Gaussian 16 GINC-CIBELES2-093 LAMSABHI Optimization 8h2O-BF3/ CONF122 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5414,-1.8855,-.5289;-.4779,-2.7321,-.9376;1.7189,-2.597,-.3483;.7459,-.8863,-1.4964;.154,-1.2793,.7799;.8194,-.562,1.151;-.8287,-.8949,.8499;.2307,1.1827,-1.6357;-2.899,.1306,-2.1938;-2.1493,-.3847,.9936;-2.4299,-.0435,.1203;1.7324,.4639,1.6305;1.2749,1.3104,1.4237;-2.092,.4187,1.5716;2.4966,.4183,1.0131;-.2981,1.9856,-1.5605;-1.2152,1.6514,-1.5586;-2.8004,.7478,-1.4606;-3.6048,1.2779,-1.4673;.2414,2.6383,.9697;.0302,2.4554,.0182;.5992,3.5314,1.0005;3.7626,.1991,-.2013;3.243,.1969,-1.0112;4.0215,-.7219,-.0926;-1.9002,1.8529,2.4602;-1.5202,1.5759,3.3001;-1.1449,2.2329,1.9629; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084072/Gau-26770.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084072/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF12 #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 8h2O-BF3/ CONF122 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 18 13 15 20 26 23 17 21 18 19 21 22 28 24 25 27 28 1.3866 1.3877 1.4058 1.4935 1.0463 1.0576 1.4547 1.423 0.9643 0.9635 0.9787 0.9913 1.8063 0.9842 0.9835 1.7429 1.6981 1.7679 0.9761 1.6795 1.8273 0.9634 0.9916 0.9627 1.7528 0.9622 0.9629 0.9626 0.9809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 9 11 11 17 13 13 13 21 21 22 15 15 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 21 11 17 19 17 19 19 21 22 28 22 28 28 24 25 25 27 28 28 110.4287 109.7605 108.389 109.3059 108.3081 110.632 115.0958 116.522 108.5539 107.5106 107.203 104.7285 104.2107 104.3639 105.6136 103.3153 101.4832 106.115 113.9798 111.3914 105.1794 94.9099 114.7328 116.8623 103.6369 118.5619 98.3461 106.3164 109.4284 119.3677 101.0524 103.5125 103.7751 104.9606 98.5612 104.4744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 12 10 12 16 16 20 5 5 10 12 10 12 16 16 20 6 7 11 13 14 15 17 21 28 6 7 11 13 14 15 17 21 28 12 10 18 20 26 23 18 20 26 12 10 18 20 26 23 18 20 26 8 8 1 4 6 1 1 1 1 8 8 1 4 6 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.1282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.6215 178.8961 173.1471 177.0913 173.4047 169.9057 174.3311 170.3404 179.765 181.2084 187.1392 172.9599 175.7213 179.8899 179.5737 180.0955 179.9814 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 11 11 6 6 6 15 15 15 6 6 13 13 8 8 8 21 21 21 8 8 8 17 17 17 13 13 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 27 28 27 28 21 22 28 21 22 28 24 25 24 25 9 11 19 9 11 19 13 22 28 13 22 28 14 27 14 27 14 27 -175.4734 -46.6865 64.6963 -166.5168 -55.0844 73.7024 -32.1976 -144.5292 100.3001 -12.0315 102.2594 -8.0095 -29.5767 -139.8457 67.5432 -47.7651 -169.1901 179.344 64.0356 -57.3893 -60.6403 46.5278 -173.2201 -66.0519 -51.147 -169.0469 60.2553 56.894 -61.006 168.2962 48.2689 -58.1984 -60.0154 -166.4827 -51.4014 65.305 -174.0918 -155.4542 -38.7478 81.8554 -1.7787 123.6808 -104.371 105.1097 -129.4308 2.5174 -63.3913 42.797 43.0036 149.1919 166.8565 -86.9552 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 936.8132974248 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.40D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 72 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00001 0.00005 0.00028 0.00048 0.00130 0.00224 0.00365 0.00412 0.00539 0.00669 0.00773 0.00849 0.01175 0.01269 0.01594 0.01693 0.01863 0.01967 0.02126 0.02269 0.02608 0.02903 0.03027 0.03335 0.03438 0.03775 0.04239 0.04326 0.04644 0.04829 0.05487 0.05647 0.05696 0.05836 0.05919 0.06407 0.06504 0.06715 0.06848 0.07070 0.07254 0.07532 0.07829 0.08481 0.08631 0.08942 0.09334 0.10016 0.10167 0.10926 0.11380 0.12670 0.13846 0.16959 0.21400 0.23230 0.27605 0.28217 0.29562 0.32326 0.35550 0.38598 0.41974 0.42975 0.44054 0.47219 0.48523 0.49685 0.50994 0.52201 0.53175 0.54213 0.54557 0.54857 0.54957 0.55683 0.61172 0.65192 -2.10643573e-05 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.63494 2.63903 2.70891 2.81130 1.94968 1.97270 2.87151 2.78116 1.83402 1.82646 1.85319 1.86605 3.40331 1.85855 1.85676 3.36647 3.31039 3.42680 1.84846 3.26328 3.46684 1.82619 1.87132 1.82371 3.34563 1.83372 1.82475 1.82401 1.85760 1.95230 1.90938 1.89026 1.89046 1.90555 1.91584 2.01560 2.01584 1.90884 1.88243 1.87704 1.83987 1.80535 1.78859 1.83460 1.81652 1.83036 1.93287 2.02896 2.00341 1.84114 1.49894 2.02153 2.06573 1.73266 2.10511 1.72297 1.85916 1.88306 2.11735 1.63282 1.93276 1.82927 1.91442 1.71821 1.83844 3.11519 3.18277 3.09182 2.97702 3.07692 2.91856 3.04679 3.00547 2.97747 3.14163 3.15889 3.21946 3.02148 3.09213 3.08921 3.12539 3.14429 3.22102 -2.79475 -0.53674 1.35873 -2.66645 -0.71110 1.54690 -0.53672 -2.51968 1.78922 -0.19374 1.83081 -0.06971 -0.46678 -2.36730 1.22607 -0.77827 -2.85220 -3.08266 1.19618 -0.87775 -1.16344 0.74083 3.13754 -1.24138 -0.83708 -2.84092 1.06500 0.99361 -1.01024 2.89568 0.29284 -1.54946 -1.54304 2.89784 -0.88402 1.14640 -3.09984 -2.81293 -0.78251 1.25444 -0.00434 2.18328 -1.76017 1.92148 -2.17409 0.16565 -1.13576 0.81085 0.63984 2.58645 2.77714 -1.55943 0.00000 -0.00004 -0.00007 -0.00007 -0.00008 0.00002 0.00002 0.00005 -0.00002 -0.00001 -0.00002 0.00012 0.00000 -0.00002 0.00007 0.00001 -0.00001 0.00000 -0.00003 -0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00007 0.00005 0.00003 0.00008 0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00006 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00015 0.00006 0.00011 0.00001 -0.00004 -0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00005 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00005 0.00004 -0.00003 0.00001 0.00003 0.00001 -0.00000 0.00001 0.00000 0.00003 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00009 -0.00007 -0.00000 0.00000 0.00001 -0.00001 -0.00014 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00000 0.00004 -0.00003 -0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00015 0.00014 -0.00003 -0.00001 0.00003 -0.00004 -0.00002 -0.00009 -0.00002 -0.00002 0.00011 0.00001 0.00026 -0.00012 -0.00022 0.00000 -0.00002 0.00032 -0.00002 -0.00011 -0.00016 0.00007 0.00044 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00013 0.00005 0.00005 0.00000 -0.00006 -0.00004 -0.00008 -0.00010 -0.00011 0.00006 -0.00003 -0.00004 -0.00013 -0.00015 -0.00021 -0.00011 0.00031 0.00033 0.00032 0.00035 0.00030 0.00033 0.00013 0.00016 0.00016 0.00020 -0.00010 -0.00006 -0.00009 -0.00005 0.00008 -0.00016 0.00000 0.00013 -0.00010 0.00005 -0.00026 -0.00025 -0.00013 -0.00013 -0.00003 -0.00001 -0.00009 -0.00001 0.00001 -0.00006 -0.00037 -0.00043 -0.00035 -0.00041 0.00004 0.00014 0.00008 0.00020 0.00029 0.00024 -0.00001 -0.00009 -0.00034 -0.00008 -0.00016 -0.00041 0.00030 0.00028 0.00037 0.00034 0.00015 0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00009 -0.00007 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-0.00009 -0.00034 -0.00008 -0.00016 -0.00041 0.00030 0.00028 0.00037 0.00034 0.00015 0.00012 2.63495 2.63903 2.70890 2.81131 1.94966 1.97271 2.87160 2.78109 1.83401 1.82646 1.85320 1.86605 3.40317 1.85855 1.85675 3.36647 3.31037 3.42683 1.84847 3.26331 3.46681 1.82619 1.87133 1.82371 3.34559 1.83372 1.82475 1.82401 1.85760 1.95228 1.90938 1.89025 1.89047 1.90556 1.91585 2.01564 2.01582 1.90884 1.88228 1.87718 1.83984 1.80534 1.78861 1.83456 1.81649 1.83028 1.93285 2.02895 2.00352 1.84115 1.49920 2.02141 2.06550 1.73266 2.10509 1.72330 1.85914 1.88296 2.11718 1.63289 1.93319 1.82926 1.91441 1.71820 1.83844 3.11516 3.18273 3.09168 2.97707 3.07697 2.91857 3.04673 3.00544 2.97739 3.14152 3.15878 3.21952 3.02144 3.09210 3.08907 3.12524 3.14408 3.22091 -2.79444 -0.53641 1.35905 -2.66611 -0.71080 1.54723 -0.53659 -2.51952 1.78938 -0.19355 1.83071 -0.06977 -0.46687 -2.36734 1.22615 -0.77843 -2.85220 -3.08253 1.19608 -0.87770 -1.16370 0.74058 3.13741 -1.24150 -0.83711 -2.84094 1.06491 0.99360 -1.01023 2.89562 0.29247 -1.54989 -1.54339 2.89743 -0.88398 1.14654 -3.09975 -2.81274 -0.78222 1.25467 -0.00435 2.18319 -1.76050 1.92140 -2.17425 0.16524 -1.13546 0.81113 0.64021 2.58680 2.77729 -1.55932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000032 0.001277 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.822033e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 18 13 15 20 26 23 17 21 18 19 21 22 28 24 25 27 28 1.3943 1.3965 1.4335 1.4877 1.0317 1.0439 1.5195 1.4717 0.9705 0.9665 0.9807 0.9875 1.801 0.9835 0.9826 1.7815 1.7518 1.8134 0.9782 1.7269 1.8346 0.9664 0.9903 0.9651 1.7704 0.9704 0.9656 0.9652 0.983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 9 11 11 17 13 13 13 21 21 22 15 15 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 21 11 17 19 17 19 19 21 22 28 22 28 28 24 25 25 27 28 28 111.8583 109.3994 108.3038 108.3155 109.18 109.7696 115.4854 115.4991 109.3682 107.8555 107.5467 105.4169 103.4389 102.4785 105.1151 104.0787 104.872 110.7456 116.2511 114.787 105.4893 85.8831 115.8251 118.3575 99.2743 120.6141 98.7189 106.5219 107.8915 121.3152 93.5539 110.7388 104.8094 109.6881 98.4461 105.335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 10 12 10 12 16 16 20 5 5 10 12 10 12 16 16 6 7 11 13 14 15 17 21 28 6 7 11 13 14 15 17 21 12 10 18 20 26 23 18 20 26 12 10 18 20 26 23 18 20 8 8 1 4 6 1 1 1 1 8 8 1 4 6 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.4875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.3591 177.148 170.5706 176.2943 167.2213 174.5684 172.201 170.5963 180.0019 180.991 184.4613 173.1179 177.1662 176.9985 179.0716 180.1545 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 11 11 6 6 6 15 15 15 6 6 13 13 8 8 8 21 21 21 8 8 8 17 17 17 13 13 21 21 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 27 28 27 28 21 22 28 21 22 28 24 25 24 25 9 11 19 9 11 19 13 22 28 13 22 28 14 27 14 27 14 -160.1272 -30.753 77.8494 -152.7764 -40.7433 88.6309 -30.752 -144.3673 102.5146 -11.1006 104.8976 -3.9942 -26.7443 -135.6361 70.2489 -44.5916 -163.4192 -176.6235 68.536 -50.2916 -66.6603 42.4465 179.7677 -71.1256 -47.9611 -162.7729 61.0198 56.9294 -57.8824 165.9103 16.7787 -88.7775 -88.4097 166.0341 -50.6505 65.684 -177.6075 -161.1691 -44.8346 71.8739 -0.2487 125.0927 -100.8502 110.0926 -124.566 9.4911 -65.0745 46.4583 36.6602 148.1929 159.1182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0291505788 PCM SMD-Coulomb. 