,-.1521,2.9899;-.3216,2.6701,-.0021;-1.1821,2.2942,-.3199;-1.4603,-.7906,1.6431;.106,3.0442,-.7834;-2.599,-.9606,.337;-2.096,-1.5227,-.3006;-2.6856,1.5777,-.743;-2.6966,.6643,-.379;-.9693,-2.2911,-1.3908;-.6394,-3.1078,-.9952; 0.9319810 0.6287127 0.5286187 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= 1.93D-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 -783.591651749320 -783.591651749 1 7.810645878335e+02 -3.201571169224e+03 9.657259401711e+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. PT113.700S Fri Sep 30 02:50:32 2022 -24.65360 -24.64919 -24.64738 -19.16496 -19.13701 -19.13568 -19.13511 -19.13380 -19.12708 -6.87014 -1.20792 -1.16426 -1.16251 -1.06543 -1.03284 -1.02693 -1.02110 -1.01315 -1.00664 -0.59465 -0.58228 -0.55157 -0.54837 -0.54269 -0.53778 -0.53405 -0.52891 -0.51024 -0.49966 -0.44195 -0.43298 -0.42876 -0.42578 -0.41430 -0.40466 -0.40239 -0.39886 -0.39036 -0.38460 -0.37554 -0.36951 -0.33852 -0.33794 -0.33377 -0.32903 -0.32549 -0.00549 0.02258 0.02475 0.03150 0.06095 0.06903 0.07583 0.09379 0.10854 0.11732 0.12987 0.13410 0.14465 0.14790 0.15442 0.15855 0.16263 0.17249 0.17887 0.18488 0.19175 0.19999 0.20544 0.21226 0.22023 0.23077 0.23221 0.23664 0.24387 0.25289 0.26013 0.26588 0.26766 0.27296 0.28017 0.28246 0.29190 0.29532 0.30071 0.30699 0.31442 0.31842 0.33728 0.34466 0.34814 0.36530 0.37314 0.37671 0.39043 0.40078 0.41755 0.43272 0.45740 0.47685 0.49688 0.49941 0.50621 0.51233 0.52672 0.53070 0.54572 0.56702 0.57703 0.58101 0.59352 0.61905 0.62814 0.64056 0.64955 0.66531 0.70389 0.76317 0.93701 0.94439 0.95754 0.96372 0.97836 0.98978 0.99925 1.01636 1.02453 1.03267 1.04031 1.05280 1.06991 1.08018 1.09610 1.10126 1.11849 1.13182 1.15527 1.16060 1.23452 1.23943 1.25072 1.26889 1.28637 1.28963 1.30670 1.32152 1.32934 1.33227 1.34504 1.35516 1.36611 1.36998 1.37623 1.39099 1.39975 1.40779 1.41900 1.43055 1.44554 1.45010 1.46858 1.47283 1.50272 1.51956 1.53114 1.56415 1.59101 1.61305 1.62151 1.62893 1.64207 1.65586 1.66769 1.71737 1.75120 1.75717 1.82077 1.83284 1.84155 1.96740 1.98426 2.00478 2.02146 2.02585 2.02906 2.04515 2.05086 2.09192 2.21910 2.25636 2.26498 2.29372 2.32980 2.35981 2.36268 2.39326 2.41814 2.44984 2.57309 2.59500 2.60941 2.61805 2.64134 2.69914 2.71196 2.74990 2.76055 2.80426 2.82578 2.89769 3.07350 3.09635 3.10674 3.11829 3.12486 3.13695 3.14228 3.15217 3.16840 3.18214 3.21841 3.27042 3.29925 3.30502 3.30979 3.31492 3.32762 3.45525 3.62452 3.67024 3.69326 3.71129 3.72663 3.77099 3.77321 3.79706 3.79940 3.80743 3.82367 3.84210 3.87923 3.88722 3.90547 3.91230 3.91597 3.92658 3.93251 3.95487 3.97174 4.08442 4.23839 4.25382 4.38500 4.63517 4.64920 4.98542 4.99230 5.00268 5.02123 5.05010 5.07992 5.35984 5.38010 5.39239 5.40421 5.46332 5.54979 5.63319 5.64012 5.66029 5.66730 5.67906 5.76790 6.30297 6.30569 6.32544 6.38404 6.39146 6.43094 6.46865 6.57796 6.63858 14.54466 49.86500 49.88488 49.89620 49.92083 49.93827 49.95126 66.82085 66.82854 66.84693 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 0.947285 -0.410296 -0.428006 -0.413406 -0.883610 0.580759 0.569931 0.314212 0.345938 0.326717 -0.755520 0.335677 -0.762880 0.456841 0.437678 0.326107 -0.752981 0.428683 -0.731145 