Gaussian 16 GINC-CIBELES2-218 LAMSABHI Optimization 8h2O-BF3/ CONF58 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:.6873,-1.8558,.3118;-.1476,-1.396,-.7077;.1964,-3.0448,.8237;1.9831,-2.0217,-.1754;.7418,-.8608,1.4326;1.1706,.0631,1.1935;-.1795,-.7055,1.8926;-2.9653,2.7903,1.0313;-.0461,2.2004,-1.3108;-1.4995,-.5378,2.5026;-1.7286,-1.3913,2.8882;1.7758,1.336,.8404;1.0427,1.8784,.4703;-2.1327,-.4168,1.7419;2.3268,1.1313,.0587;-2.8924,2.4705,.1265;-1.9408,2.5685,-.0923;-.2302,2.6674,-.4574;.0174,3.5856,-.6118;.4149,1.2736,-2.6674;1.3234,1.0309,-2.4093;-.084,.456,-2.5694;2.9088,.5566,-1.5901;3.7931,.7538,-1.9169;2.8942,-.3969,-1.4484;-3.0985,-.1995,.4256;-3.0565,.7771,.2845;-2.5765,-.5745,-.2913; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084128/Gau-16674.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084128/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF58 #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/ CONF58 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 9 10 10 12 12 13 14 15 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 13 15 18 26 23 17 27 18 19 21 22 23 24 25 27 28 1.3956 1.3845 1.3942 1.4997 1.0463 1.0414 1.453 1.4637 0.9624 0.9901 1.7064 0.9642 0.9971 0.9843 0.978 1.7616 1.647 1.8406 0.9813 1.7087 1.752 0.9635 0.9751 0.9628 1.8465 0.9632 0.9641 0.9876 0.9628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 17 9 9 9 13 13 17 9 9 21 15 15 15 21 21 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 15 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 23 17 27 27 13 17 19 17 19 19 21 22 22 21 24 25 24 25 25 27 28 28 109.9307 109.8732 110.4347 110.8885 107.8344 107.8383 115.4631 113.382 109.3798 106.2316 105.5828 105.1686 105.3026 104.2166 103.5551 163.633 104.4764 103.5935 102.2824 96.2191 109.5474 105.2828 124.7861 108.9967 109.7607 100.1645 103.9032 104.1411 92.6235 122.0275 99.9269 125.8184 107.8357 105.4357 102.695 103.0499 104.8109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 18 12 10 16 20 16 5 5 18 12 10 16 20 16 6 7 9 13 14 17 21 27 6 7 9 13 14 17 21 27 12 10 20 18 26 18 23 26 12 10 20 18 26 18 23 26 8 9 1 2 1 2 1 5 8 9 1 2 1 2 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.5215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3109 173.9224 172.3634 177.057 177.5513 171.7313 176.3335 180.8615 177.2998 184.3199 187.3012 182.0017 181.1001 187.7237 177.7776 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 11 11 6 6 6 15 15 15 8 8 8 27 27 27 8 8 17 17 13 13 17 17 19 19 6 13 12 12 12 9 9 9 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 12 12 15 15 15 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 18 18 18 18 18 18 18 18 18 18 18 18 26 26 26 26 20 20 20 20 20 20 15 15 23 23 23 23 23 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 9 17 19 9 17 19 9 13 19 9 13 19 14 28 14 28 21 22 21 22 21 22 23 23 21 24 25 15 24 25 15 24 25 -64.6083 62.7139 175.2587 -57.4191 55.4571 -177.2207 63.6138 -47.236 -166.2403 82.9098 86.4417 -22.0963 -42.8172 -151.3552 -87.9376 20.3442 160.3097 -91.4085 -81.9212 