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3.11794 3.12023 3.12863 3.14201 3.15880 3.16962 3.19401 3.19910 3.24123 3.25711 3.28353 3.29871 3.31219 3.31536 3.32157 3.33153 3.34113 3.36029 3.48296 3.61725 3.65450 3.67631 3.68786 3.70323 3.71622 3.75973 3.77817 3.80351 3.80522 3.81282 3.83735 3.83984 3.84747 3.87963 3.89854 3.90165 3.91354 3.92669 3.93586 3.94273 3.94998 3.96109 3.97340 3.98586 4.10805 4.26661 4.27589 4.41073 4.65804 4.65958 4.98705 5.00043 5.00601 5.01840 5.03348 5.04450 5.06082 5.11688 5.36814 5.38294 5.40414 5.40735 5.41445 5.44706 5.48515 5.59759 5.61616 5.63444 5.66371 5.67591 5.68520 5.72368 5.74806 5.86476 6.31983 6.32401 6.33722 6.40900 6.42165 6.44130 6.45319 6.60179 6.62213 14.58601 49.87049 49.88593 49.89591 49.91598 49.92331 49.94435 49.95561 49.98862 66.83048 66.84076 66.85710 1-A. 7.9223 2.8829 4.7776 9.6901 -73.0474 -71.8462 -77.3266 -12.0401 3.5734 -11.6972 1.0260 2.2272 -3.2532 -12.0401 3.5734 -11.6972 11.0906 -9.2298 -11.4003 80.5552 0.5364 42.3124 14.2205 -5.2455 40.5336 -21.4507 -1800.9412 -1193.3153 -727.2217 -186.6379 118.6226 35.8927 -77.7110 -55.6992 -65.1298 -429.7914 -386.3977 -292.5191 -90.4413 87.2965 0.1359 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5651,-1.8118,-.5642;-.5787,-2.3423,-1.1594;1.547,-2.7848,-.3658;1.1093,-.788,-1.4071;.1809,-1.2301,.75;.8415,-.5403,1.1404;-.7898,-.8504,.8069;.2929,.9123,-1.4376;-2.974,.0385,-2.2607;-2.1622,-.3379,.9485;-2.451,-.0059,.0721;1.8098,.4979,1.6822;1.3423,1.3492,1.5275;-2.124,.4583,1.5313;2.5343,.4792,1.0188;-.2334,1.7275,-1.4223;-1.1579,1.4153,-1.4908;-2.8366,.6777,-1.5488;-3.598,1.2717,-1.5849;.2647,2.6897,1.0631;.0652,2.4187,.1318;.5966,3.5949,1.0205;3.5913,.2435,-.4357;2.8937,-.197,-.9464;4.2493,-.4441,-.2724;-1.9368,1.906,2.4997;-1.6565,1.6665,3.3918;-1.1339,2.2686,2.0636; 0.000000 1.394350 0.000000 1.396515 2.311801 0.000000 1.433494 2.308012 2.294199 0.000000 1.487676 2.336729 2.351285 2.389712 0.000000 2.144408 3.248594 2.793579 2.573473 1.031724 0.000000 2.154076 2.477280 3.252387 2.917643 1.043907 1.693683 0.000000 2.873546 3.380741 4.048429 1.886314 3.063937 3.009429 3.052381 0.000000 4.338994 3.552222 5.656940 4.252628 4.541715 5.143930 3.869224 3.480438 0.000000 3.449411 3.311811 4.633846 4.056348 2.515028 3.016583 1.471727 3.644662 3.331587 0.000000 3.572573 3.237455 4.888611 3.933935 2.980841 3.502502 2.003187 3.263636 2.391108 0.980668 0.000000 3.453978 4.674044 3.878075 3.418783 2.551049 1.519539 3.056461 3.493673 6.216258 4.124720 4.582657 0.000000 3.869224 4.953509 4.551551 3.637821 2.933561 1.992719 3.146965 3.175488 5.890525 3.932281 4.282945 0.983503 0.000000 4.095795 4.179862 5.252893 4.543323 2.962009 3.153429 2.004337 3.855099 3.908708 0.987473 1.565785 3.936862 3.578937 0.000000 3.410532 4.732464 3.680391 3.085631 2.920942 1.979803 3.586407 3.353357 6.425725 4.767516 5.097528 0.982554 1.560978 4.686429 0.000000 3.728362 4.092933 4.964600 2.851460 3.692964 3.586869 3.453213 0.970521 3.326637 3.688730 3.186820 3.914657 3.365560 3.729484 3.895796 0.000000 3.773750 3.816391 5.120812 3.162492 3.716383 3.839883 3.247807 1.536416 2.405534 3.167397 2.476831 4.440322 3.919821 3.313969 4.561369 0.978164 0.000000 4.328834 3.790798 5.710048 4.211717 4.246167 4.716338 3.474769 3.140267 0.966521 2.779018 1.800953 5.662249 5.232387 3.169124 5.956390 2.809788 1.834573 0.000000 5.280291 4.728469 6.664298 5.141267 5.098168 5.515412 4.255611 3.910234 1.538482 3.327280 2.386135 6.365302 5.839464 3.541952 6.709109 3.399206 2.446158 0.966378 0.000000 4.795980 5.565268 5.801387 4.348496 3.933110 3.281985 3.702686 3.068146 5.344686 3.881929 3.952661 2.752175 1.781458 3.302172 3.168472 2.711283 3.189083 4.526452 4.893186 0.000000 4.316425 4.974893 5.433256 3.706930 3.702611 3.221152 3.445886 2.187288 4.541583 3.636938 3.494816 3.022772 2.173205 3.254938 3.262684 1.726851 2.266158 3.778388 4.204943 0.990261 0.000000 5.634176 6.433022 6.597369 5.036398 4.850344 4.144150 4.661363 3.651129 6.013582 4.804487 4.811773 3.391305 2.419913 4.183418 3.669069 3.184807 3.759694 5.186387 5.457104 0.965065 1.567009 0.000000 3.660412 4.959814 3.654419 2.857975 3.899767 3.264951 4.683512 3.511508 6.817328 5.946156 6.068796 2.779243 3.183545 6.048157 1.813387 4.219521 5.004114 6.538057 7.352848 4.392789 4.181796 4.724444 0.000000 2.859287 4.087196 2.974408 1.935296 3.362110 2.946794 4.131454 2.869793 6.017640 5.401070 5.444215 2.926960 3.304173 5.634273 2.109059 3.702556 4.394393 5.827872 6.686285 4.391167 4.000602 4.850076 0.970364 0.000000 3.940633 5.263046 3.576268 3.356370 4.267852 3.690283 5.169395 4.341709 7.507445 6.527523 6.723469 3.264838 3.860893 6.684791 2.336857 5.112038 5.846294 7.286825 8.139206 5.242256 5.085879 5.597061 0.965617 1.533957 0.000000 5.428505 5.769035 6.507797 5.639099 4.169020 3.943462 3.432010 4.632638 5.217756 2.737214 3.132583 4.085050 3.465159 1.751781 4.921306 4.279658 4.095333 4.325440 4.454940 2.743101 3.142921 3.385064 6.476144 6.295324 7.174611 0.000000 5.716965 6.160015 6.648016 6.058362 4.329550 4.022303 3.710450 5.262313 6.027991 3.200500 3.801108 4.037757 3.545284 2.267091 4.960213 5.020386 4.914405 5.174966 5.356587 3.187604 3.762691 3.797165 6.649397 6.557155 7.263582 0.965226 0.000000 5.142123 5.653031 6.215010 5.140092 3.961677 3.555926 3.380213 4.016673 5.201787 3.015764 3.297593 3.456340 2.695222 2.130934 4.213007 3.640732 3.655447 4.298820 4.514099 1.770432 2.278654 2.416989 5.716249 5.600042 6.464891 0.983001 1.549131 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6284,-1.0535,-.3922;-1.247,-2.392,-.3074;-2.8998,-.9096,-.9516;-1.6466,-.4795,.9213;-.6374,-.3381,-1.2402;-.6143,.6872,-1.1271;.3366,-.7121,-1.206;-.0168,-.0004,1.7411;1.6937,-3.0273,1.5813;1.7152,-1.227,-1.2219;1.8979,-1.6243,-.3441;-.5723,2.1922,-.9216;.2507,2.3288,-.4006;2.322,-.4509,-1.2902;-1.306,2.3401,-.285;.8742,.156,2.0928;1.3631,-.6628,1.8749;2.1659,-2.2211,1.3338;3.0866,-2.3741,1.5842;1.7442,2.2195,.5643;1.4818,1.4918,1.1826;2.0283,2.9589,1.1156;-2.6321,2.2031,.9442;-2.5094,1.2474,1.0588;-3.4974,2.2923,.525;3.3123,.9937,-1.3233;3.196,1.4484,-2.1667;2.8102,1.528,-.6685; 0.6194840 0.4636497 0.3700846 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.25D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 3.11687612e+00 1.13420695e+00 1.87963501e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001992141 0.004507085 0.006645776 -0.009676457 -0.005396610 -0.002671953 0.010565913 -0.004779865 0.002123172 0.000959445 0.008389212 -0.005247407 -0.000590679 0.000670264 0.001351714 -0.002411696 -0.002754966 -0.002606689 0.004218375 -0.002577003 -0.001532750 0.003071131 -0.004636316 -0.000521361 -0.000121133 -0.002178072 -0.002365225 -0.002950966 0.000085885 0.001052277 -0.000661582 0.000731589 -0.001866042 0.001976200 0.000960214 0.002452786 -0.000610547 0.001058379 0.000104722 -0.000429526 -0.000308407 -0.000346379 0.000692914 0.000281659 -0.000222330 0.000341502 0.002356124 -0.000775831 -0.003148355 -0.001346908 -0.000143008 0.002259860 0.000245884 0.001793830 -0.002509189 0.001891389 0.000331528 -0.000460046 -0.000445108 0.001190166 -0.000040715 0.000318369 -0.000289704 0.000969579 0.002421933 0.000373623 0.001181436 0.002350416 0.002249065 -0.002690050 0.000624885 -0.004176732 0.001775452 -0.003426715 0.000996517 -0.002649854 0.000470924 0.000319952 0.000461361 -0.000551009 0.003376868 0.002469768 0.001036768 -0.001596585 0.010565913 0.002849899 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558559018920 -936.558560343319 -0.000001324399 -936.558560351583 -0.000000008264 -936.558560354302 -0.000000002719 -936.558560354653 -0.000000000351 -936.558560355 5 9.335202069623e+02 -4.105895321077e+03 1.293105551370e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT51789.900S Fri May 5 11:38:35 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.993314 -0.435979 -0.438621 -0.437295 -0.941547 0.565174 0.572023 0.301164 0.325327 -0.795286 0.403176 -0.875190 0.451887 0.436629 0.438011 -0.641166 0.378772 -0.647619 0.334425 -0.761481 0.402329 0.346214 -0.581043 0.301088 0.301090 -0.708879 0.306168 0.407315 -0.00000 -24.65872 -24.64996 -24.64755 -19.15975 -19.14782 -19.13365 -19.13154 -19.12666 -19.12578 -19.12549 -19.12280 -6.87094 -1.20951 -1.16690 -1.16306 -1.06048 -1.03695 -1.02777 -1.02372 -1.01847 -1.00977 -1.00435 -1.00216 -0.59368 -0.57957 -0.55056 -0.54905 -0.54579 -0.53901 -0.53755 -0.53282 -0.53108 -0.52392 -0.51099 -0.50068 -0.44366 -0.44114 -0.43575 -0.42671 -0.42508 -0.41177 -0.40473 -0.39922 -0.39615 -0.39437 -0.38767 -0.37893 -0.37400 -0.36970 -0.34228 -0.33495 -0.33145 -0.32942 -0.32670 -0.32461 -0.32279 -0.00512 0.01595 