0.417289 -0.664106 0.314833 0.00000 -9.7251 -0.8652 0.7840 9.7949 -69.5637 -57.1936 -56.1315 9.7573 -2.4636 -5.4202 -8.6008 3.7694 4.8314 9.7573 -2.4636 -5.4202 -82.3203 -32.4977 22.8528 -1.0128 -34.0242 6.8337 -22.5894 25.8440 -24.0002 14.9567 -1318.4348 -710.7889 -388.1775 118.8663 -9.5678 72.9754 -52.4259 -26.8209 -20.4779 -373.3558 -258.8246 -226.8856 -22.1107 -14.6724 -30.8208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-162 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-BF3 CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5916517 RMSD=3.062e-09 Dipole=-3.6384115,-1.1901885,0.4425345 Quadrupole=1.7141058,-3.706395,1.9922892,-8.9202632,3.3719174,-1.3335554 PG=C01 [X(B1F3H12O6)] 0 1.6641330028 0.774210734 -0.323582682 0 1.1072367488 0.6714563545 0.9791335332 0 1.4404435458 2.0524778449 -0.8368089579 0 3.0256322895 0.469386806 -0.2644394046 0 1.0038765333 -0.2120608514 -1.2375229741 0 0.9365715518 -1.1695665151 -0.8664630617 0 0.0777914743 0.0574970276 -1.5852361058 0 -1.5064202272 -2.4913361075 1.8898264671 0 -3.7038361717 -0.0458626464 0.189287104 0 -0.5113279115 1.3969460868 1.4433988937 0 -1.3226358171 0.4147070812 -2.0944221683 0 -1.5685326869 -0.1687594796 -2.823966949 0 0.7575873974 -2.5873415885 -0.3498945179 0 -0.0915717891 -2.592764629 0.1616706866 0 -1.934407815 0.1926672453 -1.3520804488 0 1.451786183 -2.78709574 0.2915162264 0 -2.7440325411 -0.1438452486 0.1520736835 0 -2.3684607761 0.5503278103 0.7458903462 0 -1.6261632323 -2.5431826346 0.9333296076 0 -2.061035003 -1.6973139206 0.6840469051 0 -1.4130905258 1.6656761579 1.6902360239 0 -1.5112726103 2.5586978686 1.3361825873 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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.6641,.7742,-.3236;1.1072,.6715,.9791;1.4404,2.0525,-.8368;3.0256,.4694,-.2644;1.0039,-.2121,-1.2375;.9366,-1.1696,-.8665;.0778,.0575,-1.5852;-1.5064,-2.4913,1.8898;-3.7038,-.0459,.1893;-.5113,1.3969,1.4434;-1.3226,.4147,-2.0944;-1.5685,-.1688,-2.824;.7576,-2.5873,-.3499;-.0916,-2.5928,.1617;-1.9344,.1927,-1.3521;1.4518,-2.7871,.2915;-2.744,-.1438,.1521;-2.3685,.5503,.7459;-1.6262,-2.5432,.9333;-2.061,-1.6973,.684;-1.4131,1.6657,1.6902;-1.5113,2.5587,1.3362; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-BF3 CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 46 671.1985738466 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) -0.0209447767 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420479 0.000000 1.395495 2.305622 0.000000 1.396458 2.295114 2.312273 0.000000 1.497984 2.388483 2.340790 2.344943 0.000000 2.145305 2.612416 3.261340 2.722641 1.029093 0.000000 2.149867 2.830670 2.529212 3.256366 1.025280 1.661271 0.000000 5.061164 4.202835 6.063398 5.826340 4.612700 3.913108 4.591551 0.000000 5.454416 4.927964 5.649736 6.764399 4.921988 4.889857 4.178555 3.701461 0.000000 2.871002 1.833475 3.072211 4.035736 3.474491 3.744177 3.363602 4.038347 3.721102 0.000000 3.490831 3.926442 3.449419 4.717972 2.557298 3.020236 1.532340 4.934886 3.331301 3.760212 0.000000 4.194191 4.725387 4.235166 5.297619 3.022576 3.333014 2.072687 5.255290 3.695176 4.666854 0.965989 0.000000 3.481745 3.536712 4.715008 3.807219 2.547646 