Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF135 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9955,1.8269,-.9112;1.4645,1.8336,.0102;1.5485,1.2275,-1.5576;2.3175,.8996,1.536;-.0853,2.2444,2.941;-.7426,1.6198,2.607;-1.1613,.5369,-.5535;.1033,1.3495,-.7665;-.4157,3.1056,2.6651;-1.9548,.9999,-.8425;2.0624,1.8153,1.3758;1.2979,1.974,1.984;-1.0128,-2.7714,-2.271;-1.5369,-2.3719,-1.5664;-1.0102,-3.7101,-2.0565;2.2546,.3115,-2.4625;3.1989,.3891,-2.2856;1.9962,-.587,-2.1212;1.4874,-2.0013,-1.4154;.6199,-2.2707,-1.7874;1.2723,-1.7208,-.5191;-1.3866,-.3322,.5853;-2.2241,-1.4104,.2369;-.1473,-.8287,1.0123;-1.9981,.351,1.6629; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071907/Gau-15028.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071907/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF13 #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 7H2O-BF3/ CONF135 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0339 1.0406 1.0222 1.4909 1.4685 0.964 0.9663 0.9629 1.7037 1.5182 0.9631 1.4502 0.9897 0.9647 0.9629 1.7748 0.9639 0.9953 1.6605 0.9816 0.9635 1.409 1.4017 1.4149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 108.4377 105.8283 106.4327 104.2262 104.8028 105.0465 112.7562 124.0818 113.314 105.6643 104.5414 104.744 104.0309 100.596 102.2269 107.9204 103.1202 105.3108 110.0881 102.4614 103.6034 110.9063 108.3084 112.0738 109.2538 107.5171 108.7318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 5 16 13 1 1 1 5 16 13 2 3 8 12 18 20 2 3 8 12 18 20 11 16 7 11 19 19 11 16 7 11 19 19 19 13 5 7 4 5 19 13 5 7 4 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.4795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.9988 181.1066 176.4902 174.7732 175.4381 183.6348 180.0966 184.4055 178.6022 176.7404 175.1558 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 18 21 18 21 20 21 20 21 127.0449 -17.6569 -118.9018 96.3965 -42.0623 -151.734 71.3134 -38.3583 -36.5622 74.4184 -149.1894 -38.2088 48.2787 -61.9591 -60.6702 -170.908 -149.9987 -30.1173 89.8296 66.8585 -173.2601 -53.3132 -94.1696 13.773 159.4747 -92.5828 85.2926 -23.4433 -162.8154 88.4488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 793.1654330249 25 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= 326 RedAO= T EigKep= 2.15D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 70 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00085 0.00189 0.00231 0.00447 0.00586 0.00775 0.00988 0.01327 0.01436 0.01748 0.01867 0.02040 0.02396 0.02489 0.02639 0.03124 0.03505 0.03778 0.03902 0.04208 0.04776 0.04960 0.05536 0.05705 0.05976 0.06841 0.07022 0.07374 0.07898 0.08184 0.08684 0.09417 0.09782 0.10613 0.11289 0.11537 0.11989 0.12676 0.12752 0.14694 0.15064 0.17241 0.18549 0.20324 0.25298 0.26443 0.27770 0.33742 0.39246 0.40500 0.41498 0.44265 0.44871 0.45512 0.49134 0.49909 0.50986 0.54610 0.54724 0.54769 0.54843 0.55071 0.55334 0.55481 0.57764 0.61974 1.63834 4.48157 -2.54756076e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 1.94100 1.93791 1.93146 2.89335 2.91185 1.82565 1.83881 1.82458 3.27299 2.89558 1.82238 2.72457 1.86968 1.83763 1.82471 3.46813 1.82525 1.87417 3.25120 1.85391 1.83486 2.69636 2.68161 2.69911 1.89632 1.87218 1.86400 1.83516 1.86956 1.94288 2.02835 2.10120 1.97696 1.90771 1.86563 1.84128 1.82869 1.68310 1.91728 1.93779 1.78309 1.84711 1.94092 1.75999 1.79605 1.94805 1.89109 1.96144 1.89808 1.87443 1.88913 3.16571 3.04478 3.15117 3.10346 3.03434 2.93159 3.18008 3.12589 3.20650 3.12108 3.03573 3.08498 2.08830 -0.42642 -2.18244 1.58602 -0.38840 -2.37282 1.62558 -0.35884 -0.59758 1.36372 -2.59590 -0.63460 0.40019 -1.62523 -1.58828 2.66948 -2.58320 -0.49370 1.59288 1.18555 -3.00814 -0.92156 -1.80467 0.01028 2.61560 -1.85264 1.56365 -0.30666 -2.71555 1.69732 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00003 0.00000 -0.00001 -0.00000 0.00015 0.00003 0.00000 0.00005 -0.00002 0.00001 0.00001 0.00008 -0.00000 -0.00001 0.00010 0.00000 -0.00000 -0.00003 -0.00002 0.00003 0.00008 0.00007 0.00006 -0.00014 0.00005 0.00019 0.00002 0.00005 -0.00010 -0.00003 0.00011 -0.00001 -0.00011 0.00011 -0.00002 0.00006 -0.00003 -0.00004 -0.00005 0.00014 0.00002 -0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00002 -0.00005 -0.00022 -0.00006 -0.00012 -0.00018 0.00019 -0.00018 -0.00020 -0.00023 -0.00013 -0.00026 -0.00035 -0.00024 -0.00009 -0.00003 0.00012 0.00022 0.00018 0.00037 0.00033 0.00040 0.00039 0.00025 0.00024 -0.00043 -0.00044 -0.00034 -0.00036 -0.00012 -0.00008 -0.00010 -0.00008 -0.00004 -0.00006 -0.00025 -0.00002 -0.00017 0.00006 -0.00011 -0.00013 -0.00011 -0.00013 0.00001 0.00002 0.00001 0.00003 -0.00014 0.00000 0.00000 0.00000 -0.00009 -0.00003 -0.00000 -0.00006 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00012 -0.00001 0.00000 0.00006 0.00002 -0.00005 -0.00015 -0.00007 -0.00009 0.00015 0.00006 -0.00011 -0.00006 -0.00005 0.00008 -0.00002 -0.00002 0.00000 0.00013 -0.00020 -0.00038 0.00001 0.00005 0.00004 -0.00004 -0.00012 -0.00001 -0.00002 -0.00002 0.00006 -0.00003 -0.00000 0.00002 0.00003 0.00022 0.00016 0.00000 0.00020 0.00001 0.00018 0.00030 0.00015 0.00013 0.00026 0.00029 0.00029 0.00023 0.00001 -0.00005 -0.00008 -0.00004 -0.00030 -0.00026 -0.00001 0.00003 0.00020 0.00024 0.00006 0.00012 -0.00011 -0.00005 -0.00010 -0.00016 -0.00012 -0.00003 -0.00009 -0.00005 -0.00035 -0.00052 -0.00038 -0.00055 -0.00037 -0.00034 -0.00028 -0.00025 -0.00000 0.00003 0.00000 -0.00001 -0.00011 0.00000 -0.00001 -0.00000 0.00006 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00010 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00007 -0.00001 -0.00003 0.00000 0.00011 0.00008 -0.00004 0.00001 -0.00002 -0.00005 0.00009 -0.00001 0.00002 -0.00009 -0.00039 0.00007 0.00002 0.00000 -0.00009 0.00002 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00010 -0.00012 0.00001 0.00020 0.00001 0.00010 -0.00008 -0.00000 0.00000 -0.00006 0.00005 0.00013 -0.00002 0.00007 0.00015 0.00013 0.00007 0.00006 0.00039 0.00042 0.00045 0.00048 -0.00037 -0.00032 -0.00046 -0.00041 -0.00022 -0.00024 -0.00022 -0.00011 -0.00013 -0.00011 -0.00060 -0.00053 -0.00055 -0.00048 -0.00048 -0.00047 -0.00039 -0.00039 1.94100 1.93794 1.93146 2.89334 2.91174 1.82565 1.83881 1.82458 3.27305 2.89558 1.82238 2.72457 1.86967 1.83764 1.82471 3.46824 1.82525 1.87417 3.25118 1.85391 1.83486 2.69639 2.68161 2.69909 1.89625 1.87217 1.86397 1.83517 1.86967 1.94296 2.02831 2.10121 1.97694 1.90766 1.86572 1.84127 1.82871 1.68301 1.91689 1.93786 1.78311 1.84712 1.94083 1.76001 1.79606 1.94803 1.89109 1.96146 1.89807 1.87443 1.88913 3.16569 3.04478 3.15126 3.10334 3.03435 2.93179 3.18008 3.12599 3.20642 3.12108 3.03573 3.08491 2.08835 -0.42629 -2.18246 1.58609 -0.38825 -2.37269 1.62565 -0.35878 -0.59719 1.36414 -2.59545 -0.63412 0.39982 -1.62556 -1.58874 2.66907 -2.58341 -0.49395 1.59266 1.18545 -3.00827 -0.92167 -1.80526 0.00975 2.61505 -1.85312 1.56318 -0.30714 -2.71594 1.69693 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.001416 0.000414 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.410243e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0271 1.0255 1.0221 1.5311 1.5409 0.9661 0.9731 0.9655 1.732 1.5323 0.9644 1.4418 0.9894 0.9724 0.9656 1.8353 0.9659 0.9918 1.7205 0.981 0.971 1.4269 1.419 1.4283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 108.6511 107.2679 106.7991 105.147 107.1177 111.3187 116.216 120.3898 113.2716 109.3038 106.893 105.4973 104.7761 96.4345 109.8522 111.027 102.1634 105.8317 111.2065 100.8403 102.906 111.6148 108.3513 112.3821 108.7519 107.3967 108.2391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 5 16 13 1 1 1 5 16 2 3 8 12 18 20 2 3 8 12 18 11 16 7 11 19 19 11 16 7 11 19 19 13 5 7 4 5 19 13 5 7 4 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 181.3819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.4532 180.5485 177.815 173.8548 167.9675 182.205 179.1002 183.7191 178.8245 173.9343 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 18 21 18 21 20 21 20 119.6507 -24.4321 -125.0448 90.8724 -22.2536 -135.9526 93.1388 -20.5602 -34.239 78.1353 -148.7341 -36.3597 22.929 -93.1191 -91.0019 152.95 -148.0063 -28.2872 91.2652 67.9273 -172.3536 -52.8012 -103.3998 0.5892 149.8626 -106.1485 89.5908 -17.5705 -155.5895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0244607483 PCM SMD-Coulomb. 