0.02517 0.03259 0.05303 0.06573 0.06953 0.08675 0.09446 0.11149 0.11209 0.12103 0.12923 0.13160 0.13529 0.14367 0.14906 0.15243 0.16110 0.16830 0.17171 0.17564 0.18006 0.18871 0.19765 0.19979 0.20907 0.21495 0.21690 0.22248 0.22837 0.23338 0.23900 0.24429 0.24460 0.25067 0.25522 0.26248 0.27474 0.27817 0.28202 0.28322 0.28485 0.28785 0.29388 0.29951 0.30347 0.30591 0.31021 0.31765 0.31904 0.33788 0.34257 0.35773 0.36062 0.37322 0.38665 0.40014 0.41269 0.41881 0.42240 0.43157 0.44910 0.47983 0.48149 0.49277 0.50715 0.51183 0.51295 0.52369 0.52656 0.55438 0.56062 0.57259 0.57708 0.58123 0.58621 0.59754 0.61058 0.62405 0.63015 0.63483 0.66219 0.67137 0.68691 0.70678 0.71611 0.77989 0.92493 0.94519 0.94836 0.97227 0.97931 0.98634 0.99047 0.99809 1.00340 1.01044 1.02918 1.03405 1.05237 1.06490 1.06986 1.07587 1.08023 1.09615 1.09911 1.10277 1.10814 1.12644 1.13275 1.14824 1.17265 1.18534 1.21276 1.23641 1.26201 1.27489 1.28265 1.28774 1.29548 1.30792 1.30825 1.31900 1.33005 1.34087 1.35423 1.35687 1.37163 1.37242 1.38556 1.39025 1.40573 1.41404 1.42510 1.42970 1.43583 1.44928 1.45676 1.46743 1.48676 1.50286 1.51982 1.52567 1.53671 1.55364 1.55994 1.57759 1.59590 1.61018 1.62710 1.64989 1.65488 1.66316 1.66986 1.68855 1.71595 1.72431 1.74659 1.76267 1.77165 1.81964 1.82877 1.85702 1.89192 1.97298 1.97966 2.00849 2.02458 2.02808 2.04626 2.06942 2.11521 2.13312 2.18353 2.19076 2.21673 2.26350 2.27685 2.29912 2.30928 2.32154 2.35483 2.37588 2.40111 2.42268 2.43772 2.46923 2.56529 2.57160 2.58965 2.60870 2.62828 2.67741 2.69940 2.71504 2.74439 2.76142 2.79629 2.79833 2.83681 2.84563 2.90093 2.91378 3.08109 3.08360 3.09083 3.09957 3.10922 3.11781 3.11931 3.12483 3.13957 3.15506 3.16130 3.18722 3.19265 3.22737 3.24242 3.27472 3.29404 3.30012 3.30965 3.31766 3.33096 3.33862 3.35524 3.47587 3.63166 3.66976 3.68701 3.68797 3.70632 3.72045 3.75233 3.77233 3.79801 3.80451 3.80891 3.82442 3.83682 3.84119 3.88009 3.89350 3.90114 3.90396 3.91778 3.92807 3.93893 3.94722 3.95011 3.95693 3.97624 4.08378 4.23429 4.25062 4.37760 4.63667 4.65003 4.97522 5.00170 5.00644 5.01159 5.03621 5.04604 5.09215 5.09850 5.36742 5.37858 5.40090 5.40644 5.42856 5.46412 5.47280 5.57586 5.60957 5.62225 5.65413 5.67465 5.68715 5.71091 5.75915 5.80506 6.31903 6.32632 6.33841 6.41937 6.42190 6.43832 6.50048 6.61355 6.63079 14.55283 49.86243 49.87096 49.88856 49.90277 49.92039 49.94106 49.95164 49.98201 66.82649 66.83499 66.85573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.997369 -0.443870 -0.406072 -0.429324 -0.921143 0.565392 0.578551 0.289321 0.329745 -0.806304 0.416320 -0.825811 0.421494 0.432007 0.415971 -0.659372 0.397571 -0.669805 0.338845 -0.736329 0.382548 0.347058 -0.646801 0.321715 0.315048 -0.724780 0.313412 0.407244 -0.00000 2.82108122e+00 7.94059311e-01 1.46902623e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.1705 2.0183 3.7339 8.3325 -70.8471 -65.9136 -80.3737 -12.0076 4.9232 -12.8697 1.5311 6.4645 -7.9956 -12.0076 4.9232 -12.8697 -6.6960 -13.5333 -14.0808 65.9193 15.8962 37.2726 31.7365 -8.7689 43.8062 -17.4748 -1768.1129 -1093.9916 -699.3326 -218.7035 73.4596 -27.8442 -72.2677 -23.9655 -63.4351 -357.4747 -370.0267 -281.5225 -100.7764 93.8772 29.0375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5585604 9.188E-9 4.772E-5 9.1133095,-9.6811154,0.5678059,-3.5958178,10.5433461,1.3680607 C01 [X(B1F3H16O8)] -1.429859 2.9479116 -0.1113009 0.000023515 -0.000015625 0.000000722 -0.000009394 0.000015188 0.000005774 -0.000013337 0.000040120 0.000003534 -0.000020751 -0.000029671 0.000062535 0.000108496 0.000051580 -0.000030925 -0.000079479 -0.000036034 -0.000055471 0.000022684 -0.000027411 0.000025312 -0.000044853 -0.000007108 -0.000033617 -0.000014646 0.000000259 0.000016574 -0.000099971 -0.000023887 -0.000109628 -0.000003844 -0.000043015 0.000018796 -0.000005199 0.000044171 -0.000029118 -0.000021537 -0.000036687 0.000030028 0.000082179 0.000073383 0.000111634 0.000042547 -0.000014638 -0.000047193 0.000012225 -0.000013396 -0.000001253 -0.000006993 0.000048190 0.000048140 0.000026191 -0.000061336 -0.000023291 0.000004132 0.000013004 0.000009954 -0.000033179 0.000001215 -0.000079324 0.000032498 -0.000026509 0.000023082 -0.000004858 0.000007786 0.000033022 0.000074157 -0.000082662 -0.000030483 -0.000145759 0.000061847 0.000006253 0.000107321 0.000049249 0.000018411 -0.000109570 -0.000024284 0.000008170 0.000024601 0.000005132 0.000034132 0.000052827 0.000031139 -0.000015773 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5651,-1.8118,-.5642;-.5787,-2.3423,-1.1594;1.547,-2.7848,-.3658;1.1093,-.788,-1.4071;.1809,-1.2301,.75;.8415,-.5403,1.1404;-.7898,-.8504,.8069;.2929,.9123,-1.4376;-2.974,.0385,-2.2607;-2.1622,-.3379,.9485;-2.451,-.0059,.0721;1.8098,.4979,1.6822;1.3423,1.3492,1.5275;-2.124,.4583,1.5313;2.5343,.4792,1.0188;-.2334,1.7275,-1.4223;-1.1579,1.4153,-1.4908;-2.8366,.6777,-1.5488;-3.598,1.2717,-1.5849;.2647,2.6897,1.0631;.0652,2.4187,.1318;.5966,3.5949,1.0205;3.5913,.2435,-.4357;2.8937,-.197,-.9464;4.2493,-.4441,-.2724;-1.9368,1.906,2.4997;-1.6565,1.6665,3.3918;-1.1339,2.2686,2.0636; Gaussian 16 GINC-CIBELES2-093 LAMSABHI Optimization 8h2O-BF3/ CONF122 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5651,-1.8118,-.5642;-.5787,-2.3423,-1.1594;1.547,-2.7848,-.3658;1.1093,-.788,-1.4071;.1809,-1.2301,.75;.8415,-.5403,1.1404;-.7898,-.8504,.8069;.2929,.9123,-1.4376;-2.974,.0385,-2.2607;-2.1622,-.3379,.9485;-2.451,-.0059,.0721;1.8098,.4979,1.6822;1.3423,1.3492,1.5275;-2.124,.4583,1.5313;2.5343,.4792,1.0188;-.2334,1.7275,-1.4223;-1.1579,1.4153,-1.4908;-2.8366,.6777,-1.5488;-3.598,1.2717,-1.5849;.2647,2.6897,1.0631;.0652,2.4187,.1318;.5966,3.5949,1.0205;3.5913,.2435,-.4357;2.8937,-.197,-.9464;4.2493,-.4441,-.2724;-1.9368,1.906,2.4997;-1.6565,1.6665,3.3918;-1.1339,2.2686,2.0636; Optimization 8h2O-BF3/ CONF122 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF122/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 11 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 18 13 15 20 26 23 17 21 18 19 21 22 28 24 25 27 28 1.3943 1.3965 1.4335 1.4877 1.0317 1.0439 1.5195 1.4717 0.9705 0.9665 0.9807 0.9875 1.801 0.9835 0.9826 1.7815 1.7518 1.8134 0.9782 1.7269 1.8346 0.9664 0.9903 0.9651 1.7704 0.9704 0.9656 0.9652 0.983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 17 9 9 9 11 11 17 13 13 13 21 21 22 15 15 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 17 21 21 11 17 19 17 19 19 21 22 28 22 28 28 24 25 25 27 28 28 111.8583 109.3994 108.3038 108.3155 109.18 109.7696 115.4854 115.4991 109.3682 107.8555 107.5467 105.4169 103.4389 102.4785 105.1151 104.0787 104.872 110.7456 116.2511 114.787 105.4893 85.8831 115.8251 118.3575 99.2743 120.6141 98.7189 106.5219 107.8915 121.3152 93.5539 110.7388 104.8094 109.6881 98.4461 105.335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 10 12 10 12 16 16 20 5 5 10 12 10 12 16 16 20 6 7 11 13 14 15 17 21 28 6 7 11 13 14 15 17 21 28 12 10 18 20 26 23 18 20 26 12 10 18 20 26 23 18 20 26 8 8 1 4 6 1 1 1 1 8 8 1 4 6 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.4875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.3591 177.148 170.5706 176.2943 167.2213 174.5684 172.201 170.5963 180.0019 180.991 184.4613 173.1179 177.1662 176.9985 179.0716 180.1545 184.5507 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 11 11 6 6 6 15 15 15 6 6 13 13 8 8 8 21 21 21 8 8 8 17 17 17 13 13 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 27 28 27 28 21 22 28 21 22 28 24 25 24 25 9 11 19 9 11 19 13 22 28 13 22 28 14 27 14 27 14 27 -160.1272 -30.753 77.8494 -152.7764 -40.7433 88.6309 -30.752 -144.3673 102.5146 -11.1006 104.8976 -3.9942 -26.7443 -135.6361 70.2489 -44.5916 -163.4192 -176.6235 68.536 -50.2916 -66.6603 42.4465 179.7677 -71.1256 -47.9611 -162.7729 61.0198 56.9294 -57.8824 165.9103 16.7787 -88.7775 -88.4097 166.0341 -50.6505 65.684 -177.6075 -161.1691 -44.8346 71.8739 -0.2487 125.0927 -100.8502 110.0926 -124.566 9.4911 -65.0745 46.4583 36.6602 148.1929 159.1182 -89.349 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00192 -0.00055 0.00039 0.00140 0.00155 0.00203 0.00223 0.00243 0.00314 0.00327 0.00468 0.00488 0.00554 0.00591 0.00636 0.00697 0.00725 0.00768 0.00867 0.00911 0.01046 0.01072 0.01142 0.01188 0.01298 0.01321 0.01354 0.01426 0.01501 0.01598 0.01628 0.01705 0.01812 0.01958 0.01986 0.02098 0.02185 0.02512 0.02679 0.03163 0.03357 0.03847 0.04299 0.05336 0.05345 0.05840 0.05999 0.06308 0.06599 0.06671 0.07914 0.08994 0.10054 0.14250 0.16336 0.19077 0.21567 0.27296 0.27878 0.29698 0.32710 0.37076 0.38782 0.40313 0.42464 0.43601 0.44907 0.45532 0.46760 0.47243 0.48094 0.49718 0.50208 0.52240 0.52534 0.52570 0.52647 0.52738 Angle between quadratic step and forces= 75.85 degrees. 