1.519528 2.997226 3.186110 5.162764 4.549791 4.047592 4.169102 0.000000 3.828119 3.572188 4.992225 4.390365 2.970774 2.034608 3.178719 2.235756 4.419946 4.211510 3.956054 4.119617 0.991363 0.000000 3.787545 3.862046 3.887676 5.085424 2.968239 3.214658 2.030167 4.230486 2.358726 3.360082 0.987238 1.559148 3.997457 3.666895 0.000000 3.620268 3.543037 4.969378 3.659338 3.028100 2.054936 3.674475 3.375360 5.839970 4.763072 4.862269 5.067963 0.966034 1.560954 4.800699 0.000000 4.527803 4.022564 4.828205 5.817093 3.997806 3.954285 3.319861 3.172094 0.965509 3.004418 2.716449 3.199881 4.299301 3.610103 1.741038 4.960959 0.000000 4.178003 3.485620 4.389663 5.488493 3.985953 4.059675 3.414847 3.362056 1.564761 2.156901 3.029772 3.728385 4.562663 3.924865 2.172051 5.093048 0.987699 0.000000 4.838489 4.219891 5.801514 5.670046 4.130840 3.419603 4.001271 0.965356 3.332706 4.126456 4.243645 4.445052 2.707560 1.718397 3.578126 3.153600 2.759857 3.186839 0.000000 4.582644 3.966875 5.351102 5.609670 3.910510 3.415881 3.578210 1.546601 2.381360 3.542972 3.567318 3.858134 3.131424 2.225645 2.780985 3.698867 1.778411 2.269412 0.983234 0.000000 3.784109 2.801105 3.831218 4.995410 4.235493 4.482881 3.941787 4.162847 3.229509 0.972790 3.987072 4.875176 5.192508 4.713517 3.420119 5.476414 2.722447 1.746002 4.281682 3.569587 0.000000 4.002801 3.247423 3.700105 5.245066 4.541700 4.974288 4.161228 5.080294 3.592553 1.536571 4.049855 4.974851 5.871312 5.471069 3.606092 6.200690 3.197741 2.262027 5.119050 4.340640 0.965651 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:1.8183,-.0741,-.1127;1.0366,-.3398,-1.2686;2.217,-1.2741,.4777;2.9121,.7163,-.4719;1.0027,.6844,.8889;.4952,1.4955,.5099;.3399,.1247,1.4354;-2.7335,1.4666,-1.7007;-3.4308,-1.4195,.5094;-.2186,-1.6737,-1.3517;-.6852,-.6774,2.244;-1.0028,-.1521,2.9899;-.3216,2.6701,-.0021;-1.1821,2.2942,-.3199;-1.4603,-.7906,1.6431;.106,3.0442,-.7834;-2.599,-.9606,.337;-2.096,-1.5227,-.3006;-2.6856,1.5777,-.743;-2.6966,.6643,-.379;-.9693,-2.2911,-1.3908;-.6394,-3.1078,-.9952; 0.9319810 0.6287127 0.5286187 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= 1.93D-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 -783.591651749320 -783.591651749 1 7.810645878335e+02 -3.201571169224e+03 9.657259401711e+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 7.8520 157.90 0.0280 0.000 45 47 0.16991 46 47 0.65175 46 49 -0.16428 -783.303097455 2 Singlet-A 7.9115 156.71 0.0454 0.000 45 47 0.64592 45 48 -0.12765 46 47 -0.16650 3 Singlet-A 8.0400 154.21 0.0477 0.000 42 48 0.10366 44 47 0.66665 45 47 -0.10143 4 Singlet-A 8.1938 151.32 0.0666 0.000 43 47 0.68046 43 50 0.12446 5 Singlet-A 8.1973 151.25 0.0979 0.000 42 47 0.66619 42 49 -0.11273 44 48 0.12146 6 Singlet-A 8.7979 140.93 0.0184 0.000 46 47 -0.13438 46 48 0.52277 46 49 -0.37753 46 52 0.10561 7 Singlet-A 8.8551 140.01 0.0058 0.000 44 49 -0.10668 45 47 0.14093 45 48 0.54288 45 49 -0.23413 46 48 0.19407 46 49 0.10998 8 Singlet-A 8.8774 139.66 0.0107 0.000 45 48 -0.18405 46 47 0.13918 46 48 0.36343 46 49 0.48791 46 51 -0.14150 46 52 -0.11523 9 Singlet-A 8.9496 138.54 0.0131 0.000 41 47 0.26497 42 47 -0.14851 44 48 0.42139 44 49 -0.17927 45 48 -0.17296 