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0.000000 1.027134 0.000000 1.025500 1.667444 0.000000 3.029379 2.062897 3.263483 0.000000 4.176087 3.457547 4.944346 3.135495 0.000000 3.999542 3.475788 4.758440 3.538138 0.973057 0.000000 2.553051 3.017453 2.986277 4.458011 4.087734 3.361087 0.000000 1.022083 1.650124 1.643826 3.462648 3.941499 3.537134 1.532274 0.000000 4.554588 3.886909 5.429688 3.785914 0.965527 1.539502 4.514895 4.348837 0.000000 3.119252 3.662708 3.652124 5.237445 4.490040 3.717920 0.964361 2.140885 4.745364 0.000000 2.557657 1.531095 3.065424 0.966091 2.720799 3.137634 4.086731 3.010761 3.198043 4.748029 0.000000 2.986980 2.050254 3.645071 1.556606 1.731994 2.222329 3.895775 3.139771 2.268917 4.493513 0.989394 0.000000 5.186165 5.742758 4.849899 6.708081 7.059758 6.299268 3.603812 4.471545 7.724760 3.996850 6.785955 6.778302 0.000000 4.925994 5.404157 4.772051 6.340855 6.321568 5.508664 2.996088 4.094721 6.964070 3.362911 6.361348 6.227854 0.972434 0.000000 6.078181 6.572350 5.716930 7.365679 7.678829 6.907338 4.454681 5.368890 8.383065 4.841893 7.520230 7.479617 0.965595 1.535240 0.000000 2.563430 3.076089 1.540885 4.145693 6.227538 6.013931 3.964396 2.972304 6.817596 4.671622 4.241822 4.896281 4.584405 4.804609 5.351847 0.000000 3.073126 3.345417 2.091718 4.022448 6.507817 6.421684 4.767057 3.660274 7.118699 5.517477 4.255894 5.030672 5.367834 5.604236 6.065422 0.965879 0.000000 2.912583 3.334366 2.000480 4.170730 6.092443 5.793617 3.717913 3.044909 6.777678 4.514495 4.389842 4.916463 3.823422 4.065257 4.520978 0.991770 1.561794 0.000000 3.887232 4.136679 3.265700 4.570596 5.995092 5.554374 3.668957 3.628928 6.803527 4.528971 4.929130 5.188873 2.801335 2.999093 3.276070 2.705124 3.146250 1.720461 0.000000 4.240805 4.644438 3.693824 5.325899 6.370277 5.800542 3.501082 3.794568 7.136684 4.240888 5.573426 5.741330 1.835257 2.171130 2.346092 3.192221 3.809792 2.267938 0.981049 0.000000 3.491749 3.588446 3.093421 3.907773 5.067854 4.619744 3.107949 3.139350 5.897070 4.029764 4.243076 4.378317 3.040858 2.918802 3.559976 2.996786 3.444635 2.128641 0.970967 1.526679 0.000000 3.497651 3.606323 3.879081 4.416668 3.603209 2.752128 1.441781 2.581043 4.199145 2.026669 4.229129 3.811630 3.595577 2.774178 4.230751 4.723521 5.411901 4.239241 3.634403 3.499332 2.856098 0.000000 4.692951 4.927855 4.902090 5.690458 4.859266 3.957931 2.372815 3.741943 5.448889 2.678845 5.601395 5.197364 2.849591 1.887833 3.275439 5.447559 6.195021 4.806301 3.826177 3.377142 3.241318 1.426853 0.000000 3.365419 3.215608 3.539769 3.469978 3.426346 2.831730 2.319641 2.742469 4.247844 3.180414 3.570925 3.278012 3.813977 3.188276 4.360603 4.197594 4.695916 3.605099 2.851542 3.062720 1.906134 1.419046 2.313312 0.000000 4.182538 4.074011 4.806833 4.660674 2.810360 1.840235 2.384763 3.345204 3.245471 2.591418 4.340319 3.642077 4.927534 4.034455 5.489250 5.880498 6.501860 5.494930 4.963588 4.903175 4.102570 1.428310 2.301009 2.307053 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7734,1.807,1.2205;1.5322,1.8028,.5282;.0047,2.3828,.8609;2.3652,1.9594,-1.3525;3.4703,-.8575,-.5308;2.7053,-1.3795,-.2324;-.1679,-.5645,1.3096;.4193,.8506,1.2883;4.1625,-1.0297,.1199;-.1254,-1.0307,2.1528;2.6933,1.7493,-.4684;2.99,.8065,-.5138;-3.5594,-.8214,.1185;-2.7907,-1.4167,.1388;-4.1974,-1.2627,-.4565;-1.2379,3.1259,.3337;-.9845,3.8764,-.2189;-1.635,2.4579,-.2826;-2.1314,1.1441,-1.2762;-2.7384,.5435,-.7932;-1.3092,.6297,-1.3229;-.0168,-1.4341,.1696;-1.1325,-2.312,.0267;.0833,-.6301,-.9954;1.1561,-2.2447,.2555; 0.7260083 0.5815527 0.3813846 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 2.12D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 3.95715069e-01 1.65621557e+00 2.66588310e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000562426 0.000801904 -0.000380790 -0.000945912 0.000263569 -0.002412023 -0.001616401 0.001971817 0.001804467 0.001712710 -0.002351194 0.000679756 0.001990397 0.000001102 0.001957540 -0.003669772 -0.004208109 -0.002198524 0.000240270 0.001622784 -0.001675356 0.000124083 -0.000626559 0.000284826 -0.001070632 0.003570798 -0.000145993 -0.001507143 -0.000172076 0.000177184 0.001604562 0.001387937 0.001045441 -0.000592780 0.000148276 0.000882809 0.001264932 0.000875205 -0.002444605 -0.002678609 0.003322828 0.004403095 -0.000242354 -0.003620745 -0.000360543 0.000515066 -0.000671301 -0.002314667 0.002752017 0.000421016 -0.000557243 -0.000110116 -0.000493992 -0.000234042 0.002255267 -0.001118814 -0.001500742 -0.001678878 -0.000761780 -0.000899655 -0.001570591 0.001644216 0.004932079 0.000849452 0.003976910 -0.005293188 -0.005296019 -0.008747766 -0.004007577 0.009147572 -0.003340429 0.001005928 -0.002039548 0.006104403 0.007251824 0.009147572 0.002757743 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.072992653689 -860.072993857082 -0.000001203394 -860.072993863300 -0.000000006218 -860.072993869077 -0.000000005777 -860.072993869449 -0.000000000373 -860.072993869439 0.000000000010 -860.072993869 6 8.572821757125e+02 -3.634660522014e+03 1.119944828468e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT29644.500S Tue Apr 25 15:27:50 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.762398 0.522410 0.551703 0.307335 -0.645775 0.328596 -0.834552 0.505820 0.314506 0.333198 -0.713321 0.443043 -0.654681 0.334582 0.318923 -0.755229 0.327845 0.442902 -0.685247 0.405780 0.300000 0.980025 -0.459551 -0.458172 -0.447740 -0.00000 -24.64806 -24.64776 -24.64612 -19.17276 -19.13601 -19.13433 -19.13351 -19.13102 -19.12671 -19.12165 -6.85907 -1.20159 -1.15894 -1.15678 -1.07773 -1.02919 -1.02553 -1.01938 -1.01504 -1.01194 -1.00394 -0.58155 -0.57442 -0.57326 -0.54828 -0.54199 -0.54071 -0.53865 -0.53246 -0.51972 -0.50502 -0.49789 -0.44708 -0.43250 -0.42964 -0.41795 -0.41712 -0.41346 -0.40719 -0.40016 -0.39471 -0.38736 -0.38085 -0.37295 -0.36514 -0.33813 -0.33609 -0.33104 -0.32903 -0.32728 -0.32154 -0.00568 0.01746 0.02396 0.03185 0.05974 0.06978 0.07637 0.09687 0.10632 0.11318 0.11563 0.12958 0.13388 0.14434 0.14604 0.14785 0.15653 0.15743 0.16033 0.17488 0.17622 0.18515 0.19309 0.19517 0.20394 0.21374 0.21564 0.21868 0.22451 0.23335 0.23457 0.24536 0.24784 0.25591 0.26498 0.26769 0.27594 0.28072 0.28406 0.28612 0.29696 0.29886 0.30605 0.31087 0.31626 0.32102 0.33256 0.33358 0.34959 0.35313 0.37026 0.37861 0.38125 0.39730 0.41344 0.43697 0.45460 0.46353 0.47376 0.48633 0.49869 0.50148 0.51873 0.52273 0.53073 0.53919 0.55067 0.56543 0.57524 0.58445 0.59026 0.60209 0.60730 0.62065 0.64498 0.65897 0.66252 0.68694 0.70882 0.77134 0.91199 0.93963 0.95130 0.96457 0.96916 0.97049 0.98370 0.98785 0.99792 1.00555 1.01697 1.02955 1.04013 1.05509 1.07185 1.07930 1.09011 1.09659 1.10561 1.11933 1.12329 1.14125 1.18326 1.21603 1.22883 1.24043 1.24268 1.26718 1.27145 1.29655 1.30871 1.31569 1.33455 1.34233 1.35243 1.36507 1.36996 1.37914 1.38507 1.38676 1.39976 1.40632 1.41164 1.42491 1.43524 1.44816 1.45801 1.47925 1.48736 1.50400 1.51926 1.52753 1.54921 1.56406 1.59575 1.60630 1.60933 1.62103 1.63679 1.64934 1.67660 1.69192 1.73243 1.74538 1.76759 1.78820 1.82819 1.85874 1.89365 1.92770 1.99966 2.00907 2.01669 2.03450 2.04625 2.07235 2.11497 2.13350 2.20346 2.22151 2.25521 2.27115 2.28117 2.29337 2.34546 2.36840 2.37501 2.38449 2.41981 2.47672 2.57892 2.58581 2.60539 2.62349 2.62908 2.68392 2.70300 2.71472 2.73366 2.74941 2.77899 2.80661 2.82436 2.88202 3.07996 3.09621 3.10279 3.10624 3.11241 3.11473 3.14218 3.14328 3.15078 3.16401 3.16676 3.18896 3.22827 3.28599 3.29038 3.29517 3.31242 3.32131 3.32266 3.36385 3.51847 3.53569 3.65579 3.67527 3.70405 3.72052 3.73770 3.78003 3.80009 3.81496 3.82397 3.83895 3.85026 3.86216 3.87013 3.88773 3.89027 3.89743 3.90685 3.91672 3.92952 3.93739 3.94975 3.96088 4.09172 4.21249 4.23918 4.35892 4.64257 4.66184 4.95498 4.98779 4.99597 4.99855 5.02041 5.06576 5.14564 5.28509 5.36580 5.37799 5.39056 5.40733 5.45192 5.55880 5.63415 5.63766 5.65058 5.65365 5.68516 5.75194 5.76658 6.31995 6.33307 6.40357 6.41823 6.43371 6.45030 6.51368 6.63501 6.67260 14.54264 49.85955 49.87246 49.88388 49.89808 49.92136 49.93222 49.94964 66.82573 66.85337 66.86162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.734516 0.527042 0.536333 0.309392 -0.691303 0.340609 -0.817098 0.520567 0.326401 0.338633 -0.717173 0.441543 -0.680508 0.334518 0.322912 -0.746930 0.329170 0.423160 -0.689187 0.390235 0.298197 0.977030 -0.457860 -0.461076 -0.420090 -0.00000 1.03113141e+00 1.42691204e+00 3.89299102e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6209 3.6268 0.9895 4.5828 -65.0216 -67.4549 -67.7482 5.5662 7.5501 -9.9797 1.7199 -0.7133 -1.0066 5.5662 7.5501 -9.9797 11.1418 61.5477 14.2546 -5.8585 -53.3810 -3.5207 10.9333 -10.7562 -21.4621 -19.5357 -1435.1004 -1129.8710 -296.0947 28.5772 190.1968 1.6350 -83.0760 -22.2687 -33.9549 -517.3059 -375.3805 -262.8846 -6.5065 14.3155 34.6162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0729939 4.552E-9 6.812E-6 6.036743,4.4065766,-10.4433195,-1.7214749,1.9760661,3.9490897 C01 [X(B1F3H14O7)] 1.1351985 1.3942298 -0.1353201 -0.000008036 -0.000004565 -0.000007584 0.000001666 0.000002725 0.000007367 -0.000005910 0.000009194 0.000007880 -0.000000009 0.000002408 -0.000004293 0.000003141 0.000005111 -0.000001270 -0.000003608 -0.000007188 0.000004098 -0.000007636 -0.000019251 0.000000583 -0.000003794 0.000015122 0.000008786 -0.000004350 -0.000013474 0.000007936 0.000003780 0.000005194 -0.000001164 -0.000014691 -0.000005429 0.000003944 0.000000180 0.000000848 0.000005444 -0.000013066 0.000001961 -0.000009848 0.000006818 -0.000001711 -0.000002393 0.000016089 0.000000723 -0.000005096 0.000005156 0.000005874 -0.000005993 -0.000001669 0.000008087 -0.000002942 -0.000001387 0.000007469 -0.000000999 0.000003502 0.000001555 -0.000004523 0.000008752 0.000000849 -0.000002630 0.000006565 0.000007068 -0.000002196 -0.000003109 0.000004441 0.000010395 0.000002132 -0.000008010 0.000000483 0.000004855 -0.000003059 -0.000001196 0.000004631 -0.000015942 -0.000004790 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0066,1.8435,-1.0039;1.4413,1.9431,-.0786;1.5943,1.2298,-1.578;2.6271,1.3834,1.5139;-.0699,1.8903,3.0308;-.7535,1.3843,2.558;-1.1681,.5482,-.6709;.1162,1.3597,-.8704;-.4703,2.7508,3.208;-1.9905,.9829,-.925;2.0344,2.1217,1.3216;1.2867,2.0347,1.9638;-1.1629,-2.7095,-2.2121;-1.5944,-2.3177,-1.4337;-1.3183,-3.6588,-2.1281;2.3565,.2182,-2.4555;3.3069,.2618,-2.2887;2.056,-.6502,-2.0824;1.3854,-2.0154,-1.2784;.5585,-2.3133,-1.7143;1.0632,-1.605,-.4595;-1.312,-.3204,.4709;-2.1139,-1.4606,.1661;-.0213,-.7618,.862;-1.9149,.3404,1.5844; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF135 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0066,1.8435,-1.0039;1.4413,1.9431,-.0786;1.5943,1.2298,-1.578;2.6271,1.3834,1.5139;-.0699,1.8903,3.0308;-.7535,1.3843,2.558;-1.1681,.5482,-.6709;.1162,1.3597,-.8704;-.4703,2.7508,3.208;-1.9905,.9829,-.925;2.0344,2.1216,1.3216;1.2867,2.0347,1.9638;-1.1629,-2.7095,-2.2121;-1.5944,-2.3177,-1.4337;-1.3183,-3.6588,-2.1281;2.3565,.2182,-2.4555;3.3069,.2618,-2.2887;2.056,-.6502,-2.0824;1.3854,-2.0154,-1.2784;.5585,-2.3133,-1.7143;1.0632,-1.605,-.4595;-1.312,-.3204,.4709;-2.1139,-1.4606,.1661;-.0213,-.7618,.862;-1.9149,.3404,1.5844; Optimization 7H2O-BF3/ CONF135 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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF135/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 18 19 19 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 20 17 18 19 20 21 23 24 25 1.0271 1.0255 1.0221 1.5311 1.5409 0.9661 0.9731 0.9655 1.732 1.5323 0.9644 1.4418 0.9894 0.9724 0.9656 1.8353 0.9659 0.9918 1.7205 0.981 0.971 1.4269 1.419 1.4283 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 18 18 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 12 12 10 22 22 4 12 12 15 20 20 17 18 18 20 21 21 23 24 25 24 25 25 108.6511 107.2679 106.7991 105.147 107.1177 111.3187 116.216 120.3898 113.2716 109.3038 106.893 105.4973 104.7761 96.4345 109.8522 111.027 102.1634 105.8317 111.2065 100.8403 102.906 111.6148 108.3513 112.3821 108.7519 107.3967 108.2391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 5 16 13 1 1 1 5 16 13 2 3 8 12 18 20 2 3 8 12 18 20 11 16 7 11 19 19 11 16 7 11 19 19 19 13 5 7 4 5 19 13 5 7 4 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.3819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4532 180.5485 177.815 173.8548 167.9675 182.205 179.1002 183.7191 178.8245 173.9343 176.7561 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 8 8 8 10 10 10 14 14 15 15 3 3 17 17 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 13 13 13 13 16 16 16 16 7 7 7 7 11 11 11 11 16 16 16 16 11 11 11 11 22 22 22 22 22 22 19 19 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 2 4 2 4 23 24 25 23 24 25 18 21 18 21 20 21 20 21 119.6507 -24.4321 -125.0448 90.8724 -22.2536 -135.9526 93.1388 -20.5602 -34.239 78.1353 -148.7341 -36.3597 22.929 -93.1191 -91.0019 152.95 -148.0063 -28.2872 91.2652 67.9273 -172.3536 -52.8012 -103.3998 0.5892 149.8626 -106.1485 89.5908 -17.5705 -155.5895 97.2491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00086 0.00132 0.00185 0.00221 0.00444 0.00535 0.00756 0.00785 0.00952 0.00977 0.01011 0.01181 0.01278 0.01340 0.01437 0.01571 0.01607 0.01733 0.01903 0.02046 0.02143 0.02269 0.02583 0.02754 0.02774 0.02963 0.03329 0.03533 0.03722 0.04145 0.05317 0.05626 0.05915 0.06585 0.06691 0.07096 0.07711 0.08035 0.08368 0.09100 0.10155 0.11501 0.13836 0.16101 0.17618 0.18583 0.21753 0.25905 0.27659 0.33267 0.35476 0.35929 0.37094 0.37825 0.39863 0.44281 0.44875 0.47611 0.48469 0.48922 0.49761 0.52341 0.52449 0.52581 0.52612 0.52770 1.55089 3.52725 Angle between quadratic step and forces= 79.51 degrees. 1 2 3 0.00202329 0.00000524 0.00000000 0.00000208 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 1.94100 1.93791 1.93146 2.89335 2.91185 1.82565 1.83881 1.82458 3.27299 2.89558 1.82238 2.72457 1.86968 1.83763 1.82471 3.46813 1.82525 1.87417 3.25120 1.85391 1.83486 2.69636 2.68161 2.69911 1.89632 1.87218 1.86400 1.83516 1.86956 1.94288 2.02835 2.10120 1.97696 1.90771 1.86563 1.84128 1.82869 1.68310 1.91728 1.93779 1.78309 1.84711 1.94092 1.75999 1.79605 1.94805 1.89109 1.96144 1.89808 1.87443 1.88913 3.16571 3.04478 3.15117 3.10346 3.03434 2.93159 3.18008 3.12589 3.20650 3.12108 3.03573 3.08498 2.08830 -0.42642 -2.18244 1.58602 -0.38840 -2.37282 1.62558 -0.35884 -0.59758 1.36372 -2.59590 -0.63460 0.40019 -1.62523 -1.58828 2.66948 -2.58320 -0.49370 1.59288 1.18555 -3.00814 -0.92156 -1.80467 0.01028 2.61560 -1.85264 1.56365 -0.30666 -2.71555 1.69732 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00010 -0.00001 -0.00045 0.00049 0.00001 0.00000 -0.00001 -0.00042 0.00021 0.00000 0.00004 0.00001 0.00000 0.00000 0.00071 -0.00000 -0.00001 0.00011 -0.00002 0.00001 0.00003 0.00002 -0.00008 -0.00013 -0.00018 0.00001 0.00008 -0.00017 0.00126 -0.00071 -0.00029 0.00002 -0.00027 -0.00009 0.00003 0.00000 -0.00027 -0.00191 0.00012 -0.00042 -0.00000 -0.00022 0.00006 0.00004 -0.00002 -0.00002 0.00003 -0.00006 0.00000 0.00007 -0.00035 -0.00007 0.00011 -0.00046 -0.00012 0.00031 0.00012 0.00016 0.00025 0.00039 -0.00012 -0.00032 0.00013 0.00167 -0.00017 0.00136 -0.00364 -0.00340 -0.00392 -0.00367 -0.00094 -0.00116 -0.00060 -0.00082 0.00384 0.00440 0.00324 0.00379 -0.00049 -0.00059 -0.00050 0.00130 0.00120 0.00129 -0.00067 -0.00053 -0.00027 -0.00013 0.00034 0.00036 0.00027 0.00029 0.00012 -0.00010 -0.00001 -0.00045 0.00049 0.00001 0.00000 -0.00001 -0.00042 0.00021 0.00000 0.00004 0.00001 0.00000 0.00000 0.00071 -0.00000 -0.00001 0.00011 -0.00002 0.00001 0.00003 0.00002 -0.00008 -0.00013 -0.00018 0.00001 0.00008 -0.00017 0.00126 -0.00071 -0.00030 0.00002 -0.00027 -0.00009 0.00003 -0.00000 -0.00027 -0.00191 0.00012 -0.00042 -0.00000 -0.00022 0.00006 0.00004 -0.00002 -0.00002 0.00003 -0.00006 0.00000 0.00007 -0.00035 -0.00007 0.00011 -0.00046 -0.00012 0.00030 0.00012 0.00016 0.00025 0.00039 -0.00012 -0.00032 0.00013 0.00167 -0.00017 0.00136 -0.00364 -0.00340 -0.00392 -0.00367 -0.00094 -0.00116 -0.00060 -0.00082 0.00385 0.00440 0.00324 0.00379 -0.00049 -0.00059 -0.00050 0.00130 0.00120 0.00129 -0.00067 -0.00053 -0.00027 -0.00013 0.00034 0.00036 0.00027 0.00029 1.94112 1.93781 1.93144 2.89290 2.91234 1.82566 1.83881 1.82457 3.27258 2.89579 1.82238 2.72461 1.86969 1.83763 1.82471 3.46885 1.82524 1.87416 3.25131 1.85389 1.83487 2.69639 2.68163 2.69904 1.89618 1.87199 1.86401 1.83524 1.86938 1.94414 2.02764 2.10090 1.97698 1.90744 1.86554 1.84131 1.82869 1.68283 1.91537 1.93790 1.78267 1.84711 1.94070 1.76005 1.79608 1.94803 1.89107 1.96147 1.89802 1.87443 1.88920 3.16536 3.04472 3.15127 3.10300 3.03422 2.93189 3.18020 3.12605 3.20675 3.12147 3.03561 3.08466 2.08843 -0.42475 -2.18262 1.58739 -0.39204 -2.37622 1.62166 -0.36252 -0.59852 1.36256 -2.59650 -0.63542 0.40403 -1.62084 -1.58504 2.67327 -2.58369 -0.49430 1.59238 1.18685 -3.00694 -0.92027 -1.80533 0.00976 2.61532 -1.85278 1.56400 -0.30630 -2.71528 1.69761 