1 2 3 0.01929726 0.00022701 0.00000002 0.00020139 0.00001162 0.00001162 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.63494 2.63903 2.70891 2.81130 1.94968 1.97270 2.87151 2.78116 1.83402 1.82646 1.85319 1.86605 3.40331 1.85855 1.85676 3.36647 3.31039 3.42680 1.84846 3.26328 3.46684 1.82619 1.87132 1.82371 3.34563 1.83372 1.82475 1.82401 1.85760 1.95230 1.90938 1.89026 1.89046 1.90555 1.91584 2.01560 2.01584 1.90884 1.88243 1.87704 1.83987 1.80535 1.78859 1.83460 1.81652 1.83036 1.93287 2.02896 2.00341 1.84114 1.49894 2.02153 2.06573 1.73266 2.10511 1.72297 1.85916 1.88306 2.11735 1.63282 1.93276 1.82927 1.91442 1.71821 1.83844 3.11519 3.18277 3.09182 2.97702 3.07692 2.91856 3.04679 3.00547 2.97747 3.14163 3.15889 3.21946 3.02148 3.09213 3.08921 3.12539 3.14429 3.22102 -2.79475 -0.53674 1.35873 -2.66645 -0.71110 1.54690 -0.53672 -2.51968 1.78922 -0.19374 1.83081 -0.06971 -0.46678 -2.36730 1.22607 -0.77827 -2.85220 -3.08266 1.19618 -0.87775 -1.16344 0.74083 3.13754 -1.24138 -0.83708 -2.84092 1.06500 0.99361 -1.01024 2.89568 0.29284 -1.54946 -1.54304 2.89784 -0.88402 1.14640 -3.09984 -2.81293 -0.78251 1.25444 -0.00434 2.18328 -1.76017 1.92148 -2.17409 0.16565 -1.13576 0.81085 0.63984 2.58645 2.77714 -1.55943 0.00000 -0.00004 -0.00007 -0.00007 -0.00008 0.00002 0.00002 0.00005 -0.00002 -0.00001 -0.00002 0.00012 0.00000 -0.00002 0.00007 0.00001 -0.00001 0.00000 -0.00003 -0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00007 0.00005 0.00003 0.00008 0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00006 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00015 0.00006 0.00011 0.00001 -0.00004 -0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00005 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00005 0.00004 -0.00003 0.00001 0.00003 0.00001 -0.00000 0.00001 0.00000 0.00003 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00035 -0.00029 0.00019 -0.00097 0.00051 0.00306 -0.00106 -0.00011 0.00002 0.00015 0.00035 -0.00319 -0.00009 -0.00016 0.00167 -0.00184 0.00063 0.00008 -0.00060 -0.00058 0.00002 0.00002 0.00003 -0.00069 0.00016 -0.00010 0.00006 0.00032 0.00032 -0.00036 -0.00026 0.00020 0.00042 -0.00033 0.00109 -0.00081 0.00024 -0.00616 0.00410 0.00056 -0.00211 0.00338 -0.00041 -0.00138 0.00064 -0.00272 0.00120 0.00265 0.00033 0.00743 -0.00249 -0.00852 -0.00338 -0.00194 0.01245 0.00006 0.00051 -0.00710 -0.00467 0.02641 0.00244 0.00278 -0.00291 -0.00016 -0.00003 -0.00313 -0.00650 -0.00048 0.00619 -0.00072 -0.00700 0.00067 -0.00122 -0.00445 -0.00512 0.00104 0.00375 -0.00310 -0.01135 0.00409 0.00056 -0.00196 0.01438 0.01503 0.01390 0.01454 0.01360 0.01425 0.00541 0.00569 0.00549 0.00577 0.00019 0.00010 0.00055 0.00046 -0.00635 -0.01234 -0.00568 -0.00490 -0.01089 -0.00422 -0.01297 -0.01273 -0.00825 -0.00801 -0.00657 -0.00267 -0.00449 -0.00367 0.00023 -0.00160 -0.01629 -0.01945 -0.01387 -0.01702 0.00871 0.01335 0.01373 0.01097 0.01560 0.01598 0.00005 -0.00349 -0.01233 -0.00224 -0.00578 -0.01463 0.01501 0.01691 0.01506 0.01695 0.01087 0.01277 0.00022 -0.00035 -0.00029 0.00019 -0.00097 0.00051 0.00306 -0.00106 -0.00011 0.00002 0.00015 0.00035 -0.00320 -0.00009 -0.00016 0.00167 -0.00184 0.00063 0.00008 -0.00060 -0.00058 0.00002 0.00002 0.00003 -0.00069 0.00016 -0.00010 0.00006 0.00032 0.00032 -0.00036 -0.00026 0.00020 0.00042 -0.00033 0.00109 -0.00080 0.00024 -0.00615 0.00411 0.00056 -0.00211 0.00339 -0.00040 -0.00137 0.00064 -0.00276 0.00121 0.00266 0.00032 0.00738 -0.00248 -0.00852 -0.00338 -0.00193 0.01244 0.00004 0.00051 -0.00709 -0.00468 0.02641 0.00243 0.00280 -0.00294 -0.00015 -0.00003 -0.00313 -0.00650 -0.00048 0.00617 -0.00072 -0.00700 0.00066 -0.00126 -0.00447 -0.00511 0.00108 0.00374 -0.00313 -0.01135 0.00405 0.00058 -0.00194 0.01438 0.01503 0.01389 0.01455 0.01360 0.01425 0.00539 0.00571 0.00547 0.00578 0.00018 0.00010 0.00055 0.00046 -0.00635 -0.01234 -0.00567 -0.00491 -0.01090 -0.00423 -0.01298 -0.01274 -0.00824 -0.00800 -0.00657 -0.00268 -0.00452 -0.00366 0.00023 -0.00161 -0.01629 -0.01946 -0.01386 -0.01702 0.00871 0.01336 0.01372 0.01098 0.01563 0.01598 0.00005 -0.00349 -0.01233 -0.00225 -0.00578 -0.01462 0.01500 0.01690 0.01506 0.01695 0.01088 0.01277 2.63516 2.63868 2.70862 2.81148 1.94871 1.97321 2.87457 2.78010 1.83391 1.82648 1.85334 1.86640 3.40011 1.85846 1.85660 3.36814 3.30855 3.42744 1.84854 3.26268 3.46626 1.82621 1.87134 1.82374 3.34494 1.83389 1.82465 1.82407 1.85793 1.95262 1.90902 1.89000 1.89066 1.90597 1.91551 2.01669 2.01504 1.90907 1.87628 1.88115 1.84043 1.80324 1.79197 1.83421 1.81514 1.83101 1.93012 2.03017 2.00607 1.84146 1.50633 2.01905 2.05721 1.72928 2.10318 1.73541 1.85920 1.88357 2.11026 1.62815 1.95916 1.83170 1.91721 1.71527 1.83829 3.11517 3.17963 3.08531 2.97654 3.08308 2.91784 3.03979 3.00614 2.97621 3.13716 3.15378 3.22054 3.02522 3.08900 3.07786 3.12944 3.14486 3.21907 -2.78037 -0.52171 1.37262 -2.65191 -0.69750 1.56115 -0.53133 -2.51398 1.79468 -0.18796 1.83099 -0.06961 -0.46623 -2.36683 1.21973 -0.79061 -2.85787 -3.08757 1.18528 -0.88198 -1.17642 0.72809 3.12930 -1.24937 -0.84365 -2.84360 1.06048 0.98994 -1.01001 2.89407 0.27655 -1.56891 -1.55690 2.88082 -0.87530 1.15977 -3.08612 -2.80196 -0.76688 1.27042 -0.00429 2.17979 -1.77249 1.91923 -2.17987 0.15103 -1.12076 0.82775 0.65490 2.60340 2.78802 -1.54667 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000032 0.085103 0.019327 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.132312e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 942.7287165861 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0299126979 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.394350 0.000000 1.396515 2.311801 0.000000 1.433494 2.308012 2.294199 0.000000 1.487676 2.336729 2.351285 2.389712 0.000000 2.144408 3.248594 2.793579 2.573473 1.031724 0.000000 2.154076 2.477280 3.252387 2.917643 1.043907 1.693683 0.000000 2.873546 3.380741 4.048429 1.886314 3.063937 3.009429 3.052381 0.000000 4.338994 3.552222 5.656940 4.252628 4.541715 5.143930 3.869224 3.480438 0.000000 3.449411 3.311811 4.633846 4.056348 2.515028 3.016583 1.471727 3.644662 3.331587 0.000000 3.572573 3.237455 4.888611 3.933935 2.980841 3.502502 2.003187 3.263636 2.391108 0.980668 0.000000 3.453978 4.674044 3.878075 3.418783 2.551049 1.519539 3.056461 3.493673 6.216258 4.124720 4.582657 0.000000 3.869224 4.953509 4.551551 3.637821 2.933561 1.992719 3.146965 3.175488 5.890525 3.932281 4.282945 0.983503 0.000000 4.095795 4.179862 5.252893 4.543323 2.962009 3.153429 2.004337 3.855099 3.908708 0.987473 1.565785 3.936862 3.578937 0.000000 3.410532 4.732464 3.680391 3.085631 2.920942 1.979803 3.586407 3.353357 6.425725 4.767516 5.097528 0.982554 1.560978 4.686429 0.000000 3.728362 4.092933 4.964600 2.851460 3.692964 3.586869 3.453213 0.970521 3.326637 3.688730 3.186820 3.914657 3.365560 3.729484 3.895796 0.000000 3.773750 3.816391 5.120812 3.162492 3.716383 3.839883 3.247807 1.536416 2.405534 3.167397 2.476831 4.440322 3.919821 3.313969 4.561369 0.978164 0.000000 4.328834 3.790798 5.710048 4.211717 4.246167 4.716338 3.474769 3.140267 0.966521 2.779018 1.800953 5.662249 5.232387 3.169124 5.956390 2.809788 1.834573 0.000000 5.280291 4.728469 6.664298 5.141267 5.098168 5.515412 4.255611 3.910234 1.538482 3.327280 2.386135 6.365302 5.839464 3.541952 6.709109 3.399206 2.446158 0.966378 0.000000 4.795980 5.565268 5.801387 4.348496 3.933110 3.281985 3.702686 3.068146 5.344686 3.881929 3.952661 2.752175 1.781458 3.302172 3.168472 2.711283 3.189083 4.526452 4.893186 0.000000 4.316425 4.974893 5.433256 3.706930 3.702611 3.221152 3.445886 2.187288 4.541583 3.636938 3.494816 3.022772 2.173205 3.254938 3.262684 1.726851 2.266158 3.778388 4.204943 0.990261 0.000000 5.634176 6.433022 6.597369 5.036398 4.850344 4.144150 4.661363 3.651129 6.013582 4.804487 4.811773 3.391305 2.419913 4.183418 3.669069 3.184807 3.759694 5.186387 5.457104 0.965065 1.567009 0.000000 3.660412 4.959814 3.654419 2.857975 3.899767 3.264951 4.683512 3.511508 6.817328 5.946156 6.068796 2.779243 3.183545 6.048157 1.813387 4.219521 5.004114 6.538057 7.352848 4.392789 4.181796 4.724444 0.000000 2.859287 4.087196 2.974408 1.935296 3.362110 2.946794 4.131454 2.869793 6.017640 5.401070 5.444215 2.926960 3.304173 5.634273 2.109059 3.702556 4.394393 5.827872 6.686285 4.391167 4.000602 4.850076 0.970364 0.000000 3.940633 5.263046 3.576268 3.356370 4.267852 3.690283 5.169395 4.341709 7.507445 6.527523 6.723469 3.264838 3.860893 6.684791 2.336857 5.112038 5.846294 7.286825 8.139206 5.242256 5.085879 5.597061 0.965617 1.533957 0.000000 5.428505 5.769035 6.507797 5.639099 4.169020 3.943462 3.432010 4.632638 5.217756 2.737214 3.132583 4.085050 3.465159 1.751781 4.921306 4.279658 4.095333 4.325440 4.454940 2.743101 3.142921 3.385064 6.476144 6.295324 7.174611 0.000000 5.716965 6.160015 6.648016 6.058362 4.329550 4.022303 3.710450 5.262313 6.027991 3.200500 3.801108 4.037757 3.545284 2.267091 4.960213 5.020386 4.914405 5.174966 5.356587 3.187604 3.762691 3.797165 6.649397 6.557155 7.263582 0.965226 0.000000 5.142123 5.653031 6.215010 5.140092 3.961677 3.555926 3.380213 4.016673 5.201787 3.015764 3.297593 3.456340 2.695222 2.130934 4.213007 3.640732 3.655447 4.298820 4.514099 1.770432 2.278654 2.416989 5.716249 5.600042 6.464891 0.983001 1.549131 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6284,-1.0535,-.3922;-1.247,-2.392,-.3074;-2.8998,-.9096,-.9516;-1.6466,-.4795,.9213;-.6374,-.3381,-1.2402;-.6143,.6872,-1.1271;.3366,-.7121,-1.206;-.0168,-.0004,1.7411;1.6937,-3.0273,1.5813;1.7152,-1.227,-1.2219;1.8979,-1.6243,-.3441;-.5723,2.1922,-.9216;.2507,2.3288,-.4006;2.322,-.4509,-1.2902;-1.306,2.3401,-.285;.8742,.156,2.0928;1.3631,-.6628,1.8749;2.1659,-2.2211,1.3338;3.0866,-2.3741,1.5842;1.7442,2.2195,.5643;1.4818,1.4918,1.1826;2.0283,2.9589,1.1156;-2.6321,2.2031,.9442;-2.5094,1.2474,1.0588;-3.4974,2.2923,.525;3.3123,.9937,-1.3233;3.196,1.4484,-2.1667;2.8102,1.528,-.6685; 0.6194840 0.4636497 0.3700846 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.25D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558560354709 -936.558560355 1 9.335202239645e+02 -4.105895324490e+03 1.293105537781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.94D+01 1.