34.5767 170.7425 24.8427 141.3406 -82.4936 169.4986 57.4514 -74.9546 62.2964 -49.7508 177.8432 -43.1154 -149.7167 64.744 -41.8573 -20.5021 86.113 -149.3314 -42.7162 89.9853 -163.3995 54.2052 -55.741 36.3212 172.3485 -72.2988 14.3661 -117.7866 114.4602 -90.793 137.0543 9.3011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 932.2522697954 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= 1.77D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 30 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00227 0.00257 0.00300 0.00347 0.00454 0.00458 0.00713 0.00761 0.01197 0.01268 0.01640 0.01799 0.01947 0.02240 0.02761 0.03059 0.03242 0.03771 0.03830 0.04069 0.04472 0.04755 0.05040 0.05121 0.05457 0.05610 0.05682 0.06081 0.06130 0.06336 0.06609 0.06948 0.07209 0.07454 0.07573 0.07954 0.08065 0.08169 0.08930 0.09194 0.09810 0.10168 0.10813 0.10944 0.11198 0.11569 0.11812 0.12118 0.12859 0.13299 0.15455 0.16420 0.21357 0.25204 0.25531 0.31790 0.34154 0.39596 0.41216 0.43537 0.45091 0.47154 0.48179 0.48200 0.48913 0.49564 0.50638 0.50935 0.52640 0.54576 0.54596 0.54718 0.54831 0.54992 0.55158 0.57877 0.89431 -2.57381667e-07 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 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 2.69558 2.62937 2.65509 2.81511 1.96277 1.94111 2.82402 2.88649 1.82402 1.86846 3.32070 1.82535 1.87338 1.85708 1.85217 3.42895 3.26998 3.46197 1.85825 3.35359 3.36198 1.82501 1.84691 1.83361 3.53334 1.82429 1.83371 1.86113 1.83169 1.90912 1.90105 1.92687 1.94520 1.89202 1.88967 2.02717 1.99603 1.90846 1.93936 1.75454 1.85125 1.86998 1.79138 1.82005 2.83554 1.83327 1.88933 1.79687 1.60442 1.89284 1.84810 2.11441 1.97951 1.96618 1.76366 1.73044 1.80063 1.51826 2.23908 1.72497 2.27128 1.74436 1.85617 1.81893 1.69369 1.82958 3.17757 3.06986 2.94293 2.97011 2.94265 3.05043 2.87038 3.09817 3.14392 3.12446 3.20143 3.27023 3.25801 3.12861 3.22952 3.11797 -1.10649 1.14259 3.08580 -0.94830 0.97312 -3.06098 1.25916 -0.69102 -2.74796 1.58504 1.36682 -0.54473 -0.93808 -2.84963 -1.64912 0.20004 2.64625 -1.78778 -1.29662 0.62990 3.12756 0.54091 2.46743 -1.31810 2.96184 1.16969 -1.28115 0.99430 -0.79785 3.03450 -0.68834 -2.44753 1.23878 -0.52041 -0.57037 1.25189 -2.68840 -0.86614 1.40764 -3.05327 0.57293 -1.37555 0.92408 -2.89226 -0.81433 0.38116 -2.07456 2.09536 -1.36024 2.46723 0.35397 -0.00007 -0.00003 0.00005 -0.00001 -0.00004 -0.00005 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00000 0.00001 -0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00005 0.00007 0.00007 0.00023 -0.00006 0.00004 0.00021 0.00002 0.00006 0.00004 0.00013 0.00004 0.00002 0.00001 -0.00001 0.00024 0.00028 0.00003 0.00006 0.00019 0.00007 0.00004 0.00001 0.00000 0.00013 0.00005 0.00005 0.00006 0.00002 0.00012 0.00008 -0.00008 -0.00005 -0.00008 0.00001 -0.00001 -0.00018 -0.00014 -0.00010 0.00036 -0.00000 0.00019 0.00012 0.00001 -0.00021 -0.00004 0.00001 -0.00031 -0.00001 -0.00035 -0.00014 -0.00002 0.00015 0.00022 0.00008 -0.00025 0.00013 0.00016 0.00003 -0.00016 0.00011 -0.00023 -0.00004 -0.00012 -0.00025 0.00007 0.00037 -0.00019 0.00005 -0.00019 0.00011 0.00071 0.00025 0.00028 0.00015 -0.00030 -0.00033 0.00006 -0.00020 0.00018 0.00028 0.00005 0.00016 -0.00022 0.00012 -0.00027 0.00021 -0.00017 -0.00001 -0.00009 -0.00040 -0.00048 -0.00000 -0.00012 0.00027 0.00016 0.00042 0.00044 0.00036 0.00038 -0.00029 -0.00077 -0.00013 -0.00015 -0.00063 0.00002 0.00011 0.00018 -0.00016 0.00018 0.00025 -0.00008 -0.00001 0.00020 -0.00014 0.00008 0.00043 0.00053 0.00046 0.00056 0.00064 0.00074 -0.00029 -0.00055 0.00048 0.00088 0.00068 -0.00028 -0.00059 -0.00041 -0.00006 -0.00036 -0.00019 -0.00020 -0.00010 0.00004 -0.00013 -0.00001 -0.00010 -0.00006 0.00013 -0.00005 -0.00005 0.00012 -0.00004 -0.00005 -0.00001 0.00005 -0.00003 0.00001 -0.00053 -0.00002 0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00004 -0.00004 -0.00001 -0.00006 -0.00001 0.00002 -0.00008 0.00012 -0.00001 0.00008 -0.00012 -0.00021 0.00005 0.00007 -0.00005 0.00008 0.00005 0.00012 -0.00000 0.00003 0.00020 0.00003 0.00007 -0.00019 -0.00002 0.00008 0.00008 -0.00010 0.00000 0.00001 0.00027 0.00004 -0.00007 -0.00006 -0.00003 0.00020 -0.00021 0.00020 0.00005 -0.00003 -0.00009 -0.00015 -0.00046 0.00028 -0.00012 0.00022 0.00009 0.00015 -0.00028 -0.00011 0.00019 -0.00046 0.00035 -0.00013 0.00000 -0.00052 -0.00001 -0.00000 0.00011 0.00007 -0.00002 -0.00007 0.00001 -0.00003 0.00014 0.00015 0.00001 0.00001 -0.00007 -0.00010 0.00021 0.00018 0.00010 -0.00007 0.00009 -0.00008 -0.00024 -0.00013 -0.00035 -0.00016 -0.00004 -0.00027 0.00012 0.00012 0.00015 -0.00001 -0.00001 0.00002 -0.00008 0.00008 -0.00013 0.00004 -0.00003 -0.00007 0.00012 0.00008 -0.00012 -0.00016 0.00020 0.00005 0.00027 -0.00017 0.00008 -0.00011 0.00023 0.00007 -0.00014 0.00020 0.00004 -0.00015 -0.00003 0.00011 0.00010 -0.00007 -0.00007 0.00014 0.00015 0.00001 -0.00001 0.00026 0.00000 -0.00003 -0.00001 0.00004 0.00021 0.00029 -0.00050 0.00004 0.00022 0.00004 0.00001 -0.00000 -0.00003 0.00017 0.00001 0.00004 0.00000 0.00002 0.00013 -0.00000 0.00004 -0.00006 -0.00001 -0.00011 -0.00022 -0.00012 -0.00006 -0.00015 0.00044 0.00005 0.00032 0.00012 0.00004 -0.00000 -0.00001 0.00007 -0.00050 -0.00003 -0.00027 -0.00006 -0.00012 0.00015 0.00022 0.00035 -0.00021 0.00005 0.00011 -0.00000 0.00004 -0.00010 -0.00002 0.00000 -0.00015 -0.00033 -0.00007 -0.00010 0.00009 -0.00007 0.00003 0.00020 0.00086 -0.00003 0.00018 0.00034 -0.00075 0.00003 -0.00007 -0.00020 -0.00033 0.00027 0.00005 0.00027 -0.00016 0.00009 -0.00034 0.00023 -0.00020 0.00013 0.00005 -0.00039 -0.00047 -0.00007 -0.00022 0.00048 0.00033 0.00052 0.00036 0.00045 0.00030 -0.00053 -0.00090 -0.00048 -0.00031 -0.00067 -0.00025 0.00023 0.00030 -0.00000 0.00016 0.00023 -0.00007 -0.00010 0.00028 -0.00026 0.00012 0.00040 0.00046 0.00059 0.00065 0.00052 0.00058 -0.00010 -0.00050 0.00075 0.00072 0.00076 -0.00039 -0.00035 -0.00035 -0.00020 -0.00016 -0.00016 2.69543 2.62935 2.65520 2.81521 1.96270 1.94104 2.82417 2.88664 1.82404 1.86845 3.32096 1.82535 1.87335 1.85708 1.85222 3.42916 3.27027 3.46148 1.85828 3.35381 3.36201 1.82502 1.84690 1.83358 