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.011413 0.002022 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.049742e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 797.3741490093 25 25 25 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) -0.0246755109 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.027134 0.000000 1.025500 1.667444 0.000000 3.029379 2.062897 3.263483 0.000000 4.176087 3.457547 4.944346 3.135495 0.000000 3.999542 3.475788 4.758440 3.538138 0.973057 0.000000 2.553051 3.017453 2.986277 4.458011 4.087734 3.361087 0.000000 1.022083 1.650124 1.643826 3.462648 3.941499 3.537134 1.532274 0.000000 4.554588 3.886909 5.429688 3.785914 0.965527 1.539502 4.514895 4.348837 0.000000 3.119252 3.662708 3.652124 5.237445 4.490040 3.717920 0.964361 2.140885 4.745364 0.000000 2.557657 1.531095 3.065424 0.966091 2.720799 3.137634 4.086731 3.010761 3.198043 4.748029 0.000000 2.986980 2.050254 3.645071 1.556606 1.731994 2.222329 3.895775 3.139771 2.268917 4.493513 0.989394 0.000000 5.186165 5.742758 4.849899 6.708081 7.059758 6.299268 3.603812 4.471545 7.724760 3.996850 6.785955 6.778302 0.000000 4.925994 5.404157 4.772051 6.340855 6.321568 5.508664 2.996088 4.094721 6.964070 3.362911 6.361348 6.227854 0.972434 0.000000 6.078181 6.572350 5.716930 7.365679 7.678829 6.907338 4.454681 5.368890 8.383065 4.841893 7.520230 7.479617 0.965595 1.535240 0.000000 2.563430 3.076089 1.540885 4.145693 6.227538 6.013931 3.964396 2.972304 6.817596 4.671622 4.241822 4.896281 4.584405 4.804609 5.351847 0.000000 3.073126 3.345417 2.091718 4.022448 6.507817 6.421684 4.767057 3.660274 7.118699 5.517477 4.255894 5.030672 5.367834 5.604236 6.065422 0.965879 0.000000 2.912583 3.334366 2.000480 4.170730 6.092443 5.793617 3.717913 3.044909 6.777678 4.514495 4.389842 4.916463 3.823422 4.065257 4.520978 0.991770 1.561794 0.000000 3.887232 4.136679 3.265700 4.570596 5.995092 5.554374 3.668957 3.628928 6.803527 4.528971 4.929130 5.188873 2.801335 2.999093 3.276070 2.705124 3.146250 1.720461 0.000000 4.240805 4.644438 3.693824 5.325899 6.370277 5.800542 3.501082 3.794568 7.136684 4.240888 5.573426 5.741330 1.835257 2.171130 2.346092 3.192221 3.809792 2.267938 0.981049 0.000000 3.491749 3.588446 3.093421 3.907773 5.067854 4.619744 3.107949 3.139350 5.897070 4.029764 4.243076 4.378317 3.040858 2.918802 3.559976 2.996786 3.444635 2.128641 0.970967 1.526679 0.000000 3.497651 3.606323 3.879081 4.416668 3.603209 2.752128 1.441781 2.581043 4.199145 2.026669 4.229129 3.811630 3.595577 2.774178 4.230751 4.723521 5.411901 4.239241 3.634403 3.499332 2.856098 0.000000 4.692951 4.927855 4.902090 5.690458 4.859266 3.957931 2.372815 3.741943 5.448889 2.678845 5.601395 5.197364 2.849591 1.887833 3.275439 5.447559 6.195021 4.806301 3.826177 3.377142 3.241318 1.426853 0.000000 3.365419 3.215608 3.539769 3.469978 3.426346 2.831730 2.319641 2.742469 4.247844 3.180414 3.570925 3.278012 3.813977 3.188276 4.360603 4.197594 4.695916 3.605099 2.851542 3.062720 1.906134 1.419046 2.313312 0.000000 4.182538 4.074011 4.806833 4.660674 2.810360 1.840235 2.384763 3.345204 3.245471 2.591418 4.340319 3.642077 4.927534 4.034455 5.489250 5.880498 6.501860 5.494930 4.963588 4.903175 4.102570 1.428310 2.301009 2.307053 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7734,1.807,1.2205;1.5322,1.8028,.5282;.0047,2.3828,.8609;2.3652,1.9594,-1.3525;3.4703,-.8575,-.5308;2.7053,-1.3795,-.2324;-.1679,-.5645,1.3096;.4193,.8506,1.2883;4.1625,-1.0297,.1199;-.1254,-1.0307,2.1528;2.6933,1.7493,-.4684;2.99,.8065,-.5138;-3.5594,-.8214,.1185;-2.7907,-1.4167,.1388;-4.1974,-1.2627,-.4565;-1.2379,3.1259,.3337;-.9845,3.8764,-.2189;-1.635,2.4579,-.2826;-2.1314,1.1441,-1.2762;-2.7384,.5435,-.7932;-1.3092,.6297,-1.3229;-.0168,-1.4341,.1696;-1.1325,-2.312,.0267;.0833,-.6301,-.9954;1.1561,-2.2447,.2555; 0.7260083 0.5815527 0.3813846 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= 326 RedAO= T EigKep= 2.12D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072993869431 -860.072993869 1 8.572821731750e+02 -3.634660494624e+03 1.119944803615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.53D+01 1.14D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.72D+00 1.45D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 1.94D-02 1.62D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 7.47D-05 8.92D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.42D-07 4.33D-05. 47 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.84D-10 1.86D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.55D-13 4.44D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.33D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 429 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.368 -0.206 95.959 -0.592 -2.005 87.419 89.392 -0.034 90.167 0.040 -2.718 83.170 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4037S Tue Apr 25 15:36:24 2023 -24.64806 -24.64776 -24.64612 -19.17276 -19.13601 -19.13433 -19.13350 -19.13102 -19.12671 -19.12165 -6.85907 -1.20159 -1.15894 -1.15678 -1.07773 -1.02919 -1.02553 -1.01938 -1.01504 -1.01194 -1.00394 -0.58155 -0.57442 -0.57326 -0.54828 -0.54199 -0.54071 -0.53865 -0.53246 -0.51972 -0.50502 -0.49789 -0.44708 -0.43250 -0.42964 -0.41795 -0.41712 -0.41346 -0.40719 -0.40016 -0.39471 -0.38736 -0.38085 -0.37295 -0.36514 -0.33813 -0.33609 -0.33104 -0.32903 -0.32728 -0.32154 -0.00568 0.01746 0.02396 0.03185 0.05974 0.06978 0.07637 0.09687 0.10632 0.11318 0.11563 0.12958 0.13388 0.14434 0.14604 0.14785 0.15653 0.15743 0.16033 0.17488 0.17622 0.18515 0.19309 0.19517 0.20394 0.21374 0.21564 0.21868 0.22451 0.23335 0.23457 0.24536 0.24784 0.25591 0.26498 0.26769 0.27594 0.28072 0.28406 0.28612 0.29696 0.29886 0.30605 0.31087 0.31626 0.32102 0.33256 0.33358 0.34959 0.35313 0.37026 0.37861 0.38125 0.39730 0.41344 0.43697 0.45460 0.46353 0.47376 0.48633 0.49869 0.50148 0.51873 0.52273 0.53073 0.53919 0.55067 0.56543 0.57524 0.58445 0.59026 0.60209 0.60730 0.62065 0.64498 0.65897 0.66252 0.68694 0.70882 0.77134 0.91199 0.93963 0.95130 0.96457 0.96916 0.97049 0.98370 0.98785 0.99792 1.00555 1.01697 1.02955 1.04013 1.05509 1.07185 1.07930 1.09011 1.09659 1.10561 1.11933 1.12329 1.14125 1.18326 1.21603 1.22883 1.24043 1.24268 1.26718 1.27145 1.29655 1.30871 1.31569 1.33455 1.34233 1.35243 1.36507 1.36996 1.37914 1.38507 1.38676 1.39976 1.40632 1.41164 1.42491 1.43524 1.44816 1.45801 1.47925 1.48736 1.50400 1.51926 1.52753 1.54921 1.56406 1.59575 1.60630 1.60933 1.62103 1.63679 1.64934 1.67660 1.69192 1.73243 1.74538 1.76759 1.78820 1.82819 1.85874 1.89365 1.92770 1.99966 2.00907 2.01669 2.03450 2.04625 2.07235 2.11497 2.13350 2.20346 2.22151 2.25521 2.27115 2.28117 2.29337 2.34546 2.36840 2.37501 2.38449 2.41981 2.47672 2.57892 2.58581 2.60539 2.62349 2.62908 2.68392 2.70300 2.71472 2.73366 2.74941 2.77899 2.80661 2.82436 2.88202 3.07996 3.09621 3.10279 3.10624 3.11241 3.11473 3.14218 3.14328 3.15078 3.16401 3.16676 3.18896 3.22827 3.28599 3.29038 3.29517 3.31242 3.32131 3.32266 3.36385 3.51847 3.53569 3.65579 3.67527 3.70405 3.72052 3.73770 3.78003 3.80009 3.81496 3.82397 3.83895 3.85026 3.86216 3.87013 3.88773 3.89027 3.89743 3.90685 3.91672 3.92952 3.93739 3.94975 3.96088 4.09172 4.21249 4.23918 4.35892 4.64257 4.66184 4.95498 4.98779 4.99597 4.99855 5.02041 5.06576 5.14564 5.28509 5.36580 5.37799 5.39056 5.40733 5.45192 5.55880 5.63415 5.63766 5.65058 5.65365 5.68516 5.75194 5.76658 6.31995 6.33307 6.40357 6.41823 6.43371 6.45030 6.51368 6.63501 6.67260 14.54264 49.85955 49.87246 49.88388 49.89808 49.92136 49.93222 49.94964 66.82573 66.85337 66.86162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.734515 0.527042 0.536333 0.309392 -0.691303 0.340609 -0.817099 0.520567 0.326401 0.338633 -0.717173 0.441543 -0.680508 0.334518 0.322912 -0.746930 0.329170 0.423160 -0.689187 0.390235 0.298197 0.977030 -0.457860 -0.461076 -0.420090 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.849426 -0.024294 -0.478466 0.033762 -0.023078 0.005400 -0.000754 0.977030 -0.457860 -0.461076 -0.420090 -0.00000 1.03113154e+00 1.42691208e+00 3.89299153e-01 9.53681695e+01 -2.05879906e-01 9.59591643e+01 -5.91865833e-01 -2.00505655e+00 8.74192165e+01 -15.1762 -7.9884 -0.0010 -0.0006 0.0005 15.3342 20.5534 31.5587 44.1613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4632 30.7055 43.8395 44.4180 60.0835 71.0746 79.4574 84.9217 111.1521 126.9181 149.6286 167.8187 181.9155 221.9755 224.2558 228.5074 242.6939 