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.77D+00 1.26D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 4.23D-02 2.22D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.30D-04 9.51D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.45D-07 4.88D-05. 57 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.85D-10 1.09D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.55D-13 3.15D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.40D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 486 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.206 -1.279 107.669 -1.079 -0.648 99.189 100.845 -1.249 101.234 0.054 -0.838 93.230 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7112.600S Fri May 5 11:53:25 2023 -24.65872 -24.64996 -24.64755 -19.15975 -19.14782 -19.13365 -19.13153 -19.12666 -19.12578 -19.12549 -19.12280 -6.87094 -1.20951 -1.16690 -1.16306 -1.06048 -1.03695 -1.02777 -1.02372 -1.01847 -1.00977 -1.00435 -1.00216 -0.59368 -0.57957 -0.55056 -0.54905 -0.54579 -0.53901 -0.53755 -0.53282 -0.53108 -0.52392 -0.51099 -0.50068 -0.44366 -0.44114 -0.43575 -0.42671 -0.42508 -0.41177 -0.40473 -0.39922 -0.39615 -0.39437 -0.38768 -0.37893 -0.37400 -0.36970 -0.34228 -0.33495 -0.33145 -0.32942 -0.32670 -0.32461 -0.32279 -0.00512 0.01595 0.02517 0.03259 0.05303 0.06573 0.06953 0.08675 0.09446 0.11149 0.11209 0.12103 0.12923 0.13160 0.13529 0.14367 0.14906 0.15243 0.16110 0.16830 0.17171 0.17564 0.18006 0.18871 0.19765 0.19979 0.20907 0.21495 0.21690 0.22248 0.22837 0.23338 0.23900 0.24429 0.24460 0.25067 0.25522 0.26248 0.27474 0.27817 0.28202 0.28322 0.28485 0.28785 0.29388 0.29951 0.30347 0.30591 0.31021 0.31765 0.31904 0.33788 0.34257 0.35773 0.36062 0.37322 0.38665 0.40014 0.41269 0.41881 0.42240 0.43157 0.44910 0.47983 0.48149 0.49277 0.50715 0.51183 0.51295 0.52369 0.52656 0.55438 0.56062 0.57259 0.57708 0.58123 0.58621 0.59754 0.61058 0.62405 0.63015 0.63483 0.66219 0.67137 0.68691 0.70678 0.71611 0.77989 0.92493 0.94519 0.94836 0.97227 0.97931 0.98634 0.99047 0.99809 1.00340 1.01044 1.02918 1.03405 1.05237 1.06490 1.06986 1.07587 1.08023 1.09615 1.09911 1.10277 1.10814 1.12644 1.13275 1.14824 1.17265 1.18534 1.21276 1.23641 1.26201 1.27489 1.28265 1.28774 1.29548 1.30792 1.30825 1.31900 1.33005 1.34087 1.35423 1.35687 1.37163 1.37242 1.38556 1.39025 1.40573 1.41404 1.42510 1.42970 1.43583 1.44928 1.45676 1.46743 1.48676 1.50286 1.51982 1.52567 1.53671 1.55364 1.55994 1.57759 1.59590 1.61018 1.62710 1.64989 1.65488 1.66316 1.66986 1.68855 1.71595 1.72431 1.74659 1.76267 1.77165 1.81964 1.82877 1.85702 1.89192 1.97298 1.97966 2.00849 2.02458 2.02808 2.04626 2.06942 2.11521 2.13312 2.18353 2.19076 2.21673 2.26350 2.27685 2.29912 2.30928 2.32154 2.35483 2.37588 2.40111 2.42268 2.43772 2.46923 2.56529 2.57160 2.58965 2.60870 2.62828 2.67741 2.69940 2.71504 2.74439 2.76142 2.79629 2.79833 2.83681 2.84563 2.90093 2.91378 3.08109 3.08360 3.09083 3.09957 3.10922 3.11781 3.11931 3.12483 3.13957 3.15506 3.16129 3.18722 3.19265 3.22737 3.24242 3.27472 3.29404 3.30012 3.30965 3.31766 3.33096 3.33862 3.35524 3.47587 3.63166 3.66976 3.68701 3.68797 3.70632 3.72045 3.75233 3.77233 3.79801 3.80451 3.80891 3.82442 3.83682 3.84119 3.88009 3.89350 3.90114 3.90396 3.91778 3.92807 3.93893 3.94722 3.95011 3.95693 3.97624 4.08378 4.23429 4.25062 4.37760 4.63667 4.65003 4.97522 5.00170 5.00645 5.01159 5.03621 5.04604 5.09215 5.09850 5.36742 5.37858 5.40090 5.40644 5.42856 5.46412 5.47280 5.57586 5.60957 5.62225 5.65413 5.67465 5.68715 5.71091 5.75915 5.80506 6.31903 6.32632 6.33841 6.41937 6.42190 6.43832 6.50048 6.61355 6.63079 14.55283 49.86243 49.87096 49.88856 49.90277 49.92039 49.94106 49.95164 49.98201 66.82648 66.83499 66.85573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.997371 -0.443870 -0.406073 -0.429323 -0.921144 0.565392 0.578551 0.289321 0.329744 -0.806305 0.416321 -0.825812 0.421494 0.432007 0.415972 -0.659372 0.397572 -0.669804 0.338845 -0.736327 0.382547 0.347057 -0.646801 0.321715 0.315048 -0.724780 0.313412 0.407244 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.997371 -0.443870 -0.406073 -0.429323 0.222800 0.042023 0.011654 0.027520 -0.001215 -0.006724 -0.010038 -0.004124 0.00000 2.82108262e+00 7.94059939e-01 1.46902736e+00 1.07206112e+02 -1.27885638e+00 1.07669285e+02 -1.07868759e+00 -6.48238785e-01 9.91892204e+01 -53.7746 -18.7184 -13.3974 -7.3513 -0.0012 -0.0008 -0.0005 8.8233 26.7413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.9130 -16.4590 25.6870 39.0652 51.6423 61.5166 76.4489 80.1774 94.0855 96.7558 114.1126 131.1780 143.1191 164.4502 184.8992 194.4083 216.8207 219.7479 227.3427 233.7745 246.9120 258.2188 269.6048 271.7013 276.0944 296.4798 313.6314 319.6831 346.4725 374.4296 399.2532 439.8990 469.8143 475.6528 497.4825 508.4870 515.6796 552.2958 605.7158 618.7464 631.0325 691.2670 728.9838 738.2962 756.8851 801.3981 848.6867 874.9619 917.7968 985.5391 1006.7522 1049.1389 1134.7402 1353.9977 1585.9268 1593.2082 1595.3037 1614.8689 1641.4402 1647.9884 1656.8070 1738.8014 2255.2815 2532.3784 3272.2655 3334.8530 3420.9050 3449.3664 3464.4477 3490.8357 3548.2923 3709.6744 3725.4030 3776.1533 3828.0982 3831.7989 3833.6311 3855.4035 2.4170 7.1792 5.4325 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EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5651,-1.8118,-.5642;-.5787,-2.3423,-1.1594;1.547,-2.7848,-.3658;1.1093,-.788,-1.4071;.1809,-1.2301,.75;.8415,-.5403,1.1404;-.7898,-.8504,.8069;.2929,.9123,-1.4376;-2.974,.0385,-2.2607;-2.1622,-.3379,.9485;-2.451,-.0059,.0721;1.8098,.4979,1.6822;1.3423,1.3492,1.5275;-2.124,.4583,1.5313;2.5343,.4792,1.0188;-.2334,1.7275,-1.4223;-1.1579,1.4153,-1.4908;-2.8366,.6777,-1.5488;-3.598,1.2717,-1.5849;.2647,2.6897,1.0631;.0652,2.4187,.1318;.5966,3.5949,1.0205;3.5913,.2435,-.4357;2.8937,-.197,-.9464;4.2493,-.4441,-.2724;-1.9368,1.906,2.4997;-1.6565,1.6665,3.3918;-1.1339,2.2686,2.0636; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF122 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 942.7287165861 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0299126979 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394350 0.000000 1.396515 2.311801 0.000000 1.433494 2.308012 2.294199 0.000000 1.487676 2.336729 2.351285 2.389712 0.000000 2.144408 3.248594 2.793579 2.573473 1.031724 0.000000 2.154076 2.477280 3.252387 2.917643 1.043907 1.693683 0.000000 2.873546 3.380741 4.048429 1.886314 3.063937 3.009429 3.052381 0.000000 4.338994 3.552222 5.656940 4.252628 4.541715 5.143930 3.869224 3.480438 0.000000 3.449411 3.311811 4.633846 4.056348 2.515028 3.016583 1.471727 3.644662 3.331587 0.000000 3.572573 3.237455 4.888611 3.933935 2.980841 3.502502 2.003187 3.263636 2.391108 0.980668 0.000000 3.453978 4.674044 3.878075 3.418783 2.551049 1.519539 3.056461 3.493673 6.216258 4.124720 4.582657 0.000000 3.869224 4.953509 4.551551 3.637821 2.933561 1.992719 3.146965 3.175488 5.890525 3.932281 4.282945 0.983503 0.000000 4.095795 4.179862 5.252893 4.543323 2.962009 3.153429 2.004337 3.855099 3.908708 0.987473 1.565785 3.936862 3.578937 0.000000 3.410532 4.732464 3.680391 3.085631 2.920942 1.979803 3.586407 3.353357 6.425725 4.767516 5.097528 0.982554 1.560978 4.686429 0.000000 3.728362 4.092933 4.964600 2.851460 3.692964 3.586869 3.453213 0.970521 3.326637 3.688730 3.186820 3.914657 3.365560 3.729484 3.895796 0.000000 3.773750 3.816391 5.120812 3.162492 3.716383 3.839883 3.247807 1.536416 2.405534 3.167397 2.476831 4.440322 3.919821 3.313969 4.561369 0.978164 0.000000 4.328834 3.790798 5.710048 4.211717 4.246167 4.716338 3.474769 3.140267 0.966521 2.779018 1.800953 5.662249 5.232387 3.169124 5.956390 2.809788 1.834573 0.000000 5.280291 4.728469 6.664298 5.141267 5.098168 5.515412 4.255611 3.910234 1.538482 3.327280 2.386135 6.365302 5.839464 3.541952 6.709109 3.399206 2.446158 0.966378 0.000000 4.795980 5.565268 5.801387 4.348496 3.933110 3.281985 3.702686 3.068146 5.344686 3.881929 3.952661 2.752175 1.781458 3.302172 3.168472 2.711283 3.189083 4.526452 4.893186 0.000000 4.316425 4.974893 5.433256 3.706930 3.702611 3.221152 3.445886 2.187288 4.541583 3.636938 3.494816 3.022772 2.173205 3.254938 3.262684 1.726851 2.266158 3.778388 4.204943 0.990261 0.000000 5.634176 6.433022 6.597369 5.036398 4.850344 4.144150 4.661363 3.651129 6.013582 4.804487 4.811773 3.391305 2.419913 4.183418 3.669069 3.184807 3.759694 5.186387 5.457104 0.965065 1.567009 0.000000 3.660412 4.959814 3.654419 2.857975 3.899767 3.264951 4.683512 3.511508 6.817328 5.946156 6.068796 2.779243 3.183545 6.048157 1.813387 4.219521 5.004114 6.538057 7.352848 4.392789 4.181796 4.724444 0.000000 2.859287 4.087196 2.974408 1.935296 3.362110 2.946794 4.131454 2.869793 6.017640 5.401070 5.444215 2.926960 3.304173 5.634273 2.109059 3.702556 4.394393 5.827872 6.686285 4.391167 4.000602 4.850076 0.970364 0.000000 3.940633 5.263046 3.576268 3.356370 4.267852 3.690283 5.169395 4.341709 7.507445 6.527523 6.723469 3.264838 3.860893 6.684791 2.336857 5.112038 5.846294 7.286825 8.139206 5.242256 5.085879 5.597061 0.965617 1.533957 0.000000 5.428505 5.769035 6.507797 5.639099 4.169020 3.943462 3.432010 4.632638 5.217756 2.737214 3.132583 4.085050 3.465159 1.751781 4.921306 4.279658 4.095333 4.325440 4.454940 2.743101 3.142921 3.385064 6.476144 6.295324 7.174611 0.000000 5.716965 6.160015 6.648016 6.058362 4.329550 4.022303 3.710450 5.262313 6.027991 3.200500 3.801108 4.037757 3.545284 2.267091 4.960213 