45 49 -0.26474 45 50 0.12423 45 51 0.10666 46 48 -0.13036 10 Singlet-A 8.9874 137.95 0.0053 0.000 41 47 0.14124 42 48 0.20979 44 48 0.19092 44 49 -0.13730 45 47 0.10903 45 48 0.21858 45 49 0.51066 45 51 -0.11275 11 Singlet-A 9.0333 137.25 0.0241 0.000 41 47 0.49620 42 48 -0.10053 43 48 0.26555 43 50 -0.12957 44 48 -0.30380 12 Singlet-A 9.0913 136.38 0.0235 0.000 42 48 0.43217 42 49 -0.13841 43 50 0.14641 44 47 -0.12411 44 48 -0.26605 44 49 -0.20481 45 49 -0.23355 45 50 -0.15016 46 50 -0.17456 13 Singlet-A 9.1045 136.18 0.0033 0.000 41 47 -0.12563 42 48 0.26075 46 49 -0.13393 46 50 0.57951 14 Singlet-A 9.1271 135.84 0.0007 0.000 42 48 0.23805 44 48 0.13367 44 49 0.55485 44 50 -0.12527 45 48 0.12218 46 50 -0.21062 15 Singlet-A 9.1456 135.57 0.0152 0.000 41 47 -0.21123 42 48 0.10649 43 48 0.10032 43 50 -0.23624 44 48 -0.13467 44 49 -0.13033 44 50 -0.14158 45 50 0.50295 46 50 -0.18172 16 Singlet-A 9.1674 135.25 0.0098 0.000 41 47 -0.21605 42 49 0.14975 43 48 0.55527 44 48 0.10697 45 50 -0.24480 17 Singlet-A 9.2093 134.63 0.0145 0.000 40 47 0.42524 43 48 -0.12649 43 49 0.23979 43 50 -0.27241 44 49 -0.13594 44 50 -0.25907 45 50 -0.20980 18 Singlet-A 9.2315 134.31 0.0020 0.000 40 47 -0.39253 41 47 -0.10271 42 48 -0.10077 42 49 -0.28141 43 49 0.45209 19 Singlet-A 9.2367 134.23 0.0068 0.000 40 47 0.33852 42 49 -0.22526 43 48 0.19121 43 49 0.25315 43 50 0.34779 44 50 0.14276 45 50 0.21843 20 Singlet-A 9.2407 134.17 0.0044 0.000 41 47 0.11780 42 48 0.16809 42 49 0.43533 43 48 -0.12816 43 49 0.36062 44 50 0.27302 PT3267.900S Fri Sep 30 02:57:51 2022 -24.65360 -24.64919 -24.64738 -19.16496 -19.13701 -19.13568 -19.13511 -19.13380 -19.12708 -6.87014 -1.20792 -1.16426 -1.16251 -1.06543 -1.03284 -1.02693 -1.02110 -1.01315 -1.00664 -0.59465 -0.58228 -0.55157 -0.54837 -0.54269 -0.53778 -0.53405 -0.52891 -0.51024 -0.49966 -0.44195 -0.43298 -0.42876 -0.42578 -0.41430 -0.40466 -0.40239 -0.39886 -0.39036 -0.38460 -0.37554 -0.36951 -0.33852 -0.33794 -0.33377 -0.32903 -0.32549 -0.00549 0.02258 0.02475 0.03150 0.06095 0.06903 0.07583 0.09379 0.10854 0.11732 0.12987 0.13410 0.14465 0.14790 0.15442 0.15855 0.16263 0.17249 0.17887 0.18488 0.19175 0.19999 0.20544 0.21226 0.22023 0.23077 0.23221 0.23664 0.24387 0.25289 0.26013 0.26588 0.26766 0.27296 0.28017 0.28246 0.29190 0.29532 0.30071 0.30699 0.31442 0.31842 0.33728 0.34466 0.34814 0.36530 0.37314 0.37671 0.39043 0.40078 0.41755 0.43272 0.45740 0.47685 0.49688 0.49941 0.50621 0.51233 0.52672 0.53070 0.54572 0.56702 0.57703 0.58101 0.59352 0.61905 0.62814 0.64056 0.64955 0.66531 0.70389 0.76317 0.93701 0.94439 0.95754 0.96372 0.97836 0.98978 0.99925 1.01636 1.02453 1.03267 1.04031 1.05280 1.06991 1.08018 1.09610 1.10126 1.11849 1.13182 1.15527 1.16060 1.23452 1.23943 1.25072 1.26889 1.28637 1.28963 1.30670 1.32152 1.32934 1.33227 1.34504 1.35516 1.36611 1.36998 1.37623 1.39099 1.39975 1.40779 1.41900 1.43055 1.44554 1.45010 1.46858 1.47283 1.50272 1.51956 1.53114 1.56415 1.59101 1.61305 1.62151 1.62893 1.64207 1.65586 1.66769 1.71737 1.75120 1.75717 1.82077 1.83284 1.84155 1.96740 1.98426 2.00478 2.02146 2.02585 2.02906 2.04515 2.05086 2.09192 2.21910 2.25636 2.26498 2.29372 2.32980 2.35981 2.36268 2.39326 