3.53350 1.82430 1.83375 1.86113 1.83171 1.90925 1.90105 1.92691 1.94515 1.89202 1.88956 2.02695 1.99590 1.90840 1.93920 1.75497 1.85130 1.87029 1.79150 1.82009 2.83554 1.83326 1.88940 1.79637 1.60439 1.89256 1.84804 2.11429 1.97965 1.96640 1.76401 1.73024 1.80068 1.51836 2.23908 1.72501 2.27118 1.74433 1.85617 1.81877 1.69335 1.82950 3.17748 3.06995 2.94286 2.97013 2.94286 3.05128 2.87035 3.09835 3.14426 3.12371 3.20145 3.27015 3.25781 3.12828 3.22980 3.11802 -1.10622 1.14243 3.08590 -0.94864 0.97335 -3.06119 1.25929 -0.69097 -2.74835 1.58457 1.36675 -0.54495 -0.93760 -2.84930 -1.64860 0.20040 2.64671 -1.78748 -1.29715 0.62900 3.12708 0.54060 2.46676 -1.31835 2.96207 1.16999 -1.28115 0.99446 -0.79761 3.03443 -0.68843 -2.44725 1.23852 -0.52029 -0.56998 1.25235 -2.68782 -0.86549 1.40817 -3.05269 0.57283 -1.37605 0.92483 -2.89154 -0.81357 0.38077 -2.07491 2.09502 -1.36043 2.46707 0.35381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.001520 0.000463 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.135543e-07 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 9 10 10 12 12 13 14 15 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 13 15 18 26 23 17 27 18 19 21 22 23 24 25 27 28 1.4264 1.3914 1.405 1.4897 1.0387 1.0272 1.4944 1.5275 0.9652 0.9887 1.7572 0.9659 0.9914 0.9827 0.9801 1.8145 1.7304 1.832 0.9833 1.7746 1.7791 0.9658 0.9773 0.9703 1.8698 0.9654 0.9704 0.9849 0.9693 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 17 9 9 9 13 13 17 9 9 21 15 15 15 21 21 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 15 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 23 17 27 27 13 17 19 17 19 19 21 22 22 21 24 25 24 25 25 27 28 28 109.3843 108.9224 110.4016 111.452 108.4049 108.2698 116.148 114.3638 109.3467 111.117 100.5275 106.0689 107.1418 102.6383 104.2812 162.4645 105.0387 108.2504 102.9531 91.9264 108.4515 105.8886 121.1468 113.4173 112.6537 101.0504 99.1471 103.1684 86.9897 128.2901 98.8336 130.1347 99.9442 106.3507 104.2168 97.0411 104.827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 5 5 18 12 10 16 20 16 5 5 18 12 10 16 20 6 7 9 13 14 17 21 27 6 7 9 13 14 17 21 12 10 20 18 26 18 23 26 12 10 20 18 26 18 23 8 9 1 2 1 2 1 5 8 9 1 2 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 182.0616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.8902 168.6173 170.1745 168.6016 174.7765 164.4608 177.5122 180.1336 179.0186 183.4283 187.3702 186.6704 179.2562 185.038 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 6 6 6 15 15 15 8 8 8 27 27 27 8 8 17 17 13 13 17 17 19 19 6 13 12 12 12 9 9 9 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 12 12 15 15 15 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 18 18 18 18 18 18 18 18 18 18 18 18 26 26 26 26 20 20 20 20 20 20 15 15 23 23 23 23 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 9 17 19 9 17 19 9 13 19 9 13 19 14 28 14 28 21 22 21 22 21 22 23 23 21 24 25 15 24 25 15 24 -63.3972 65.4655 176.8035 -54.3338 55.7559 -175.3814 72.1445 -39.5927 -157.4466 90.8162 78.3132 -31.2105 -53.748 -163.2717 -94.4874 11.4614 151.6191 -102.4321 -74.2909 36.0906 179.1958 30.9916 141.3731 -75.5217 169.7011 67.0185 -73.4044 56.9692 -45.7134 173.8638 -39.4387 -140.2331 70.977 -29.8174 -32.68 71.7282 -154.0341 -49.6259 80.6521 -174.9397 32.8263 -78.8131 52.9458 -165.7141 -46.6579 21.8386 -118.8635 120.0554 -77.9358 141.3621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0286124176 PCM SMD-Coulomb. 