5.020386 4.914405 5.174966 5.356587 3.187604 3.762691 3.797165 6.649397 6.557155 7.263582 0.965226 0.000000 5.142123 5.653031 6.215010 5.140092 3.961677 3.555926 3.380213 4.016673 5.201787 3.015764 3.297593 3.456340 2.695222 2.130934 4.213007 3.640732 3.655447 4.298820 4.514099 1.770432 2.278654 2.416989 5.716249 5.600042 6.464891 0.983001 1.549131 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6284,-1.0535,-.3922;-1.247,-2.392,-.3074;-2.8998,-.9096,-.9516;-1.6466,-.4795,.9213;-.6374,-.3381,-1.2402;-.6143,.6872,-1.1271;.3366,-.7121,-1.206;-.0168,-.0004,1.7411;1.6937,-3.0273,1.5813;1.7152,-1.227,-1.2219;1.8979,-1.6243,-.3441;-.5723,2.1922,-.9216;.2507,2.3288,-.4006;2.322,-.4509,-1.2902;-1.306,2.3401,-.285;.8742,.156,2.0928;1.3631,-.6628,1.8749;2.1659,-2.2211,1.3338;3.0866,-2.3741,1.5842;1.7442,2.2195,.5643;1.4818,1.4918,1.1826;2.0283,2.9589,1.1156;-2.6321,2.2031,.9442;-2.5094,1.2474,1.0588;-3.4974,2.2923,.525;3.3123,.9937,-1.3233;3.196,1.4484,-2.1667;2.8102,1.528,-.6685; 0.6194840 0.4636497 0.3700846 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.25D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558560354687 -936.558560354674 0.000000000013 -936.558560355 2 9.335202127124e+02 -4.105895312071e+03 1.293105536615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT156.800S Fri May 5 11:53:45 2023 -24.65872 -24.64996 -24.64755 -19.15975 -19.14782 -19.13365 -19.13153 -19.12666 -19.12578 -19.12549 -19.12280 -6.87094 -1.20951 -1.16690 -1.16306 -1.06048 -1.03695 -1.02777 -1.02372 -1.01847 -1.00977 -1.00435 -1.00216 -0.59368 -0.57957 -0.55056 -0.54905 -0.54579 -0.53901 -0.53755 -0.53282 -0.53108 -0.52392 -0.51099 -0.50068 -0.44366 -0.44114 -0.43575 -0.42671 -0.42508 -0.41177 -0.40473 -0.39922 -0.39615 -0.39437 -0.38767 -0.37893 -0.37400 -0.36970 -0.34228 -0.33495 -0.33145 -0.32942 -0.32670 -0.32461 -0.32279 -0.00512 0.01595 0.02517 0.03259 0.05303 0.06573 0.06953 0.08675 0.09446 0.11149 0.11209 0.12103 0.12923 0.13160 0.13529 0.14367 0.14906 0.15243 0.16110 0.16830 0.17171 0.17564 0.18006 0.18871 0.19765 0.19979 0.20907 0.21495 0.21690 0.22248 0.22837 0.23338 0.23900 0.24429 0.24460 0.25067 0.25522 0.26248 0.27474 0.27817 0.28202 0.28322 0.28485 0.28785 0.29388 0.29951 0.30347 0.30591 0.31021 0.31765 0.31904 0.33788 0.34257 0.35773 0.36062 0.37322 0.38665 0.40014 0.41269 0.41881 0.42240 0.43157 0.44910 0.47983 0.48149 0.49277 0.50715 0.51183 0.51295 0.52369 0.52656 0.55438 0.56062 0.57259 0.57708 0.58123 0.58621 0.59754 0.61058 0.62405 0.63015 0.63483 0.66219 0.67137 0.68691 0.70678 0.71611 0.77989 0.92493 0.94519 0.94836 0.97227 0.97931 0.98634 0.99047 0.99809 1.00340 1.01044 1.02918 1.03405 1.05237 1.06490 1.06986 1.07587 1.08023 1.09615 1.09911 1.10277 1.10814 1.12644 1.13275 1.14824 1.17265 1.18534 1.21276 1.23641 1.26201 1.27489 1.28265 1.28774 1.29548 1.30792 1.30825 1.31900 1.33005 1.34087 1.35423 1.35687 1.37163 1.37242 1.38556 1.39025 1.40573 1.41404 1.42510 1.42970 1.43583 1.44928 1.45676 1.46743 1.48676 1.50286 1.51982 1.52567 1.53671 1.55364 1.55994 1.57759 1.59590 1.61018 1.62710 1.64989 1.65488 1.66316 1.66986 1.68855 1.71595 1.72431 1.74659 1.76267 1.77165 1.81964 1.82877 1.85702 1.89192 1.97298 1.97966 2.00849 2.02458 2.02808 2.04626 2.06942 2.11521 2.13312 2.18353 2.19076 2.21673 2.26350 2.27685 2.29912 2.30928 2.32154 2.35483 2.37588 2.40111 2.42268 2.43772 2.46923 2.56529 2.57160 2.58965 2.60870 2.62828 2.67741 2.69940 2.71504 2.74439 2.76142 2.79629 2.79833 2.83681 2.84563 2.90093 2.91378 3.08109 3.08360 3.09083 3.09957 3.10922 3.11781 3.11931 3.12483 3.13957 3.15506 3.16129 3.18722 3.19265 3.22737 3.24242 3.27472 3.29404 3.30012 3.30965 3.31766 3.33096 3.33862 3.35524 3.47587 3.63166 3.66976 3.68701 3.68797 3.70632 3.72045 3.75233 3.77233 3.79801 3.80451 3.80891 3.82442 3.83682 3.84119 3.88009 3.89350 3.90114 3.90396 3.91778 3.92807 3.93893 3.94722 3.95011 3.95693 3.97624 4.08378 4.23429 4.25062 4.37760 4.63667 4.65003 4.97522 5.00170 5.00645 5.01159 5.03621 5.04604 5.09215 5.09850 5.36742 5.37858 5.40090 5.40644 5.42856 5.46412 5.47280 5.57586 5.60957 5.62225 5.65413 5.67465 5.68715 5.71091 5.75915 5.80506 6.31903 6.32632 6.33841 6.41937 6.42190 6.43832 6.50048 6.61355 6.63079 14.55283 49.86243 49.87096 49.88856 49.90277 49.92039 49.94106 49.95164 49.98201 66.82648 66.83499 66.85573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.997370 -0.443870 -0.406073 -0.429323 -0.921143 0.565392 0.578551 0.289321 0.329745 -0.806304 0.416320 -0.825811 0.421494 0.432007 0.415972 -0.659372 0.397571 -0.669805 0.338845 -0.736328 0.382547 0.347057 -0.646801 0.321715 0.315048 -0.724780 0.313412 0.407244 -0.00000 7.1705 2.0183 3.7339 8.3325 -70.8471 -65.9136 -80.3737 -12.0076 4.9232 -12.8697 1.5311 6.4645 -7.9956 -12.0076 4.9232 -12.8697 -6.6960 -13.5333 -14.0808 65.9192 15.8962 37.2726 31.7365 -8.7689 43.8061 -17.4748 -1768.1130 -1093.9918 -699.3326 -218.7035 73.4596 -27.8442 -72.2677 -23.9656 -63.4350 -357.4748 -370.0268 -281.5225 -100.7764 93.8772 29.0375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-093 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF122 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5585604 RMSD=7.280e-09 Dipole=-1.4298593,2.9479122,-0.1113009 Quadrupole=9.1133095,-9.6811167,0.5678072,-3.5958178,10.5433441,1.3680638 PG=C01 [X(B1F3H16O8)] 0 0.5651328328 -1.8117713371 -0.5641770197 0 -0.5787240507 -2.3423261067 -1.1594198857 0 1.5470240994 -2.7848029197 -0.3658000643 0 1.1093198211 -0.7879556369 -1.4071279738 0 0.1809426942 -1.230050115 0.7500441355 0 0.841508259 -0.5402970374 1.1403620789 0 -0.7898155545 -0.8503983946 0.8069241072 0 0.2929034323 0.9122557442 -1.4375804383 0 -2.9739722812 0.0384886651 -2.2606858049 0 -2.1621567308 -0.3379315957 0.9484779568 0 -2.4510254601 -0.0058911108 0.0721143482 0 1.8097889935 0.4978887256 1.6822122539 0 1.3422825012 1.3492250654 1.5274806614 0 -2.1239805576 0.4582736678 1.5313184867 0 2.5342886836 0.4791767155 1.0187656114 0 -0.2334036353 1.7275338522 -1.4222805594 0 -1.1578559121 1.4152855854 -1.4907867006 0 -2.8366132887 0.6776806405 -1.5488372865 0 -3.5979823173 1.2717344046 -1.5849328955 0 0.2647280944 2.6896847262 1.0631142171 0 0.0651904543 2.4187403067 0.1317756812 0 0.5966379852 3.5948743732 1.0204770691 0 3.5913422322 0.2435062125 -0.4356993239 0 2.8936585188 -0.1970193387 -0.9463658718 0 4.2492939373 -0.4441381669 -0.2724150691 0 -1.9367523031 1.9059767657 2.4997389911 0 -1.6565018192 1.666489735 3.3917971553 0 -1.1339113696 2.2686150505 2.0635835059 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5651,-1.8118,-.5642;-.5787,-2.3423,-1.1594;1.547,-2.7848,-.3658;1.1093,-.788,-1.4071;.1809,-1.2301,.75;.8415,-.5403,1.1404;-.7898,-.8504,.8069;.2929,.9123,-1.4376;-2.974,.0385,-2.2607;-2.1622,-.3379,.9485;-2.451,-.0059,.0721;1.8098,.4979,1.6822;1.3423,1.3492,1.5275;-2.124,.4583,1.5313;2.5343,.4792,1.0188;-.2334,1.7275,-1.4223;-1.1579,1.4153,-1.4908;-2.8366,.6777,-1.5488;-3.598,1.2717,-1.5849;.2647,2.6897,1.0631;.0652,2.4187,.1318;.5966,3.5949,1.0205;3.5913,.2435,-.4357;2.8937,-.197,-.9464;4.2493,-.4441,-.2724;-1.9368,1.906,2.4997;-1.6565,1.6665,3.3918;-1.1339,2.2686,2.0636; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF122 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 942.7287165861 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0299126979 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394350 0.000000 1.396515 2.311801 0.000000 1.433494 2.308012 2.294199 0.000000 1.487676 2.336729 2.351285 2.389712 0.000000 2.144408 3.248594 2.793579 2.573473 1.031724 0.000000 2.154076 2.477280 3.252387 2.917643 1.043907 1.693683 0.000000 2.873546 3.380741 4.048429 1.886314 3.063937 3.009429 3.052381 0.000000 4.338994 3.552222 5.656940 4.252628 4.541715 5.143930 3.869224 3.480438 0.000000 3.449411 3.311811 4.633846 4.056348 2.515028 3.016583 1.471727 3.644662 3.331587 0.000000 3.572573 3.237455 4.888611 3.933935 2.980841 3.502502 2.003187 3.263636 2.391108 0.980668 0.000000 3.453978 4.674044 3.878075 3.418783 2.551049 1.519539 3.056461 3.493673 6.216258 4.124720 4.582657 0.000000 3.869224 4.953509 4.551551 3.637821 2.933561 1.992719 3.146965 3.175488 5.890525 3.932281 4.282945 0.983503 0.000000 4.095795 4.179862 5.252893 4.543323 2.962009 3.153429 2.004337 3.855099 3.908708 0.987473 1.565785 3.936862 3.578937 0.000000 3.410532 4.732464 3.680391 3.085631 2.920942 1.979803 3.586407 3.353357 6.425725 4.767516 5.097528 0.982554 1.560978 4.686429 0.000000 3.728362 4.092933 4.964600 2.851460 3.692964 3.586869 3.453213 0.970521 3.326637 3.688730 3.186820 3.914657 3.365560 3.729484 3.895796 0.000000 3.773750 3.816391 5.120812 3.162492 3.716383 3.839883 3.247807 1.536416 2.405534 3.167397 2.476831 4.440322 3.919821 3.313969 4.561369 0.978164 0.000000 4.328834 3.790798 5.710048 4.211717 4.246167 4.716338 3.474769 3.140267 0.966521 2.779018 1.800953 5.662249 5.232387 3.169124 5.956390 2.809788 1.834573 0.000000 5.280291 4.728469 6.664298 5.141267 5.098168 5.515412 4.255611 3.910234 1.538482 3.327280 2.386135 6.365302 5.839464 3.541952 6.709109 3.399206 2.446158 0.966378 0.000000 4.795980 5.565268 5.801387 4.348496 3.933110 3.281985 3.702686 3.068146 5.344686 3.881929 3.952661 2.752175 1.781458 3.302172 3.168472 2.711283 3.189083 4.526452 4.893186 0.000000 4.316425 4.974893 5.433256 3.706930 3.702611 3.221152 3.445886 2.187288 4.541583 3.636938 3.494816 3.022772 2.173205 3.254938 3.262684 1.726851 2.266158 3.778388 4.204943 0.990261 0.000000 5.634176 