253.8201 253.8963 299.8033 308.7018 312.0328 332.0756 358.2260 364.9714 375.3729 387.3091 433.9236 480.0573 492.8098 501.5673 504.4251 507.1461 514.0457 548.2489 594.0687 708.3252 742.9078 781.9654 803.2244 882.0479 919.8760 927.9503 946.8563 981.7655 1028.3137 1138.6546 1336.6498 1605.4925 1611.5843 1616.0603 1623.1456 1659.9930 1723.0632 1746.5500 2547.4787 2602.8258 2798.3917 3258.4568 3308.6351 3483.8472 3661.1929 3671.8565 3716.6837 3815.3005 3819.6443 3829.4574 3830.6423 3831.5242 4.8791 6.1277 7.5376 6.4776 9.3048 5.3545 8.5385 6.0878 6.0608 5.9110 7.6380 7.8814 5.1795 4.0277 1.5477 1.2192 3.7615 1.8063 1.7636 4.8937 3.8343 1.1682 1.1014 1.1249 4.0373 4.8441 1.2811 1.0978 1.4486 2.4514 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AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0066,1.8435,-1.0039;1.4413,1.9431,-.0786;1.5943,1.2298,-1.578;2.6271,1.3834,1.5139;-.0699,1.8903,3.0308;-.7535,1.3843,2.558;-1.1681,.5482,-.6709;.1162,1.3597,-.8704;-.4703,2.7508,3.208;-1.9905,.9829,-.925;2.0344,2.1217,1.3216;1.2867,2.0347,1.9638;-1.1629,-2.7095,-2.2121;-1.5944,-2.3177,-1.4337;-1.3183,-3.6588,-2.1281;2.3565,.2182,-2.4555;3.3069,.2618,-2.2887;2.056,-.6502,-2.0824;1.3854,-2.0154,-1.2784;.5585,-2.3133,-1.7143;1.0632,-1.605,-.4595;-1.312,-.3204,.4709;-2.1139,-1.4606,.1661;-.0213,-.7618,.862;-1.9149,.3404,1.5844; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0066,1.8435,-1.0039;1.4413,1.9431,-.0786;1.5943,1.2298,-1.578;2.6271,1.3834,1.5139;-.0699,1.8903,3.0308;-.7535,1.3843,2.558;-1.1681,.5482,-.6709;.1162,1.3597,-.8704;-.4703,2.7508,3.208;-1.9905,.9829,-.925;2.0344,2.1216,1.3216;1.2867,2.0347,1.9638;-1.1629,-2.7095,-2.2121;-1.5944,-2.3177,-1.4337;-1.3183,-3.6588,-2.1281;2.3565,.2182,-2.4555;3.3069,.2618,-2.2887;2.056,-.6502,-2.0824;1.3854,-2.0154,-1.2784;.5585,-2.3133,-1.7143;1.0632,-1.605,-.4595;-1.312,-.3204,.4709;-2.1139,-1.4606,.1661;-.0213,-.7618,.862;-1.9149,.3404,1.5844; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF135 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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 797.3741490093 25 25 25 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) -0.0246755109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027134 0.000000 1.025500 1.667444 0.000000 3.029379 2.062897 3.263483 0.000000 4.176087 3.457547 4.944346 3.135495 0.000000 3.999542 3.475788 4.758440 3.538138 0.973057 0.000000 2.553051 3.017453 2.986277 4.458011 4.087734 3.361087 0.000000 1.022083 1.650124 1.643826 3.462648 3.941499 3.537134 1.532274 0.000000 4.554588 3.886909 5.429688 3.785914 0.965527 1.539502 4.514895 4.348837 0.000000 3.119252 3.662708 3.652124 5.237445 4.490040 3.717920 0.964361 2.140885 4.745364 0.000000 2.557657 1.531095 3.065424 0.966091 2.720799 3.137634 4.086731 3.010761 3.198043 4.748029 0.000000 2.986980 2.050254 3.645071 1.556606 1.731994 2.222329 3.895775 3.139771 2.268917 4.493513 0.989394 0.000000 5.186165 5.742758 4.849899 6.708081 7.059758 6.299268 3.603812 4.471545 7.724760 3.996850 6.785955 6.778302 0.000000 4.925994 5.404157 4.772051 6.340855 6.321568 5.508664 2.996088 4.094721 6.964070 3.362911 6.361348 6.227854 0.972434 0.000000 6.078181 6.572350 5.716930 7.365679 7.678829 6.907338 4.454681 5.368890 8.383065 4.841893 7.520230 7.479617 0.965595 1.535240 0.000000 2.563430 3.076089 1.540885 4.145693 6.227538 6.013931 3.964396 2.972304 6.817596 4.671622 4.241822 4.896281 4.584405 4.804609 5.351847 0.000000 3.073126 3.345417 2.091718 4.022448 6.507817 6.421684 4.767057 3.660274 7.118699 5.517477 4.255894 5.030672 5.367834 5.604236 6.065422 0.965879 0.000000 2.912583 3.334366 2.000480 4.170730 6.092443 5.793617 3.717913 3.044909 6.777678 4.514495 4.389842 4.916463 3.823422 4.065257 4.520978 0.991770 1.561794 0.000000 3.887232 4.136679 3.265700 4.570596 5.995092 5.554374 3.668957 3.628928 6.803527 4.528971 4.929130 5.188873 2.801335 2.999093 3.276070 2.705124 3.146250 1.720461 0.000000 4.240805 4.644438 3.693824 5.325899 6.370277 5.800542 3.501082 3.794568 7.136684 4.240888 5.573426 5.741330 1.835257 2.171130 2.346092 3.192221 3.809792 2.267938 0.981049 0.000000 3.491749 3.588446 3.093421 3.907773 5.067854 4.619744 3.107949 3.139350 5.897070 4.029764 4.243076 4.378317 3.040858 2.918802 3.559976 2.996786 3.444635 2.128641 0.970967 1.526679 0.000000 3.497651 3.606323 3.879081 4.416668 3.603209 2.752128 1.441781 2.581043 4.199145 2.026669 4.229129 3.811630 3.595577 2.774178 4.230751 4.723521 5.411901 4.239241 3.634403 3.499332 2.856098 0.000000 4.692951 4.927855 4.902090 5.690458 4.859266 3.957931 2.372815 3.741943 5.448889 2.678845 5.601395 5.197364 2.849591 1.887833 3.275439 5.447559 6.195021 4.806301 3.826177 3.377142 3.241318 1.426853 0.000000 3.365419 3.215608 3.539769 3.469978 3.426346 2.831730 2.319641 2.742469 4.247844 3.180414 3.570925 3.278012 3.813977 3.188276 4.360603 4.197594 4.695916 3.605099 2.851542 3.062720 1.906134 1.419046 2.313312 0.000000 4.182538 4.074011 4.806833 4.660674 2.810360 1.840235 2.384763 3.345204 3.245471 2.591418 4.340319 3.642077 4.927534 4.034455 5.489250 5.880498 6.501860 5.494930 4.963588 4.903175 4.102570 1.428310 2.301009 2.307053 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7734,1.807,1.2205;1.5322,1.8028,.5282;.0047,2.3828,.8609;2.3652,1.9594,-1.3525;3.4703,-.8575,-.5308;2.7053,-1.3795,-.2324;-.1679,-.5645,1.3096;.4193,.8506,1.2883;4.1625,-1.0297,.1199;-.1254,-1.0307,2.1528;2.6933,1.7493,-.4684;2.99,.8065,-.5138;-3.5594,-.8214,.1185;-2.7907,-1.4167,.1388;-4.1974,-1.2627,-.4565;-1.2379,3.1259,.3337;-.9845,3.8764,-.2189;-1.635,2.4579,-.2826;-2.1314,1.1441,-1.2762;-2.7384,.5435,-.7932;-1.3092,.6297,-1.3229;-.0168,-1.4341,.1696;-1.1325,-2.312,.0267;.0833,-.6301,-.9954;1.1561,-2.2447,.2555; 0.7260083 0.5815527 0.3813846 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= 326 RedAO= T EigKep= 2.12D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072993869448 -860.072993869 1 8.572821769008e+02 -3.634660496711e+03 1.119944801976e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT68S Tue Apr 25 15:36:34 2023 -24.64806 -24.64776 -24.64612 -19.17276 -19.13601 -19.13433 -19.13351 -19.13102 -19.12671 -19.12165 -6.85907 -1.20159 -1.15894 -1.15678 -1.07773 -1.02919 -1.02553 -1.01938 -1.01504 -1.01194 -1.00394 -0.58155 -0.57442 -0.57326 -0.54828 -0.54199 -0.54071 -0.53865 -0.53246 -0.51972 -0.50502 -0.49789 -0.44708 -0.43250 -0.42964 -0.41795 -0.41712 -0.41346 -0.40719 -0.40016 -0.39471 -0.38736 -0.38085 -0.37295 -0.36514 -0.33813 -0.33609 -0.33104 -0.32903 -0.32728 -0.32154 -0.00568 0.01746 0.02396 0.03185 0.05974 0.06978 0.07637 0.09687 0.10632 0.11318 0.11563 0.12958 0.13388 0.14434 0.14604 0.14785 0.15653 0.15743 0.16033 0.17488 0.17622 0.18515 0.19309 0.19517 0.20394 0.21374 0.21564 0.21868 0.22451 0.23335 0.23457 0.24536 0.24784 0.25591 0.26498 0.26769 0.27594 0.28072 0.28406 0.28612 0.29696 0.29886 0.30605 0.31087 0.31626 0.32102 0.33256 0.33358 0.34959 0.35313 0.37026 0.37861 0.38125 0.39730 0.41344 0.43697 0.45460 0.46353 0.47376 0.48633 0.49869 0.50148 0.51873 0.52273 0.53073 0.53919 0.55067 0.56543 0.57524 0.58445 0.59026 0.60209 0.60730 0.62065 0.64498 0.65897 0.66252 0.68694 0.70882 0.77134 0.91199 0.93963 0.95130 0.96457 0.96916 0.97049 0.98370 0.98785 0.99792 1.00555 1.01697 1.02955 1.04013 1.05509 1.07185 1.07930 1.09011 1.09659 1.10561 1.11933 1.12329 1.14125 1.18326 1.21603 1.22883 1.24043 1.24268 1.26718 1.27145 1.29655 1.30871 1.31569 1.33455 1.34233 1.35243 1.36507 1.36996 1.37914 1.38507 1.38676 1.39976 1.40632 1.41164 1.42491 1.43524 1.44816 1.45801 1.47925 1.48736 1.50400 1.51926 1.52753 1.54921 1.56406 1.59575 1.60630 1.60933 1.62103 1.63679 1.64934 1.67660 1.69192 1.73243 1.74538 1.76759 1.78820 1.82819 1.85874 1.89365 1.92770 1.99966 2.00907 2.01669 2.03450 2.04625 2.07235 2.11497 2.13350 2.20346 2.22151 2.25521 2.27115 2.28117 2.29337 2.34546 2.36840 2.37501 2.38449 2.41981 2.47672 2.57892 2.58581 2.60539 2.62349 2.62908 2.68392 2.70300 2.71472 2.73366 2.74941 2.77899 2.80661 2.82436 2.88202 3.07996 3.09621 3.10279 3.10624 3.11241 3.11473 3.14218 3.14328 3.15078 3.16401 3.16676 3.18896 3.22827 3.28599 3.29038 3.29517 3.31242 3.32131 3.32266 3.36385 3.51847 3.53569 3.65579 3.67527 3.70405 3.72052 3.73770 3.78003 3.80009 3.81496 3.82397 3.83895 3.85026 3.86216 3.87013 3.88773 3.89027 3.89743 3.90685 3.91672 3.92952 3.93739 3.94975 3.96088 4.09172 4.21249 4.23918 4.35892 4.64257 4.66184 4.95498 4.98779 4.99597 