2.41814 2.44984 2.57309 2.59500 2.60941 2.61805 2.64134 2.69914 2.71196 2.74990 2.76055 2.80426 2.82578 2.89769 3.07350 3.09635 3.10674 3.11829 3.12486 3.13695 3.14228 3.15217 3.16840 3.18214 3.21841 3.27042 3.29925 3.30502 3.30979 3.31492 3.32762 3.45525 3.62452 3.67024 3.69326 3.71129 3.72663 3.77099 3.77321 3.79706 3.79940 3.80743 3.82367 3.84210 3.87923 3.88722 3.90547 3.91230 3.91597 3.92658 3.93251 3.95487 3.97174 4.08442 4.23839 4.25382 4.38500 4.63517 4.64920 4.98542 4.99230 5.00268 5.02123 5.05010 5.07992 5.35984 5.38010 5.39239 5.40421 5.46332 5.54979 5.63319 5.64012 5.66029 5.66730 5.67906 5.76790 6.30297 6.30569 6.32544 6.38404 6.39146 6.43094 6.46865 6.57796 6.63858 14.54466 49.86500 49.88488 49.89620 49.92083 49.93827 49.95126 66.82085 66.82854 66.84693 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 0.947285 -0.410296 -0.428006 -0.413406 -0.883610 0.580759 0.569931 0.314212 0.345938 0.326717 -0.755520 0.335677 -0.762880 0.456841 0.437678 0.326107 -0.752981 0.428683 -0.731145 0.417289 -0.664106 0.314833 -0.00000 -9.7251 -0.8652 0.7840 9.7949 -69.5637 -57.1936 -56.1315 9.7573 -2.4636 -5.4202 -8.6008 3.7694 4.8314 9.7573 -2.4636 -5.4202 -82.3203 -32.4977 22.8528 -1.0128 -34.0242 6.8337 -22.5894 25.8440 -24.0002 14.9567 -1318.4348 -710.7889 -388.1775 118.8663 -9.5678 72.9754 -52.4259 -26.8209 -20.4779 -373.3558 -258.8246 -226.8856 -22.1107 -14.6724 -30.8208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-162 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-BF3 CONF20 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.5916517 RMSD=3.062e-09 PG=C01 [X(B1F3H12O6)] 0 1.6641330028 0.774210734 -0.323582682 0 1.1072367488 0.6714563545 0.9791335332 0 1.4404435458 2.0524778449 -0.8368089579 0 3.0256322895 0.469386806 -0.2644394046 0 1.0038765333 -0.2120608514 -1.2375229741 0 0.9365715518 -1.1695665151 -0.8664630617 0 0.0777914743 0.0574970276 -1.5852361058 0 -1.5064202272 -2.4913361075 1.8898264671 0 -3.7038361717 -0.0458626464 0.189287104 0 -0.5113279115 1.3969460868 1.4433988937 0 -1.3226358171 0.4147070812 -2.0944221683 0 -1.5685326869 -0.1687594796 -2.823966949 0 0.7575873974 -2.5873415885 -0.3498945179 0 -0.0915717891 -2.592764629 0.1616706866 0 -1.934407815 0.1926672453 -1.3520804488 0 1.451786183 -2.78709574 0.2915162264 0 -2.7440325411 -0.1438452486 0.1520736835 0 -2.3684607761 0.5503278103 0.7458903462 0 -1.6261632323 -2.5431826346 0.9333296076 0 -2.061035003 -1.6973139206 0.6840469051 0 -1.4130905258 1.6656761579 1.6902360239 0 -1.5112726103 2.5586978686 1.3361825873 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:1.6641,.7742,-.3236;1.1072,.6715,.9791;1.4404,2.0525,-.8368;3.0256,.4694,-.2644;1.0039,-.2121,-1.2375;.9366,-1.1696,-.8665;.0778,.0575,-1.5852;-1.5064,-2.4913,1.8898;-3.7038,-.0459,.1893;-.5113,1.3969,1.4434;-1.3226,.4147,-2.0944;-1.5685,-.1688,-2.824;.7576,-2.5873,-.3499;-.0916,-2.5928,.1617;-1.9344,.1927,-1.3521;1.4518,-2.7871,.2915;-2.744,-.1438,.1521;-2.3685,.5503,.7459;-1.6262,-2.5432,.9333;-2.061,-1.6973,.684;-1.4131,1.6657,1.6902;-1.5113,2.5587,1.3362; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-BF3 CONF20 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 