6.433022 6.597369 5.036398 4.850344 4.144150 4.661363 3.651129 6.013582 4.804487 4.811773 3.391305 2.419913 4.183418 3.669069 3.184807 3.759694 5.186387 5.457104 0.965065 1.567009 0.000000 3.660412 4.959814 3.654419 2.857975 3.899767 3.264951 4.683512 3.511508 6.817328 5.946156 6.068796 2.779243 3.183545 6.048157 1.813387 4.219521 5.004114 6.538057 7.352848 4.392789 4.181796 4.724444 0.000000 2.859287 4.087196 2.974408 1.935296 3.362110 2.946794 4.131454 2.869793 6.017640 5.401070 5.444215 2.926960 3.304173 5.634273 2.109059 3.702556 4.394393 5.827872 6.686285 4.391167 4.000602 4.850076 0.970364 0.000000 3.940633 5.263046 3.576268 3.356370 4.267852 3.690283 5.169395 4.341709 7.507445 6.527523 6.723469 3.264838 3.860893 6.684791 2.336857 5.112038 5.846294 7.286825 8.139206 5.242256 5.085879 5.597061 0.965617 1.533957 0.000000 5.428505 5.769035 6.507797 5.639099 4.169020 3.943462 3.432010 4.632638 5.217756 2.737214 3.132583 4.085050 3.465159 1.751781 4.921306 4.279658 4.095333 4.325440 4.454940 2.743101 3.142921 3.385064 6.476144 6.295324 7.174611 0.000000 5.716965 6.160015 6.648016 6.058362 4.329550 4.022303 3.710450 5.262313 6.027991 3.200500 3.801108 4.037757 3.545284 2.267091 4.960213 5.020386 4.914405 5.174966 5.356587 3.187604 3.762691 3.797165 6.649397 6.557155 7.263582 0.965226 0.000000 5.142123 5.653031 6.215010 5.140092 3.961677 3.555926 3.380213 4.016673 5.201787 3.015764 3.297593 3.456340 2.695222 2.130934 4.213007 3.640732 3.655447 4.298820 4.514099 1.770432 2.278654 2.416989 5.716249 5.600042 6.464891 0.983001 1.549131 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6284,-1.0535,-.3922;-1.247,-2.392,-.3074;-2.8998,-.9096,-.9516;-1.6466,-.4795,.9213;-.6374,-.3381,-1.2402;-.6143,.6872,-1.1271;.3366,-.7121,-1.206;-.0168,-.0004,1.7411;1.6937,-3.0273,1.5813;1.7152,-1.227,-1.2219;1.8979,-1.6243,-.3441;-.5723,2.1922,-.9216;.2507,2.3288,-.4006;2.322,-.4509,-1.2902;-1.306,2.3401,-.285;.8742,.156,2.0928;1.3631,-.6628,1.8749;2.1659,-2.2211,1.3338;3.0866,-2.3741,1.5842;1.7442,2.2195,.5643;1.4818,1.4918,1.1826;2.0283,2.9589,1.1156;-2.6321,2.2031,.9442;-2.5094,1.2474,1.0588;-3.4974,2.2923,.525;3.3123,.9937,-1.3233;3.196,1.4484,-2.1667;2.8102,1.528,-.6685; 0.6194840 0.4636497 0.3700846 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.25D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558560354687 -936.558560354663 0.000000000024 -936.558560355 2 9.335202127124e+02 -4.105895312071e+03 1.293105536615e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7986 158.98 0.0256 0.000 55 57 -0.26659 56 57 0.62979 56 58 0.10394 -936.271968226 2 Singlet-A 7.9163 156.62 0.0175 0.000 52 57 0.16055 54 57 -0.33495 54 58 0.14317 55 57 0.49197 55 59 0.10864 56 57 0.21375 3 Singlet-A 7.9286 156.38 0.0836 0.000 54 57 0.51800 54 58 -0.15893 55 57 0.35424 56 57 0.12085 4 Singlet-A 8.0218 154.56 0.0072 0.000 53 57 0.67105 53 59 0.12338 5 Singlet-A 8.0545 153.93 0.0854 0.000 51 57 0.13089 51 58 -0.13263 52 57 0.60188 54 57 0.23506 6 Singlet-A 8.1723 151.71 0.0599 0.000 51 57 0.64072 52 57 -0.16121 52 58 -0.14126 7 Singlet-A 8.2426 150.42 0.0980 0.000 50 57 0.61938 50 58 0.27521 8 Singlet-A 8.5726 144.63 0.0014 0.000 55 58 -0.27695 56 58 0.62438 9 Singlet-A 8.6288 143.69 0.0077 0.000 51 57 -0.10220 52 57 -0.15751 52 58 -0.13322 54 57 0.20516 54 58 0.60927 10 Singlet-A 8.6895 142.68 0.0173 0.000 53 58 0.14022 55 57 -0.18723 55 58 0.47987 55 59 0.19226 55 60 -0.12084 55 62 0.11147 56 57 -0.11862 56 58 0.20219 56 59 0.21562 11 Singlet-A 8.7374 141.90 0.0025 0.000 52 58 -0.14752 53 58 -0.20387 55 58 -0.28675 55 59 0.34470 55 60 -0.16429 55 61 0.11183 56 58 -0.12032 56 59 0.30525 56 60 -0.14029 12 Singlet-A 8.7811 141.19 0.0013 0.000 51 57 0.15953 51 58 0.23838 52 58 0.54584 53 58 0.13902 54 58 0.15928 55 58 -0.17798 13 Singlet-A 8.8067 140.78 0.0016 0.000 51 58 -0.21585 53 58 0.57671 54 58 -0.16190 55 58 -0.20054 14 Singlet-A 8.8357 140.32 0.0206 0.000 55 59 -0.42184 56 59 0.52048 15 Singlet-A 8.8911 139.45 0.0264 0.000 52 59 0.17070 53 57 0.13318 53 59 -0.41692 53 61 -0.13885 54 59 0.43569 16 Singlet-A 8.9265 138.89 0.0095 0.000 49 57 -0.10966 51 58 0.49831 52 58 -0.22551 53 58 0.21191 53 59 0.17818 54 59 0.26343 17 Singlet-A 8.9450 138.61 0.0112 0.000 51 58 -0.28394 52 58 0.14320 53 58 -0.10858 53 59 0.41174 54 59 0.40045 18 Singlet-A 9.0101 137.61 0.0192 0.000 49 57 0.18992 50 57 -0.22799 50 58 0.41784 51 59 -0.12690 52 59 0.21807 55 60 0.12609 56 60 -0.29223 19 Singlet-A 9.0203 137.45 0.0123 0.000 50 58 -0.14103 51 59 -0.25996 52 59 0.45362 53 59 0.15140 54 59 -0.11788 55 59 0.15643 56 59 0.10305 56 60 0.28034 20 Singlet-A 9.0434 137.10 0.0111 0.000 50 57 -0.18691 50 58 0.36422 52 59 -0.11372 53 60 0.10409 56 60 0.48663 PT4570.600S Fri May 5 12:03:18 2023 -24.65872 -24.64996 -24.64755 -19.15975 -19.14782 -19.13365 -19.13153 -19.12666 -19.12578 -19.12549 -19.12280 -6.87094 -1.20951 -1.16690 -1.16306 -1.06048 -1.03695 -1.02777 -1.02372 -1.01847 -1.00977 -1.00435 -1.00216 -0.59368 -0.57957 -0.55056 -0.54905 -0.54579 -0.53901 -0.53755 -0.53282 -0.53108 -0.52392 -0.51099 -0.50068 -0.44366 -0.44114 -0.43575 -0.42671 -0.42508 -0.41177 -0.40473 -0.39922 -0.39615 -0.39437 -0.38767 -0.37893 -0.37400 -0.36970 -0.34228 -0.33495 -0.33145 -0.32942 -0.32670 -0.32461 -0.32279 -0.00512 0.01595 0.02517 0.03259 0.05303 0.06573 0.06953 0.08675 0.09446 0.11149 0.11209 0.12103 0.12923 0.13160 0.13529 0.14367 0.14906 0.15243 0.16110 0.16830 0.17171 0.17564 0.18006 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1.59590 1.61018 1.62710 1.64989 1.65488 1.66316 1.66986 1.68855 1.71595 1.72431 1.74659 1.76267 1.77165 1.81964 1.82877 1.85702 1.89192 1.97298 1.97966 2.00849 2.02458 2.02808 2.04626 2.06942 2.11521 2.13312 2.18353 2.19076 2.21673 2.26350 2.27685 2.29912 2.30928 2.32154 2.35483 2.37588 2.40111 2.42268 2.43772 2.46923 2.56529 2.57160 2.58965 2.60870 2.62828 2.67741 2.69940 2.71504 2.74439 2.76142 2.79629 2.79833 2.83681 2.84563 2.90093 2.91378 3.08109 3.08360 3.09083 3.09957 3.10922 3.11781 3.11931 3.12483 3.13957 3.15506 3.16129 3.18722 3.19265 3.22737 3.24242 3.27472 3.29404 3.30012 3.30965 3.31766 3.33096 3.33862 3.35524 3.47587 3.63166 3.66976 3.68701 3.68797 3.70632 3.72045 3.75233 3.77233 3.79801 3.80451 3.80891 3.82442 3.83682 3.84119 3.88009 3.89350 3.90114 3.90396 3.91778 3.92807 3.93893 3.94722 3.95011 3.95693 3.97624 4.08378 4.23429 4.25062 4.37760 4.63667 4.65003 4.97522 5.00170 5.00645 5.01159 5.03621 5.04604 5.09215 5.09850 5.36742 5.37858 5.40090 5.40644 5.42856 5.46412 5.47280 5.57586 5.60957 5.62225 5.65413 5.67465 5.68715 5.71091 5.75915 5.80506 6.31903 6.32632 6.33841 6.41937 6.42190 6.43832 6.50048 6.61355 6.63079 14.55283 49.86243 49.87096 49.88856 49.90277 49.92039 49.94106 49.95164 49.98201 66.82648 66.83499 66.85573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.997370 -0.443870 -0.406073 -0.429323 -0.921143 0.565392 0.578551 0.289321 0.329745 -0.806304 0.416320 -0.825811 0.421494 0.432007 0.415972 -0.659372 0.397571 -0.669805 0.338845 -0.736328 0.382547 0.347057 -0.646801 0.321715 0.315048 -0.724780 0.313412 0.407244 -0.00000 7.1705 2.0183 3.7339 8.3325 -70.8471 -65.9136 -80.3737 -12.0076 4.9232 -12.8697 1.5311 6.4645 -7.9956 -12.0076 4.9232 -12.8697 -6.6960 -13.5333 -14.0808 65.9192 15.8962 37.2726 31.7365 -8.7689 43.8061 -17.4748 -1768.1130 -1093.9918 -699.3326 -218.7035 73.4596 -27.8442 -72.2677 -23.9656 -63.4350 -357.4748 -370.0268 -281.5225 -100.7764 93.8772 29.0375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-093 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF122 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5585604 RMSD=7.280e-09 PG=C01 [X(B1F3H16O8)] 0 0.5651328328 -1.8117713371 -0.5641770197 0 -0.5787240507 -2.3423261067 -1.1594198857 0 1.5470240994 -2.7848029197 -0.3658000643 0 1.1093198211 -0.7879556369 -1.4071279738 0 0.1809426942 -1.230050115 0.7500441355 0 0.841508259 -0.5402970374 1.1403620789 0 -0.7898155545 -0.8503983946 0.8069241072 0 0.2929034323 0.9122557442 -1.4375804383 0 -2.9739722812 0.0384886651 -2.2606858049 0 -2.1621567308 -0.3379315957 0.9484779568 0 -2.4510254601 -0.0058911108 0.0721143482 0 1.8097889935 0.4978887256 1.6822122539 0 1.3422825012 1.3492250654 1.5274806614 0 -2.1239805576 0.4582736678 1.5313184867 0 2.5342886836 0.4791767155 1.0187656114 0 -0.2334036353 1.7275338522 -1.4222805594 0 -1.1578559121 1.4152855854 -1.4907867006 0 -2.8366132887 0.6776806405 -1.5488372865 0 -3.5979823173 1.2717344046 -1.5849328955 0 0.2647280944 2.6896847262 1.0631142171 0 0.0651904543 2.4187403067 0.1317756812 0 0.5966379852 3.5948743732 1.0204770691 0 3.5913422322 0.2435062125 -0.4356993239 0 2.8936585188 -0.1970193387 -0.9463658718 0 4.2492939373 -0.4441381669 -0.2724150691 0 -1.9367523031 1.9059767657 2.4997389911 0 -1.6565018192 1.666489735 3.3917971553 0 -1.1339113696 2.2686150505 2.0635835059 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5651,-1.8118,-.5642;-.5787,-2.3423,-1.1594;1.547,-2.7848,-.3658;1.1093,-.788,-1.4071;.1809,-1.2301,.75;.8415,-.5403,1.1404;-.7898,-.8504,.8069;.2929,.9123,-1.4376;-2.974,.0385,-2.2607;-2.1622,-.3379,.9485;-2.451,-.0059,.0721;1.8098,.4979,1.6822;1.3423,1.3492,1.5275;-2.124,.4583,1.5313;2.5343,.4792,1.0188;-.2334,1.7275,-1.4223;-1.1579,1.4153,-1.4908;-2.8366,.6777,-1.5488;-3.598,1.2717,-1.5849;.2647,2.6897,1.0631;.0652,2.4187,.1318;.5966,3.5949,1.0205;3.5913,.2435,-.4357;2.8937,-.197,-.9464;4.2493,-.4441,-.2724;-1.9368,1.906,2.4997;-1.6565,1.6665,3.3918;-1.1339,2.2686,2.0636; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF122 