4.99855 5.02041 5.06576 5.14564 5.28509 5.36580 5.37799 5.39056 5.40733 5.45192 5.55880 5.63415 5.63766 5.65058 5.65366 5.68516 5.75194 5.76658 6.31995 6.33307 6.40357 6.41823 6.43371 6.45030 6.51368 6.63501 6.67260 14.54264 49.85955 49.87246 49.88388 49.89808 49.92136 49.93222 49.94964 66.82573 66.85337 66.86162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.734516 0.527042 0.536333 0.309392 -0.691303 0.340609 -0.817098 0.520567 0.326401 0.338633 -0.717173 0.441543 -0.680508 0.334518 0.322912 -0.746930 0.329170 0.423160 -0.689187 0.390235 0.298197 0.977030 -0.457860 -0.461076 -0.420090 0.00000 2.6209 3.6268 0.9895 4.5828 -65.0216 -67.4549 -67.7482 5.5662 7.5501 -9.9797 1.7200 -0.7133 -1.0066 5.5662 7.5501 -9.9797 11.1419 61.5477 14.2546 -5.8585 -53.3810 -3.5207 10.9333 -10.7562 -21.4621 -19.5357 -1435.1004 -1129.8710 -296.0947 28.5772 190.1968 1.6350 -83.0760 -22.2687 -33.9549 -517.3059 -375.3805 -262.8846 -6.5065 14.3155 34.6162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF135 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0729939 RMSD=1.140e-09 Dipole=1.1351985,1.3942298,-0.1353202 Quadrupole=6.0367434,4.4065767,-10.4433201,-1.7214743,1.9760666,3.9490902 PG=C01 [X(B1F3H14O7)] 0 1.0065943212 1.843546587 -1.003914123 0 1.4412515877 1.9430513731 -0.0786167641 0 1.5942513131 1.2297736102 -1.5780145606 0 2.6270588228 1.3833698094 1.5139163748 0 -0.0698863601 1.8902824522 3.030774069 0 -0.7535085356 1.3843009908 2.5580335381 0 -1.1680600509 0.5481558404 -0.6708847374 0 0.1162184844 1.3597457132 -0.87041925 0 -0.4702554446 2.7508323575 3.2079756954 0 -1.9905246605 0.9828585691 -0.9250055424 0 2.0343685833 2.1216504044 1.321585188 0 1.2867336042 2.0346752067 1.9637521959 0 -1.1629014784 -2.7094577371 -2.2121153025 0 -1.5943678882 -2.3176688394 -1.4336770329 0 -1.3183000829 -3.6587565659 -2.1281062094 0 2.3565469159 0.2181760564 -2.4554555654 0 3.3069228798 0.2618120695 -2.2887117311 0 2.055982845 -0.650208141 -2.0823897431 0 1.3854118323 -2.0154363211 -1.2783547591 0 0.5585450142 -2.3132578477 -1.7143027278 0 1.063178088 -1.6050369016 -0.4595052087 0 -1.3119938883 -0.3204130336 0.4708698489 0 -2.113904373 -1.4605820015 0.166134574 0 -0.0212994743 -0.7618329834 0.8619570225 0 -1.9148769199 0.3404225858 1.5843767952 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0066,1.8435,-1.0039;1.4413,1.9431,-.0786;1.5943,1.2298,-1.578;2.6271,1.3834,1.5139;-.0699,1.8903,3.0308;-.7535,1.3843,2.558;-1.1681,.5482,-.6709;.1162,1.3597,-.8704;-.4703,2.7508,3.208;-1.9905,.9829,-.925;2.0344,2.1216,1.3216;1.2867,2.0347,1.9638;-1.1629,-2.7095,-2.2121;-1.5944,-2.3177,-1.4337;-1.3183,-3.6588,-2.1281;2.3565,.2182,-2.4555;3.3069,.2618,-2.2887;2.056,-.6502,-2.0824;1.3854,-2.0154,-1.2784;.5585,-2.3133,-1.7143;1.0632,-1.605,-.4595;-1.312,-.3204,.4709;-2.1139,-1.4606,.1661;-.0213,-.7618,.862;-1.9149,.3404,1.5844; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF135 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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 797.3741490093 25 25 25 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) -0.0246755109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027134 0.000000 1.025500 1.667444 0.000000 3.029379 2.062897 3.263483 0.000000 4.176087 3.457547 4.944346 3.135495 0.000000 3.999542 3.475788 4.758440 3.538138 0.973057 0.000000 2.553051 3.017453 2.986277 4.458011 4.087734 3.361087 0.000000 1.022083 1.650124 1.643826 3.462648 3.941499 3.537134 1.532274 0.000000 4.554588 3.886909 5.429688 3.785914 0.965527 1.539502 4.514895 4.348837 0.000000 3.119252 3.662708 3.652124 5.237445 4.490040 3.717920 0.964361 2.140885 4.745364 0.000000 2.557657 1.531095 3.065424 0.966091 2.720799 3.137634 4.086731 3.010761 3.198043 4.748029 0.000000 2.986980 2.050254 3.645071 1.556606 1.731994 2.222329 3.895775 3.139771 2.268917 4.493513 0.989394 0.000000 5.186165 5.742758 4.849899 6.708081 7.059758 6.299268 3.603812 4.471545 7.724760 3.996850 6.785955 6.778302 0.000000 4.925994 5.404157 4.772051 6.340855 6.321568 5.508664 2.996088 4.094721 6.964070 3.362911 6.361348 6.227854 0.972434 0.000000 6.078181 6.572350 5.716930 7.365679 7.678829 6.907338 4.454681 5.368890 8.383065 4.841893 7.520230 7.479617 0.965595 1.535240 0.000000 2.563430 3.076089 1.540885 4.145693 6.227538 6.013931 3.964396 2.972304 6.817596 4.671622 4.241822 4.896281 4.584405 4.804609 5.351847 0.000000 3.073126 3.345417 2.091718 4.022448 6.507817 6.421684 4.767057 3.660274 7.118699 5.517477 4.255894 5.030672 5.367834 5.604236 6.065422 0.965879 0.000000 2.912583 3.334366 2.000480 4.170730 6.092443 5.793617 3.717913 3.044909 6.777678 4.514495 4.389842 4.916463 3.823422 4.065257 4.520978 0.991770 1.561794 0.000000 3.887232 4.136679 3.265700 4.570596 5.995092 5.554374 3.668957 3.628928 6.803527 4.528971 4.929130 5.188873 2.801335 2.999093 3.276070 2.705124 3.146250 1.720461 0.000000 4.240805 4.644438 3.693824 5.325899 6.370277 5.800542 3.501082 3.794568 7.136684 4.240888 5.573426 5.741330 1.835257 2.171130 2.346092 3.192221 3.809792 2.267938 0.981049 0.000000 3.491749 3.588446 3.093421 3.907773 5.067854 4.619744 3.107949 3.139350 5.897070 4.029764 4.243076 4.378317 3.040858 2.918802 3.559976 2.996786 3.444635 2.128641 0.970967 1.526679 0.000000 3.497651 3.606323 3.879081 4.416668 3.603209 2.752128 1.441781 2.581043 4.199145 2.026669 4.229129 3.811630 3.595577 2.774178 4.230751 4.723521 5.411901 4.239241 3.634403 3.499332 2.856098 0.000000 4.692951 4.927855 4.902090 5.690458 4.859266 3.957931 2.372815 3.741943 5.448889 2.678845 5.601395 5.197364 2.849591 1.887833 3.275439 5.447559 6.195021 4.806301 3.826177 3.377142 3.241318 1.426853 0.000000 3.365419 3.215608 3.539769 3.469978 3.426346 2.831730 2.319641 2.742469 4.247844 3.180414 3.570925 3.278012 3.813977 3.188276 4.360603 4.197594 4.695916 3.605099 2.851542 3.062720 1.906134 1.419046 2.313312 0.000000 4.182538 4.074011 4.806833 4.660674 2.810360 1.840235 2.384763 3.345204 3.245471 2.591418 4.340319 3.642077 4.927534 4.034455 5.489250 5.880498 6.501860 5.494930 4.963588 4.903175 4.102570 1.428310 2.301009 2.307053 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7734,1.807,1.2205;1.5322,1.8028,.5282;.0047,2.3828,.8609;2.3652,1.9594,-1.3525;3.4703,-.8575,-.5308;2.7053,-1.3795,-.2324;-.1679,-.5645,1.3096;.4193,.8506,1.2883;4.1625,-1.0297,.1199;-.1254,-1.0307,2.1528;2.6933,1.7493,-.4684;2.99,.8065,-.5138;-3.5594,-.8214,.1185;-2.7907,-1.4167,.1388;-4.1974,-1.2627,-.4565;-1.2379,3.1259,.3337;-.9845,3.8764,-.2189;-1.635,2.4579,-.2826;-2.1314,1.1441,-1.2762;-2.7384,.5435,-.7932;-1.3092,.6297,-1.3229;-.0168,-1.4341,.1696;-1.1325,-2.312,.0267;.0833,-.6301,-.9954;1.1561,-2.2447,.2555; 0.7260083 0.5815527 0.3813846 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= 326 RedAO= T EigKep= 2.12D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.072993869448 -860.072993869 1 8.572821769008e+02 -3.634660496711e+03 1.119944801976e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.7830 159.30 0.0520 0.000 49 52 0.12566 51 52 0.65619 51 53 -0.14627 51 54 0.10227 -859.786972681 2 Singlet-A 7.8606 157.73 0.0080 0.000 49 52 0.34070 50 52 0.57483 50 53 -0.11823 3 Singlet-A 7.9531 155.89 0.0692 0.000 49 52 0.56131 49 53 -0.14834 50 52 -0.31037 50 53 0.18282 51 52 -0.10301 4 Singlet-A 7.9982 155.02 0.0560 0.000 48 52 0.63615 48 53 0.27961 5 Singlet-A 8.1883 151.42 0.0948 0.000 46 52 0.30981 46 53 0.14971 47 52 0.57475 47 53 0.10685 47 54 0.13018 6 Singlet-A 8.2612 150.08 0.0250 0.000 46 52 0.57834 46 54 0.13106 47 52 -0.31502 47 54 -0.10183 7 Singlet-A 8.5539 144.94 0.0087 0.000 50 52 -0.15218 50 53 -0.16336 51 52 0.17436 51 53 0.61707 8 Singlet-A 8.6610 143.15 0.0133 0.000 49 52 -0.11763 49 53 -0.12597 50 52 0.18375 50 53 0.58420 51 53 0.25661 9 Singlet-A 8.7089 142.37 0.0255 0.000 49 52 0.13512 49 53 0.15733 50 54 0.18797 51 52 -0.10126 51 54 0.60991 10 Singlet-A 8.7424 141.82 0.0138 0.000 49 53 0.62131 50 53 0.20910 51 54 -0.18224 11 Singlet-A 8.7541 141.63 0.0198 0.000 48 52 -0.29016 48 53 0.59867 12 Singlet-A 8.7941 140.99 0.0080 0.000 49 53 -0.11326 49 54 0.44044 49 55 -0.18118 50 54 0.37320 50 55 -0.16154 51 54 -0.19490 51 55 -0.10160 13 Singlet-A 8.9079 139.18 0.0321 0.000 45 52 0.66780 49 54 -0.11293 14 Singlet-A 8.9395 138.69 0.0014 0.000 47 54 -0.12833 49 55 0.30678 50 54 0.34196 50 55 0.27942 51 55 0.39307 15 Singlet-A 8.9644 138.31 0.0076 0.000 46 52 0.10115 46 53 -0.22652 47 52 0.13219 47 53 -0.23414 47 54 -0.15068 48 54 -0.27995 49 54 0.34384 50 54 -0.30646 51 55 0.11946 16 Singlet-A 8.9707 138.21 0.0195 0.000 45 52 0.11567 46 52 -0.13082 46 53 0.19547 47 53 0.23973 48 54 0.29355 49 54 0.34996 50 54 -0.30121 51 55 0.11162 17 Singlet-A 9.0233 137.40 0.0159 0.000 46 53 -0.21622 47 52 0.10308 47 53 -0.28756 47 54 -0.21548 48 54 0.52923 18 Singlet-A 9.0271 137.35 0.0031 0.000 49 54 -0.11695 49 55 -0.27460 50 55 -0.34743 51 55 0.51318 19 Singlet-A 9.0401 137.15 0.0205 0.000 46 52 0.13657 46 54 -0.23014 47 52 -0.12313 47 53 -0.28728 47 54 0.47566 47 55 0.10567 47 56 0.15282 48 54 0.10622 51 55 0.12339 20 Singlet-A 9.1045 136.18 0.0014 0.000 46 53 0.51899 46 54 0.14458 47 53 -0.42216 PT3029.600S Tue Apr 25 15:42:53 2023 -24.64806 -24.64776 -24.64612 -19.17276 -19.13601 -19.13433 -19.13351 -19.13102 -19.12671 -19.12165 -6.85907 -1.20159 -1.15894 -1.15678 -1.07773 -1.02919 -1.02553 -1.01938 -1.01504 -1.01194 -1.00394 -0.58155 -0.57442 -0.57326 -0.54828 -0.54199 -0.54071 -0.53865 -0.53246 -0.51972 -0.50502 -0.49789 -0.44708 -0.43250 -0.42964 -0.41795 -0.41712 -0.41346 -0.40719 -0.40016 -0.39471 -0.38736 -0.38085 -0.37295 -0.36514 -0.33813 -0.33609 -0.33104 -0.32903 -0.32728 -0.32154 -0.00568 0.01746 0.02396 0.03185 0.05974 0.06978 0.07637 0.09687 0.10632 0.11318 0.11563 0.12958 0.13388 0.14434 0.14604 0.14785 0.15653 0.15743 0.16033 0.17488 0.17622 0.18515 0.19309 0.19517 0.20394 0.21374 0.21564 0.21868 0.22451 0.23335 0.23457 0.24536 0.24784 0.25591 0.26498 0.26769 0.27594 0.28072 0.28406 0.28612 0.29696 0.29886 0.30605 0.31087 0.31626 0.32102 0.33256 0.33358 0.34959 0.35313 0.37026 0.37861 0.38125 0.39730 0.41344 0.43697 0.45460 0.46353 0.47376 0.48633 0.49869 0.50148 0.51873 0.52273 0.53073 0.53919 0.55067 0.56543 0.57524 0.58445 0.59026 0.60209 0.60730 0.62065 0.64498 0.65897 0.66252 0.68694 0.70882 0.77134 0.91199 0.93963 0.95130 0.96457 0.96916 0.97049 0.98370 0.98785 0.99792 1.00555 1.01697 1.02955 1.04013 1.05509 1.07185 1.07930 1.09011 1.09659 1.10561 1.11933 1.12329 1.14125 1.18326 1.21603 1.22883 1.24043 1.24268 1.26718 1.27145 1.29655 1.30871 1.31569 1.33455 1.34233 1.35243 1.36507 1.36996 1.37914 1.38507 1.38676 1.39976 1.40632 1.41164 1.42491 1.43524 1.44816 1.45801 1.47925 1.48736 1.50400 1.51926 1.52753 1.54921 1.56406 1.59575 1.60630 1.60933 1.62103 1.63679 1.64934 1.67660 1.69192 1.73243 1.74538 1.76759 1.78820 1.82819 1.85874 1.89365 1.92770 1.99966 2.00907 2.01669 2.03450 2.04625 2.07235 2.11497 2.13350 2.20346 2.22151 2.25521 2.27115 2.28117 2.29337 2.34546 2.36840 2.37501 2.38449 2.41981 2.47672 2.57892 2.58581 2.60539 2.62349 2.62908 2.68392 2.70300 2.71472 2.73366 2.74941 2.77899 2.80661 2.82436 2.88202 3.07996 3.09621 3.10279 3.10624 3.11241 3.11473 3.14218 3.14328 3.15078 3.16401 3.16676 3.18896 3.22827 3.28599 3.29038 3.29517 3.31242 3.32131 3.32266 3.36385 3.51847 3.53569 3.65579 3.67527 3.70405 3.72052 3.73770 3.78003 3.80009 3.81496 3.82397 3.83895 3.85026 3.86216 3.87013 3.88773 3.89027 3.89743 3.90685 3.91672 3.92952 3.93739 3.94975 3.96088 4.09172 4.21249 4.23918 4.35892 4.64257 4.66184 4.95498 4.98779 4.99597 4.99855 5.02041 5.06576 5.14564 5.28509 5.36580 5.37799 5.39056 5.40733 5.45192 5.55880 5.63415 5.63766 5.65058 5.65366 5.68516 5.75194 5.76658 6.31995 6.33307 6.40357 6.41823 6.43371 6.45030 6.51368 6.63501 6.67260 14.54264 49.85955 49.87246 49.88388 49.89808 49.92136 49.93222 49.94964 66.82573 66.85337 66.86162 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.734516 0.527042 0.536333 0.309392 -0.691303 0.340609 -0.817098 0.520567 0.326401 0.338633 -0.717173 0.441543 -0.680508 0.334518 0.322912 -0.746930 0.329170 0.423160 -0.689187 0.390235 0.298197 0.977030 -0.457860 -0.461076 -0.420090 -0.00000 2.6209 3.6268 0.9895 4.5828 -65.0216 -67.4549 -67.7482 5.5662 7.5501 -9.9797 1.7200 -0.7133 -1.0066 5.5662 7.5501 -9.9797 11.1419 61.5477 14.2546 -5.8585 -53.3810 -3.5207 10.9333 -10.7562 -21.4621 -19.5357 -1435.1004 -1129.8710 -296.0947 28.5772 190.1968 1.6350 -83.0760 -22.2687 -33.9549 -517.3059 -375.3805 -262.8846 -6.5065 14.3155 34.6162 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF135 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0729939 RMSD=1.140e-09 PG=C01 [X(B1F3H14O7)] 0 1.0065943212 1.843546587 -1.003914123 0 1.4412515877 1.9430513731 -0.0786167641 0 1.5942513131 1.2297736102 -1.5780145606 0 2.6270588228 1.3833698094 1.5139163748 0 -0.0698863601 1.8902824522 3.030774069 0 -0.7535085356 1.3843009908 2.5580335381 0 -1.1680600509 0.5481558404 -0.6708847374 0 0.1162184844 1.3597457132 -0.87041925 0 -0.4702554446 2.7508323575 3.2079756954 0 -1.9905246605 0.9828585691 -0.9250055424 0 2.0343685833 2.1216504044 1.321585188 0 1.2867336042 2.0346752067 1.9637521959 0 -1.1629014784 -2.7094577371 -2.2121153025 0 -1.5943678882 -2.3176688394 -1.4336770329 0 -1.3183000829 -3.6587565659 -2.1281062094 0 2.3565469159 0.2181760564 -2.4554555654 0 3.3069228798 0.2618120695 -2.2887117311 0 2.055982845 -0.650208141 -2.0823897431 0 1.3854118323 -2.0154363211 -1.2783547591 0 0.5585450142 -2.3132578477 -1.7143027278 0 1.063178088 -1.6050369016 -0.4595052087 0 -1.3119938883 -0.3204130336 0.4708698489 0 -2.113904373 -1.4605820015 0.166134574 0 -0.0212994743 -0.7618329834 0.8619570225 0 -1.9148769199 0.3404225858 1.5843767952 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0066,1.8435,-1.0039;1.4413,1.9431,-.0786;1.5943,1.2298,-1.578;2.6271,1.3834,1.5139;-.0699,1.8903,3.0308;-.7535,1.3843,2.558;-1.1681,.5482,-.6709;.1162,1.3597,-.8704;-.4703,2.7508,3.208;-1.9905,.9829,-.925;2.0344,2.1216,1.3216;1.2867,2.0347,1.9638;-1.1629,-2.7095,-2.2121;-1.5944,-2.3177,-1.4337;-1.3183,-3.6588,-2.1281;2.3565,.2182,-2.4555;3.3069,.2618,-2.2887;2.056,-.6502,-2.0824;1.3854,-2.0154,-1.2784;.5585,-2.3133,-1.7143;1.0632,-1.605,-.4595;-1.312,-.3204,.4709;-2.1139,-1.4606,.1661;-.0213,-.7618,.862;-1.9149,.3404,1.5844; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #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 7H2O-BF3/ CONF135 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 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 797.3741490093 25 25 25 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) -0.0246755109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.027134 0.000000 1.025500 1.667444 0.000000 3.029379 2.062897 3.263483 0.000000 4.176087 3.457547 4.944346 3.135495 0.000000 3.999542 3.475788 4.758440 3.538138 0.973057 0.000000 2.553051 3.017453 2.986277 4.458011 4.087734 3.361087 0.000000 1.022083 1.650124 1.643826 3.462648 3.941499 3.537134 1.532274 0.000000 4.554588 3.886909 5.429688 3.785914 0.965527 1.539502 4.514895 4.348837 0.000000 3.119252 3.662708 3.652124 5.237445 4.490040 3.717920 0.964361 2.140885 4.745364 0.000000 2.557657 1.531095 3.065424 0.966091 2.720799 3.137634 4.086731 3.010761 3.198043 4.748029 0.000000 2.986980 2.050254 3.645071 1.556606 1.731994 2.222329 3.895775 3.139771 2.268917 4.493513 0.989394 0.000000 5.186165 5.742758 4.849899 6.708081 7.059758 6.299268 3.603812 4.471545 7.724760 3.996850 6.785955 6.778302 0.000000 4.925994 5.404157 4.772051 6.340855 6.321568 5.508664 2.996088 4.094721 6.964070 3.362911 6.361348 6.227854 0.972434 0.000000 6.078181 6.572350 5.716930 7.365679 7.678829 6.907338 4.454681 5.368890 8.383065 4.841893 7.520230 7.479617 0.965595 1.535240 0.000000 2.563430 3.076089 1.540885 4.145693 6.227538 6.013931 3.964396 2.972304 6.817596 4.671622 4.241822 4.896281 4.584405 4.804609 5.351847 0.000000 3.073126 3.345417 2.091718 4.022448 6.507817 6.421684 4.767057 3.660274 7.118699 5.517477 4.255894 5.030672 5.367834 5.604236 6.065422 0.965879 0.000000 2.912583 3.334366 2.000480 4.170730 6.092443 5.793617 3.717913 3.044909 6.777678 4.514495 4.389842 4.916463 3.823422 4.065257 4.520978 0.991770 1.561794 0.000000 3.887232 4.136679 3.265700 4.570596 5.995092 5.554374 3.668957 3.628928 6.803527 4.528971 4.929130 5.188873 2.801335 2.999093 3.276070 2.705124 3.146250 1.720461 0.000000 4.240805 4.644438 3.693824 5.325899 6.370277 5.800542 3.501082 3.794568 7.136684 4.240888 5.573426 5.741330 1.835257 2.171130 2.346092 3.192221 3.809792 2.267938 0.981049 0.000000 3.491749 3.588446 3.093421 3.907773 5.067854 4.619744 3.107949 3.139350 5.897070 4.029764 4.243076 4.378317 3.040858 2.918802 3.559976 2.996786 3.444635 2.128641 0.970967 1.526679 0.000000 3.497651 3.606323 3.879081 4.416668 3.603209 2.752128 1.441781 2.581043 4.199145 2.026669 4.229129 3.811630 3.595577 2.774178 