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3.11353 3.11883 3.13321 3.14634 3.15984 3.17437 3.17900 3.18677 3.21184 3.23975 3.27018 3.30509 3.30776 3.31700 3.32264 3.34264 3.34921 3.36141 3.46553 3.57527 3.65721 3.68319 3.69918 3.71383 3.73555 3.75809 3.77682 3.80251 3.80501 3.81161 3.83241 3.83320 3.85655 3.88758 3.88889 3.90557 3.90951 3.92487 3.94022 3.94590 3.95149 3.95401 3.97013 3.98563 4.10363 4.26640 4.28038 4.40646 4.65716 4.66167 4.99319 4.99970 5.00360 5.01112 5.02517 5.03828 5.10715 5.11781 5.35635 5.38852 5.40510 5.41633 5.42352 5.44845 5.47634 5.59928 5.62085 5.66566 5.66963 5.67595 5.68255 5.68648 5.71445 5.84335 6.31706 6.32041 6.33667 6.40189 6.42039 6.45637 6.46240 6.61033 6.61588 14.58087 49.87541 49.89672 49.90597 49.91427 49.92302 49.93802 49.95510 49.98213 66.83299 66.84794 66.85280 1-A. -0.3930 7.6024 2.6514 8.0610 -76.6120 -66.6528 -83.3541 15.1984 -8.5267 2.6158 -1.0724 8.8868 -7.8144 15.1984 -8.5267 2.6158 59.1549 37.0722 -22.6724 6.8525 71.6558 44.0921 -2.4920 -1.7803 45.6709 -8.4750 -1777.6686 -1319.1530 -585.7055 173.2289 -167.5678 114.0895 62.7745 -20.6395 11.2540 -479.7161 -395.0072 -389.9829 20.1612 -27.3715 -25.7057 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:.5176,-1.7462,.0697;-.4186,-1.1632,-.8349;.0406,-2.9823,.4948;1.7594,-1.8691,-.576;.6967,-.875,1.2647;1.0997,.066,1.0888;-.1416,-.782,1.8509;-3.0875,2.8336,.9278;-.0473,2.2622,-1.3118;-1.4299,-.5743,2.6448;-1.6688,-1.3714,3.1353;1.7283,1.3974,.8326;1.0293,1.9815,.4638;-2.0874,-.4989,1.9067;2.3167,1.2136,.0706;-2.9215,2.433,.0655;-1.9764,2.6246,-.1271;-.2508,2.8136,-.5167;-.021,3.7201,-.7578;.4234,1.0381,-2.4814;1.3755,.9446,-2.2819;.0308,.2593,-2.056;3.0058,.5118,-1.475;3.9065,.5831,-1.8148;2.857,-.4292,-1.2907;-2.9104,-.3058,.3969;-2.9382,.6691,.2595;-2.1895,-.6159,-.172; 0.000000 1.426437 0.000000 1.391405 2.299613 0.000000 1.405013 2.304047 2.310843 0.000000 1.489690 2.394872 2.337531 2.346389 0.000000 2.159100 2.741672 3.281276 2.636536 1.038652 0.000000 2.129975 2.726813 2.591023 3.268818 1.027189 1.685469 0.000000 5.891322 5.119017 6.617931 6.918686 5.309198 5.021749 4.754253 0.000000 4.277293 3.478252 5.547627 4.568639 4.127233 3.449910 4.390782 3.819088 0.000000 3.434737 3.671279 3.547374 4.713985 2.552994 3.038070 1.527465 4.160415 5.060838 0.000000 3.784006 4.167648 3.534085 5.076804 3.056360 3.730770 2.080694 4.956528 5.967326 0.965931 0.000000 3.453991 3.734410 4.705721 3.557339 2.532662 1.494408 3.046836 5.026278 2.915326 4.140696 4.950581 0.000000 3.783286 3.697556 5.061407 4.054734 2.985238 2.016111 3.306405 4.229624 2.095408 4.163714 5.065420 0.982725 0.000000 3.422916 3.277632 