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 942.7287165861 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0299126979 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.394350 0.000000 1.396515 2.311801 0.000000 1.433494 2.308012 2.294199 0.000000 1.487676 2.336729 2.351285 2.389712 0.000000 2.144408 3.248594 2.793579 2.573473 1.031724 0.000000 2.154076 2.477280 3.252387 2.917643 1.043907 1.693683 0.000000 2.873546 3.380741 4.048429 1.886314 3.063937 3.009429 3.052381 0.000000 4.338994 3.552222 5.656940 4.252628 4.541715 5.143930 3.869224 3.480438 0.000000 3.449411 3.311811 4.633846 4.056348 2.515028 3.016583 1.471727 3.644662 3.331587 0.000000 3.572573 3.237455 4.888611 3.933935 2.980841 3.502502 2.003187 3.263636 2.391108 0.980668 0.000000 3.453978 4.674044 3.878075 3.418783 2.551049 1.519539 3.056461 3.493673 6.216258 4.124720 4.582657 0.000000 3.869224 4.953509 4.551551 3.637821 2.933561 1.992719 3.146965 3.175488 5.890525 3.932281 4.282945 0.983503 0.000000 4.095795 4.179862 5.252893 4.543323 2.962009 3.153429 2.004337 3.855099 3.908708 0.987473 1.565785 3.936862 3.578937 0.000000 3.410532 4.732464 3.680391 3.085631 2.920942 1.979803 3.586407 3.353357 6.425725 4.767516 5.097528 0.982554 1.560978 4.686429 0.000000 3.728362 4.092933 4.964600 2.851460 3.692964 3.586869 3.453213 0.970521 3.326637 3.688730 3.186820 3.914657 3.365560 3.729484 3.895796 0.000000 3.773750 3.816391 5.120812 3.162492 3.716383 3.839883 3.247807 1.536416 2.405534 3.167397 2.476831 4.440322 3.919821 3.313969 4.561369 0.978164 0.000000 4.328834 3.790798 5.710048 4.211717 4.246167 4.716338 3.474769 3.140267 0.966521 2.779018 1.800953 5.662249 5.232387 3.169124 5.956390 2.809788 1.834573 0.000000 5.280291 4.728469 6.664298 5.141267 5.098168 5.515412 4.255611 3.910234 1.538482 3.327280 2.386135 6.365302 5.839464 3.541952 6.709109 3.399206 2.446158 0.966378 0.000000 4.795980 5.565268 5.801387 4.348496 3.933110 3.281985 3.702686 3.068146 5.344686 3.881929 3.952661 2.752175 1.781458 3.302172 3.168472 2.711283 3.189083 4.526452 4.893186 0.000000 4.316425 4.974893 5.433256 3.706930 3.702611 3.221152 3.445886 2.187288 4.541583 3.636938 3.494816 3.022772 2.173205 3.254938 3.262684 1.726851 2.266158 3.778388 4.204943 0.990261 0.000000 5.634176 6.433022 6.597369 5.036398 4.850344 4.144150 4.661363 3.651129 6.013582 4.804487 4.811773 3.391305 2.419913 4.183418 3.669069 3.184807 3.759694 5.186387 5.457104 0.965065 1.567009 0.000000 3.660412 4.959814 3.654419 2.857975 3.899767 3.264951 4.683512 3.511508 6.817328 5.946156 6.068796 2.779243 3.183545 6.048157 1.813387 4.219521 5.004114 6.538057 7.352848 4.392789 4.181796 4.724444 0.000000 2.859287 4.087196 2.974408 1.935296 3.362110 2.946794 4.131454 2.869793 6.017640 5.401070 5.444215 2.926960 3.304173 5.634273 2.109059 3.702556 4.394393 5.827872 6.686285 4.391167 4.000602 4.850076 0.970364 0.000000 3.940633 5.263046 3.576268 3.356370 4.267852 3.690283 5.169395 4.341709 7.507445 6.527523 6.723469 3.264838 3.860893 6.684791 2.336857 5.112038 5.846294 7.286825 8.139206 5.242256 5.085879 5.597061 0.965617 1.533957 0.000000 5.428505 5.769035 6.507797 5.639099 4.169020 3.943462 3.432010 4.632638 5.217756 2.737214 3.132583 4.085050 3.465159 1.751781 4.921306 4.279658 4.095333 4.325440 4.454940 2.743101 3.142921 3.385064 6.476144 6.295324 7.174611 0.000000 5.716965 6.160015 6.648016 6.058362 4.329550 4.022303 3.710450 5.262313 6.027991 3.200500 3.801108 4.037757 3.545284 2.267091 4.960213 5.020386 4.914405 5.174966 5.356587 3.187604 3.762691 3.797165 6.649397 6.557155 7.263582 0.965226 0.000000 5.142123 5.653031 6.215010 5.140092 3.961677 3.555926 3.380213 4.016673 5.201787 3.015764 3.297593 3.456340 2.695222 2.130934 4.213007 3.640732 3.655447 4.298820 4.514099 1.770432 2.278654 2.416989 5.716249 5.600042 6.464891 0.983001 1.549131 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6284,-1.0535,-.3922;-1.247,-2.392,-.3074;-2.8998,-.9096,-.9516;-1.6466,-.4795,.9213;-.6374,-.3381,-1.2402;-.6143,.6872,-1.1271;.3366,-.7121,-1.206;-.0168,-.0004,1.7411;1.6937,-3.0273,1.5813;1.7152,-1.227,-1.2219;1.8979,-1.6243,-.3441;-.5723,2.1922,-.9216;.2507,2.3288,-.4006;2.322,-.4509,-1.2902;-1.306,2.3401,-.285;.8742,.156,2.0928;1.3631,-.6628,1.8749;2.1659,-2.2211,1.3338;3.0866,-2.3741,1.5842;1.7442,2.2195,.5643;1.4818,1.4918,1.1826;2.0283,2.9589,1.1156;-2.6321,2.2031,.9442;-2.5094,1.2474,1.0588;-3.4974,2.2923,.525;3.3123,.9937,-1.3233;3.196,1.4484,-2.1667;2.8102,1.528,-.6685; 0.6194840 0.4636497 0.3700846 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.83D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564764413696 -936.601866395918 -0.037101982222 -936.602034110844 -0.000167714926 -936.602192507275 -0.000158396431 -936.602202258712 -0.000009751438 -936.602203123278 -0.000000864566 -936.602203157941 -0.000000034663 -936.602203168324 -0.000000010383 -936.602203168312 0.000000000011 -936.602203168435 -0.000000000123 -936.602203168 10 9.334003025308e+02 -4.106170352625e+03 1.293456844536e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2542S Fri May 5 12:08:37 2023 -24.65664 -24.64785 -24.64554 -19.15759 -19.14752 -19.13336 -19.13122 -19.12629 -19.12540 -19.12533 -19.12264 -6.86037 -1.20553 -1.16371 -1.15973 -1.05814 -1.03612 -1.02672 -1.02260 -1.01735 -1.00866 -1.00308 -1.00112 -0.59013 -0.57723 -0.54867 -0.54789 -0.54451 -0.53786 -0.53606 -0.53162 -0.52987 -0.52190 -0.50799 -0.49785 -0.44327 -0.44041 -0.43521 -0.42576 -0.42400 -0.41117 -0.40429 -0.39848 -0.39575 -0.39420 -0.38721 -0.37837 -0.37368 -0.36912 -0.34261 -0.33487 -0.33151 -0.32942 -0.32679 -0.32489 -0.32297 -0.00573 0.01512 0.02433 0.03153 0.05133 0.06416 0.06796 0.08455 0.09242 0.10982 0.11027 0.11952 0.12695 0.12963 0.13267 0.14220 0.14678 0.14946 0.15933 0.16462 0.16952 0.17311 0.17647 0.18487 0.19123 0.19520 0.20366 0.20923 0.21229 0.21825 0.22426 0.22788 0.23451 0.23738 0.24114 0.24344 0.25149 0.25454 0.26918 0.27110 0.27724 0.27768 0.28108 0.28280 0.28541 0.28923 0.29320 0.29615 0.30186 0.30649 0.31137 0.32827 0.32869 0.34871 0.35068 0.35813 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5.74876 5.77250 5.79085 5.79410 5.81672 5.82730 5.88024 5.90066 5.92122 5.93353 5.97375 6.09384 6.38158 6.45028 6.48933 6.50308 6.55646 6.59529 6.64202 6.64648 6.64741 6.64990 6.69828 6.70946 6.72568 6.74906 6.75882 6.79503 6.86777 6.89557 6.90725 6.93509 6.95085 6.95969 6.96280 6.96696 6.97935 6.99448 7.00027 7.01440 7.02543 7.04299 7.07791 7.08713 7.10432 7.11735 7.14135 7.15683 7.15964 7.22271 7.34861 7.37248 7.40442 7.43837 7.45506 7.65406 8.03046 8.05481 14.35664 14.37215 14.37586 14.38093 14.39149 14.39664 14.40115 14.41286 14.42673 14.43120 14.43854 14.44751 14.45181 14.45246 14.45930 14.46067 14.46338 14.47608 14.48423 14.48914 14.49764 14.51066 14.51983 14.60060 14.65714 14.67159 14.67628 14.67754 14.68695 14.70267 14.71745 14.77354 14.92044 15.04836 15.05403 15.05515 15.06586 15.06852 15.08244 15.09206 16.00146 19.32466 19.34620 19.35832 19.36364 19.37868 19.38598 19.40132 19.41154 19.44271 19.45700 19.49374 19.56376 19.57551 19.61498 19.62966 49.99516 50.00101 50.01476 50.04350 50.05918 50.07097 50.08575 50.13706 66.98451 67.06426 67.07384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.199589 -0.381072 -0.472047 -0.461010 -1.231551 0.689898 0.723146 0.346247 0.293948 -0.964804 0.471894 -0.949374 0.471472 0.501850 0.455795 -0.784235 0.445540 -0.602894 0.295326 -0.771594 0.464162 0.308427 -0.669403 0.360602 0.284831 -0.789972 0.289997 0.475232 -0.00000 7.2273 2.0670 3.6585 8.3601 -70.3424 -65.3443 -79.4577 -12.0886 4.7764 -12.4702 1.3724 6.3705 -7.7429 -12.0886 4.7764 -12.4702 -3.3897 -12.0111 -13.9204 64.0993 15.7407 36.3495 31.4836 -8.1084 43.2594 -16.9470 -1755.6180 -1088.2629 -692.8262 -216.0421 71.1657 -29.7162 -69.3679 -23.5127 -61.0283 -357.7320 -368.0814 -279.1086 -98.4355 91.6649 27.7039 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-093 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF122 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6022032 RMSD=2.453e-09 Dipole=-1.4378429,2.9573321,-0.0713644 Quadrupole=9.1449739,-9.6225239,0.4775499,-3.3962164,10.3195757,1.182146 PG=C01 [X(B1F3H16O8)] 0 0.5651328328 -1.8117713371 -0.5641770197 0 -0.5787240507 -2.3423261067 -1.1594198857 0 1.5470240994 -2.7848029197 -0.3658000643 0 1.1093198211 -0.7879556369 -1.4071279738 0 0.1809426942 -1.230050115 0.7500441355 0 0.841508259 -0.5402970374 1.1403620789 0 -0.7898155545 -0.8503983946 0.8069241072 0 0.2929034323 0.9122557442 -1.4375804383 0 -2.9739722812 0.0384886651 -2.2606858049 0 -2.1621567308 -0.3379315957 0.9484779568 0 -2.4510254601 -0.0058911108 0.0721143482 0 1.8097889935 0.4978887256 1.6822122539 0 1.3422825012 1.3492250654 1.5274806614 0 -2.1239805576 0.4582736678 1.5313184867 0 2.5342886836 0.4791767155 1.0187656114 0 -0.2334036353 1.7275338522 -1.4222805594 0 -1.1578559121 1.4152855854 -1.4907867006 0 -2.8366132887 0.6776806405 -1.5488372865 0 -3.5979823173 1.2717344046 -1.5849328955 0 0.2647280944 2.6896847262 1.0631142171 0 0.0651904543 2.4187403067 0.1317756812 0 0.5966379852 3.5948743732 1.0204770691 0 3.5913422322 0.2435062125 -0.4356993239 0 2.8936585188 -0.1970193387 -0.9463658718 0 4.2492939373 -0.4441381669 -0.2724150691 0 -1.9367523031 1.9059767657 2.4997389911 0 -1.6565018192 1.666489735 3.3917971553 0 -1.1339113696 2.2686150505 2.0635835059