4.230751 4.723521 5.411901 4.239241 3.634403 3.499332 2.856098 0.000000 4.692951 4.927855 4.902090 5.690458 4.859266 3.957931 2.372815 3.741943 5.448889 2.678845 5.601395 5.197364 2.849591 1.887833 3.275439 5.447559 6.195021 4.806301 3.826177 3.377142 3.241318 1.426853 0.000000 3.365419 3.215608 3.539769 3.469978 3.426346 2.831730 2.319641 2.742469 4.247844 3.180414 3.570925 3.278012 3.813977 3.188276 4.360603 4.197594 4.695916 3.605099 2.851542 3.062720 1.906134 1.419046 2.313312 0.000000 4.182538 4.074011 4.806833 4.660674 2.810360 1.840235 2.384763 3.345204 3.245471 2.591418 4.340319 3.642077 4.927534 4.034455 5.489250 5.880498 6.501860 5.494930 4.963588 4.903175 4.102570 1.428310 2.301009 2.307053 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7734,1.807,1.2205;1.5322,1.8028,.5282;.0047,2.3828,.8609;2.3652,1.9594,-1.3525;3.4703,-.8575,-.5308;2.7053,-1.3795,-.2324;-.1679,-.5645,1.3096;.4193,.8506,1.2883;4.1625,-1.0297,.1199;-.1254,-1.0307,2.1528;2.6933,1.7493,-.4684;2.99,.8065,-.5138;-3.5594,-.8214,.1185;-2.7907,-1.4167,.1388;-4.1974,-1.2627,-.4565;-1.2379,3.1259,.3337;-.9845,3.8764,-.2189;-1.635,2.4579,-.2826;-2.1314,1.1441,-1.2762;-2.7384,.5435,-.7932;-1.3092,.6297,-1.3229;-.0168,-1.4341,.1696;-1.1325,-2.312,.0267;.0833,-.6301,-.9954;1.1561,-2.2447,.2555; 0.7260083 0.5815527 0.3813846 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= 555 RedAO= T EigKep= 4.72D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.078439482786 -860.113464674809 -0.035025192024 -860.113623678622 -0.000159003813 -860.113776915712 -0.000153237090 -860.113785196669 -0.000008280956 -860.113786074626 -0.000000877957 -860.113786091643 -0.000000017017 -860.113786099527 -0.000000007884 -860.113786099626 -0.000000000099 -860.113786100 9 8.571648908593e+02 -3.634927852827e+03 1.120288651904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1368.600S Tue Apr 25 15:45:45 2023 -24.64599 -24.64594 -24.64428 -19.17212 -19.13574 -19.13410 -19.13319 -19.13071 -19.12492 -19.12138 -6.84895 -1.19788 -1.15593 -1.15390 -1.07663 -1.02810 -1.02435 -1.01810 -1.01363 -1.00963 -1.00271 -0.57833 -0.57308 -0.57191 -0.54620 -0.54081 -0.53952 -0.53725 -0.53070 -0.51765 -0.50220 -0.49503 -0.44613 -0.43197 -0.42890 -0.41714 -0.41631 -0.41315 -0.40705 -0.39968 -0.39449 -0.38679 -0.38047 -0.37212 -0.36403 -0.33827 -0.33619 -0.33127 -0.32895 -0.32713 -0.32160 -0.00623 0.01682 0.02321 0.03076 0.05813 0.06813 0.07353 0.09463 0.10438 0.11009 0.11346 0.12776 0.13246 0.14109 0.14330 0.14568 0.15459 0.15513 0.15801 0.17240 0.17329 0.18121 0.18934 0.19158 0.19944 0.20796 0.20997 0.21462 0.21910 0.22749 0.22980 0.23816 0.24043 0.24856 0.25350 0.26419 0.26745 0.27508 0.27639 0.27984 0.28735 0.28965 0.29683 0.30046 0.30527 0.31097 0.31362 0.32729 0.33815 0.34170 0.36170 0.36621 0.37320 0.37639 0.40287 0.41143 0.41652 0.42050 0.44231 0.45120 0.46366 0.47288 0.47670 0.48862 0.49195 0.49661 0.50702 0.51747 0.52572 0.53890 0.55004 0.55806 0.56033 0.56853 0.57723 0.58442 0.60164 0.61159 0.62017 0.62286 0.63315 0.64871 0.65793 0.66248 0.67110 0.67384 0.68820 0.69941 0.70629 0.71354 0.73256 0.73952 0.74266 0.75641 0.77549 0.79597 0.80511 0.81170 0.81856 0.83004 0.84371 0.84548 0.86410 0.87226 0.88894 0.89401 0.91253 0.91377 0.91697 0.92530 0.93451 0.94589 0.96076 0.96847 0.97715 0.98871 0.99727 1.00504 1.01507 1.01718 1.02822 1.03182 1.04383 1.04623 1.04897 1.06413 1.07025 1.08374 1.08577 1.10123 1.10995 1.11511 1.12473 1.13267 1.14033 1.14575 1.14844 1.15562 1.17224 1.17953 1.18776 1.20148 1.20419 1.21368 1.22283 1.23453 1.24847 1.25231 1.26544 1.27315 1.28219 1.29311 1.30305 1.32362 1.32650 1.33559 1.33989 1.34594 1.35379 1.37294 1.38244 1.38425 1.40171 1.40430 1.41750 1.42907 1.43704 1.45421 1.46481 1.47715 1.48761 1.48941 1.50636 1.51025 1.53020 1.54789 1.55565 1.56547 1.57303 1.58511 1.59132 1.60604 1.61141 1.61731 1.63735 1.64635 1.65967 1.66932 1.67529 1.70178 1.70745 1.73141 1.74087 1.75580 1.76460 1.80217 1.81462 1.83341 1.84231 1.86740 1.87152 1.91531 1.91877 1.95088 1.98458 1.99672 2.01334 2.04079 2.04473 2.14670 2.15581 2.20900 2.21953 2.22563 2.24732 2.26388 2.29327 2.29878 2.32386 2.33100 2.36072 2.38225 2.52071 2.59162 2.61007 2.67280 2.68271 2.70668 2.74102 2.74505 2.75717 2.77418 2.78364 2.79147 2.80556 2.82168 2.83045 2.85955 2.89233 2.91139 2.94521 2.97733 3.01299 3.02709 3.12137 3.13620 3.16051 3.16520 3.19743 3.20319 3.22192 3.23268 3.25330 3.27812 3.29951 3.30212 3.31070 3.32937 3.35101 3.35248 3.38341 3.39275 3.40810 3.43336 3.43522 3.44753 3.45413 3.47088 3.47730 3.48731 3.49228 3.51000 3.53966 3.54418 3.55940 3.56879 3.60181 3.63574 3.65206 3.71898 3.75285 3.77441 3.79796 3.80516 3.89165 3.95604 3.97768 4.01704 4.02144 4.02946 4.03822 4.04839 4.07782 4.09846 4.10123 4.11431 4.12530 4.17047 4.19786 4.21321 4.24581 4.24863 4.29788 4.30677 4.31205 4.32992 4.34991 4.38531 4.43961 4.61455 4.62767 4.63703 4.63965 4.65518 4.67575 4.69373 4.70378 4.71462 4.72089 4.73564 4.74164 4.75487 4.76981 4.77593 4.79902 4.83876 4.84762 4.85441 4.86654 4.89765 4.90274 4.90885 4.94220 4.95088 4.95873 4.96975 5.01674 5.02604 5.04062 5.04864 5.06858 5.08220 5.08633 5.09482 5.11117 5.12744 5.14151 5.15206 5.16626 5.17719 5.19152 5.19677 5.20771 5.26182 5.27101 5.28016 5.29344 5.30083 5.31643 5.32532 5.32922 5.33885 5.35052 5.38009 5.39657 5.40959 5.43565 5.44979 5.45698 5.46315 5.47284 5.48028 5.50098 5.52603 5.54589 5.55196 5.56725 5.58448 5.59004 5.59936 5.60672 5.61084 5.61917 5.63888 5.65316 5.66722 5.70196 5.71336 5.74924 5.75885 5.78121 5.80412 5.83649 5.87140 5.89351 5.92054 5.95119 5.97506 6.08123 6.41491 6.49758 6.50438 6.53075 6.55618 6.60764 6.64970 6.65606 6.66550 6.67511 6.70350 6.71667 6.74730 6.75922 6.77771 6.78286 6.82496 6.85565 6.87004 6.91692 6.93321 6.94493 6.96205 6.97344 6.98529 7.00446 7.02860 7.03375 7.04078 7.07997 7.08761 7.09125 7.11649 7.14110 7.15091 7.22967 7.33713 7.36531 7.40076 7.44914 7.46118 7.65634 8.05499 8.08272 14.35691 14.37672 14.38492 14.38788 14.39181 14.39316 14.40355 14.41011 14.41127 14.42022 14.42761 14.43133 14.43604 14.44282 14.45643 14.45907 14.46391 14.48704 14.48747 14.50292 14.54639 14.66036 14.66813 14.67263 14.67625 14.67814 14.69089 14.85861 14.88288 14.98904 15.03818 15.04424 15.07390 15.07915 15.09256 16.04258 19.35349 19.36228 19.36944 19.38737 19.38809 19.39844 19.40836 19.43636 19.44434 19.46298 19.54006 19.57998 19.59698 19.62642 19.64154 49.99683 50.00516 50.01198 50.02908 50.04509 50.05300 50.18293 66.98756 67.05815 67.07410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.944036 0.650265 0.635812 0.284084 -0.738040 0.397472 -1.010647 0.656236 0.302091 0.299159 -0.790953 0.514445 -0.726283 0.399687 0.297887 -0.840392 0.299549 0.523753 -0.799062 0.435065 0.353947 1.274416 -0.478025 -0.455851 -0.540580 -0.00000 2.6031 3.8533 1.0512 4.7674 -63.9990 -66.6947 -67.1554 5.3438 7.1372 -9.5375 1.9507 -0.7450 -1.2057 5.3438 7.1372 -9.5375 11.1250 62.4424 14.0713 -5.2913 -50.0577 -3.4998 10.7341 -9.8924 -20.3451 -18.8433 -1418.5563 -1121.3499 -293.8829 27.5989 183.9515 1.5731 -79.0270 -21.8714 -32.9529 -514.3737 -371.3453 -260.1497 -5.3524 13.8877 32.9844 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF135 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1137861 RMSD=7.072e-09 Dipole=1.1980333,1.4302306,-0.1930039 Quadrupole=5.7010567,4.2045249,-9.9055816,-1.5508412,1.904457,3.9556605 PG=C01 [X(B1F3H14O7)] 0 1.0065943212 1.843546587 -1.003914123 0 1.4412515877 1.9430513731 -0.0786167641 0 1.5942513131 1.2297736102 -1.5780145606 0 2.6270588228 1.3833698094 1.5139163748 0 -0.0698863601 1.8902824522 3.030774069 0 -0.7535085356 1.3843009908 2.5580335381 0 -1.1680600509 0.5481558404 -0.6708847374 0 0.1162184844 1.3597457132 -0.87041925 0 -0.4702554446 2.7508323575 3.2079756954 0 -1.9905246605 0.9828585691 -0.9250055424 0 2.0343685833 2.1216504044 1.321585188 0 1.2867336042 2.0346752067 1.9637521959 0 -1.1629014784 -2.7094577371 -2.2121153025 0 -1.5943678882 -2.3176688394 -1.4336770329 0 -1.3183000829 -3.6587565659 -2.1281062094 0 2.3565469159 0.2181760564 -2.4554555654 0 3.3069228798 0.2618120695 -2.2887117311 0 2.055982845 -0.650208141 -2.0823897431 0 1.3854118323 -2.0154363211 -1.2783547591 0 0.5585450142 -2.3132578477 -1.7143027278 0 1.063178088 -1.6050369016 -0.4595052087 0 -1.3119938883 -0.3204130336 0.4708698489 0 -2.113904373 -1.4605820015 0.166134574 0 -0.0212994743 -0.7618329834 0.8619570225 0 -1.9148769199 0.3404225858 1.5843767952