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 46 671.1985738466 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) -0.0209447767 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.420479 0.000000 1.395495 2.305622 0.000000 1.396458 2.295114 2.312273 0.000000 1.497984 2.388483 2.340790 2.344943 0.000000 2.145305 2.612416 3.261340 2.722641 1.029093 0.000000 2.149867 2.830670 2.529212 3.256366 1.025280 1.661271 0.000000 5.061164 4.202835 6.063398 5.826340 4.612700 3.913108 4.591551 0.000000 5.454416 4.927964 5.649736 6.764399 4.921988 4.889857 4.178555 3.701461 0.000000 2.871002 1.833475 3.072211 4.035736 3.474491 3.744177 3.363602 4.038347 3.721102 0.000000 3.490831 3.926442 3.449419 4.717972 2.557298 3.020236 1.532340 4.934886 3.331301 3.760212 0.000000 4.194191 4.725387 4.235166 5.297619 3.022576 3.333014 2.072687 5.255290 3.695176 4.666854 0.965989 0.000000 3.481745 3.536712 4.715008 3.807219 2.547646 1.519528 2.997226 3.186110 5.162764 4.549791 4.047592 4.169102 0.000000 3.828119 3.572188 4.992225 4.390365 2.970774 2.034608 3.178719 2.235756 4.419946 4.211510 3.956054 4.119617 0.991363 0.000000 3.787545 3.862046 3.887676 5.085424 2.968239 3.214658 2.030167 4.230486 2.358726 3.360082 0.987238 1.559148 3.997457 3.666895 0.000000 3.620268 3.543037 4.969378 3.659338 3.028100 2.054936 3.674475 3.375360 5.839970 4.763072 4.862269 5.067963 0.966034 1.560954 4.800699 0.000000 4.527803 4.022564 4.828205 5.817093 3.997806 3.954285 3.319861 3.172094 0.965509 3.004418 2.716449 3.199881 4.299301 3.610103 1.741038 4.960959 0.000000 4.178003 3.485620 4.389663 5.488493 3.985953 4.059675 3.414847 3.362056 1.564761 2.156901 3.029772 3.728385 4.562663 3.924865 2.172051 5.093048 0.987699 0.000000 4.838489 4.219891 5.801514 5.670046 4.130840 3.419603 4.001271 0.965356 3.332706 4.126456 4.243645 4.445052 2.707560 1.718397 3.578126 3.153600 2.759857 3.186839 0.000000 4.582644 3.966875 5.351102 5.609670 3.910510 3.415881 3.578210 1.546601 2.381360 3.542972 3.567318 3.858134 3.131424 2.225645 2.780985 3.698867 1.778411 2.269412 0.983234 0.000000 3.784109 2.801105 3.831218 4.995410 4.235493 4.482881 3.941787 4.162847 3.229509 0.972790 3.987072 4.875176 5.192508 4.713517 3.420119 5.476414 2.722447 1.746002 4.281682 3.569587 0.000000 4.002801 3.247423 3.700105 5.245066 4.541700 4.974288 4.161228 5.080294 3.592553 1.536571 4.049855 4.974851 5.871312 5.471069 3.606092 6.200690 3.197741 2.262027 5.119050 4.340640 0.965651 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:1.8183,-.0741,-.1127;1.0366,-.3398,-1.2686;2.217,-1.2741,.4777;2.9121,.7163,-.4719;1.0027,.6844,.8889;.4952,1.4955,.5099;.3399,.1247,1.4354;-2.7335,1.4666,-1.7007;-3.4308,-1.4195,.5094;-.2186,-1.6737,-1.3517;-.6852,-.6774,2.244;-1.0028,-.1521,2.9899;-.3216,2.6701,-.0021;-1.1821,2.2942,-.3199;-1.4603,-.7906,1.6431;.106,3.0442,-.7834;-2.599,-.9606,.337;-2.096,-1.5227,-.3006;-2.6856,1.5777,-.743;-2.6966,.6643,-.379;-.9693,-2.2911,-1.3908;-.6394,-3.1078,-.9952; 0.9319810 0.6287127 0.5286187 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= 5.12D-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 -783.596378751134 -783.629997609869 -0.033618858735 -783.630154696208 -0.000157086340 -783.630312089387 -0.000157393179 -783.630321279959 -0.000009190572 -783.630322068124 -0.000000788166 -783.630322103623 -0.000000035498 -783.630322112621 -0.000000008999 -783.630322112670 -0.000000000049 -783.630322112725 -0.000000000054 -783.630322113 10 7.809556252413e+02 -3.201777882855e+03 9.660029460310e+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. PT1473S Fri Sep 30 03:01:24 2022 -24.65157 -24.64707 -24.64543 -19.16283 -19.13668 -19.13532 -19.13477 -19.13351 -19.12694 -6.85945 -1.20389 -1.16100 -1.15921 -1.06317 -1.03183 -1.02585 -1.01984 -1.01196 -1.00560 -0.59111 -0.58003 -0.55037 -0.54632 -0.54144 -0.53654 -0.53304 -0.52637 -0.50716 -0.49674 -0.44118 -0.43274 -0.42763 -0.42450 -0.41360 -0.40444 -0.40196 -0.39811 -0.38957 -0.38442 -0.37477 -0.36898 -0.33853 -0.33800 -0.33381 -0.32913 -0.32575 -0.00604 0.02181 0.02423 0.03047 0.05918 0.06677 0.07417 0.09052 0.10602 0.11517 0.12779 0.13175 0.14192 0.14458 0.15151 0.15579 0.15949 0.16982 0.17690 0.18220 0.18615 0.19666 0.20242 0.20761 0.21319 0.22146 0.22726 0.23095 0.23830 0.24137 0.25453 0.25957 0.26303 0.26355 0.26802 0.27629 0.28542 0.28713 0.28984 0.29720 0.30593 0.30788 0.33091 0.33223 0.34127 0.35430 0.35716 0.36450 0.37525 0.39198 0.40955 0.41823 0.42656 0.43274 0.44489 0.45258 0.46704 0.47346 0.49040 0.49560 0.50349 0.51334 0.51858 0.53198 0.54184 0.55354 0.55759 0.57649 0.58344 0.58800 0.60218 0.61572 0.62266 0.62419 0.63836 0.64539 0.65615 0.67129 0.68764 0.69358 0.71275 0.73498 0.74078 0.74945 0.77675 0.78934 0.79451 0.82872 0.83546 0.84918 0.85497 0.86759 0.87137 0.88010 0.88921 0.89865 0.90262 0.92282 0.92822 0.94643 0.95126 0.96670 0.97369 0.98656 0.99247 1.00205 1.01349 1.02636 1.03170 1.04594 1.04859 1.05217 1.06989 1.07535 1.07847 1.09254 1.09890 1.11088 1.12782 1.13282 1.14635 1.14840 1.16667 1.17462 1.18947 1.19673 1.20583 1.21860 1.23231 1.24605 1.25623 1.25841 1.26376 1.28067 1.28912 1.29607 1.30004 1.30698 1.31730 1.33447 1.33706 1.34997 1.35582 1.37077 1.37666 1.38572 1.39146 1.39881 1.42266 1.42554 1.43244 1.44226 1.45144 1.46725 1.48387 1.51799 1.52620 1.53406 1.54051 1.55743 1.55864 1.58323 1.58807 1.60295 1.60779 1.62856 1.64057 1.65525 1.66587 1.68308 1.69420 1.70007 1.71960 1.72679 1.75309 1.78309 1.80681 1.81085 1.82240 1.84879 1.86317 1.91142 1.93345 1.99005 2.02347 2.04641 2.05004 2.09599 2.11609 2.18131 2.22034 2.23929 2.25196 2.26497 2.28524 2.30637 2.34045 2.36500 2.38680 2.51912 2.57290 2.61518 2.63227 2.68375 2.71024 2.71703 2.74555 2.76511 2.79696 2.80114 2.81714 2.82792 2.83472 2.86419 2.89488 2.96159 2.97731 3.03572 3.06635 3.11820 3.15112 3.16980 3.19962 3.20737 3.21316 3.24675 3.26651 3.29183 3.29624 3.31143 3.31776 3.34164 3.37574 3.38159 3.39235 3.39898 3.42570 3.44205 3.45188 3.47538 3.48393 3.49402 3.50158 3.53006 3.55712 3.58226 3.59735 3.61559 3.65228 3.66900 3.74347 3.79756 3.81394 3.84108 3.85178 3.89371 4.01908 4.02623 4.03209 4.03984 4.04942 4.09801 4.12103 4.13576 4.14894 4.17660 4.19100 4.24545 4.29109 4.30376 4.32504 4.34856 4.36428 4.38745 4.40980 4.61304 4.62253 4.63246 4.63819 4.64576 4.64879 4.65330 4.66156 4.66743 4.68863 4.70326 4.71694 4.73761 4.74948 4.78620 4.79497 4.81968 4.83038 4.85534 4.86420 4.86603 4.88344 4.92558 4.93742 4.95016 4.98400 5.01929 5.03425 5.04612 5.05564 5.07392 5.07650 5.12616 5.13710 5.15227 5.16575 5.16853 5.19099 5.21786 5.23586 5.25928 5.26794 5.28536 5.29396 5.29459 5.30866 5.33932 5.34477 5.35181 5.38047 5.39352 5.41597 5.43401 5.44583 5.45973 5.46396 5.49081 5.50443 5.55391 5.55920 5.57577 5.58466 5.59008 5.60496 5.63394 5.63749 5.66757 5.69870 5.71742 5.71924 5.72939 5.75811 5.77548 5.80180 5.81383 5.86418 5.89838 5.93200 5.94790 6.08072 6.36437 6.41531 6.46499 6.48870 6.52669 6.54726 6.64124 6.64607 6.64736 6.65008 6.66686 6.71264 6.71672 6.73555 6.76293 6.80241 6.86571 6.90548 6.91882 6.93294 6.94337 6.95706 6.96721 6.98642 7.00403 7.00630 7.01301 7.02488 7.06398 7.06956 7.13686 7.13903 7.17319 7.22527 7.34843 7.35984 7.40467 7.42435 7.43837 7.64807 8.03005 8.04158 14.37444 14.38578 14.39347 14.40050 14.40962 14.41219 14.41307 14.41904 14.42255 14.43517 14.44125 14.44548 14.45862 14.46802 14.47183 14.48816 14.49316 14.57956 14.66230 14.67003 14.67584 14.68280 14.69215 14.77050 14.94713 15.03987 15.04474 15.04977 15.06535 15.07676 15.98140 19.32105 19.33386 19.34544 19.36130 19.36315 19.38019 19.38526 19.40630 19.43878 19.44806 19.46682 19.55527 19.56885 19.60490 19.62963 50.00999 50.01805 50.02544 50.02970 50.07352 50.11547 66.98149 67.06001 67.07112 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 1.234590 -0.448790 -0.434109 -0.473555 -1.212018 0.703448 0.682538 0.290660 0.302873 0.407024 -0.838780 0.308827 -0.836154 0.532305 0.507291 0.296917 -0.764236 0.483760 -0.783992 0.479143 -0.730129 0.292388 -0.00000 -9.6846 -0.7432 0.8587 9.7510 -69.0046 -56.5552 -55.6745 9.5422 -2.3296 -5.1680 -8.5932 3.8562 4.7369 9.5422 -2.3296 -5.1680 -82.0899 -30.8041 22.4700 -1.8447 -32.8180 6.8584 -22.1807 25.0251 -23.2048 14.2231 -1311.6759 -705.4686 -385.7824 114.9946 -10.3531 71.1910 -49.7040 -25.2174 -19.7801 -369.4410 -258.4341 -224.8991 -21.1465 -13.5549 -29.6602 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-162 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-BF3 CONF20water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-783.6303221 RMSD=2.910e-09 Dipole=-3.6121268,-1.2270064,0.4054325 Quadrupole=1.546525,-3.5437193,1.9971943,-8.7985549,3.2325023,-1.2165751 PG=C01 [X(B1F3H12O6)] 0 1.6641330028 0.774210734 -0.323582682 0 1.1072367488 0.6714563545 0.9791335332 0 1.4404435458 2.0524778449 -0.8368089579 0 3.0256322895 0.469386806 -0.2644394046 0 1.0038765333 -0.2120608514 -1.2375229741 0 0.9365715518 -1.1695665151 -0.8664630617 0 0.0777914743 0.0574970276 -1.5852361058 0 -1.5064202272 -2.4913361075 1.8898264671 0 -3.7038361717 -0.0458626464 0.189287104 0 -0.5113279115 1.3969460868 1.4433988937 0 -1.3226358171 0.4147070812 -2.0944221683 0 -1.5685326869 -0.1687594796 -2.823966949 0 0.7575873974 -2.5873415885 -0.3498945179 0 -0.0915717891 -2.592764629 0.1616706866 0 -1.934407815 0.1926672453 -1.3520804488 0 1.451786183 -2.78709574 0.2915162264 0 -2.7440325411 -0.1438452486 0.1520736835 0 -2.3684607761 0.5503278103 0.7458903462 0 -1.6261632323 -2.5431826346 0.9333296076 0 -2.061035003 -1.6973139206 0.6840469051 0 -1.4130905258 1.6656761579 1.6902360239 0 -1.5112726103 2.5586978686 1.3361825873