3.562220 4.778993 2.881845 3.338483 1.967043 3.614365 4.705788 0.991351 1.563938 4.394152 4.236523 0.000000 3.463760 3.735077 4.792309 3.198685 2.900414 1.958277 3.632546 5.706553 2.932447 4.884671 5.653194 0.980129 1.549711 5.069505 0.000000 5.412305 4.472976 6.187375 6.389766 5.047022 4.776979 4.609951 0.965232 3.191704 4.233368 5.046407 4.825038 3.996405 3.561141 5.378238 0.000000 5.036135 4.156283 5.991002 5.860879 4.618428 4.181752 4.345563 1.546347 2.292651 4.267891 5.167748 4.018905 3.130027 3.728909 4.523349 0.983341 0.000000 4.661131 3.992952 5.890676 5.096183 4.204382 3.456972 4.306491 3.183397 0.988747 4.781520 5.732504 2.782632 1.814523 4.496475 3.081722 2.759743 1.779082 0.000000 5.554769 4.899998 6.818689 5.868648 5.071515 4.244765 5.204677 3.609785 1.559850 5.657192 6.617697 3.314244 2.370243 5.400822 3.526126 3.278252 2.328378 0.965753 0.000000 3.777503 2.874912 5.016724 3.723811 4.215210 3.761508 4.732948 5.212753 1.757241 5.684402 6.459880 3.579758 3.151435 5.284095 3.182548 4.429465 3.717307 2.732555 3.218946 0.000000 3.675109 3.123273 4.991186 3.312650 4.043473 3.494202 4.728897 5.812826 2.168283 5.869358 6.631525 3.166917 2.955281 5.623110 2.548029 5.117554 4.324410 3.041996 3.460721 0.977340 0.000000 2.962760 1.927809 4.124886 3.115784 3.571752 3.327157 4.046993 5.025364 2.138105 4.992660 5.700696 3.538467 3.211311 4.556873 3.264767 4.235771 3.652960 2.995503 3.696645 0.970305 1.526030 0.000000 3.698115 3.865391 4.988086 2.833769 3.841973 3.225677 4.758317 6.949241 3.522997 6.150404 6.830282 2.782297 3.134502 6.196577 1.831998 6.418401 5.576938 4.101399 4.468624 2.821117 1.869762 3.041646 0.000000 4.523511 4.766129 5.743812 3.486814 4.681029 4.071452 5.629242 7.842410 4.324949 7.050184 7.707637 3.523728 3.927580 7.137740 2.545567 7.319781 6.451726 4.893217 5.136508 3.575483 2.599025 3.896688 0.965373 0.000000 3.009660 3.387544 4.199775 1.946462 3.375694 2.999214 4.357236 7.134700 3.959609 5.821204 6.399973 3.019702 3.497112 5.888528 2.200863 6.589481 5.834419 4.557689 5.077692 3.081082 2.250386 3.007777 0.970358 1.549504 0.000000 3.732713 2.908919 3.985218 5.019675 3.753500 4.086313 3.163403 3.188836 4.208514 2.705046 3.190003 4.960634 4.556057 1.730397 5.453245 2.758767 3.119923 4.199814 5.088159 4.604833 5.206558 3.871314 6.258878 7.221667 6.010466 0.000000 4.220486 3.302074 4.718207 5.404408 4.075257 4.166094 3.529763 2.270222 3.655784 3.083936 3.747674 4.757641 4.183994 2.191192 5.286475 1.774641 2.213288 3.524728 4.342093 4.353067 5.014285 3.787498 6.193906 7.152711 6.098659 0.984869 0.000000 2.943495 1.968539 3.319263 4.162555 3.234410 3.587932 2.883250 3.730282 3.764558 2.917695 3.432171 4.517883 4.184683 2.084465 4.869488 3.144542 3.247819 3.954591 4.883287 3.859565 4.426750 3.040661 5.473603 6.426357 5.172328 0.969290 1.548570 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:1.1218,-1.428,-.3028;.3293,-.7318,-1.263;1.0719,-2.7935,-.5656;2.4386,-.9415,-.3599;.5967,-1.1941,1.0716;.6277,-.2136,1.4127;-.3388,-1.5835,1.2398;-4.0791,1.239,.4359;-.5619,2.5037,-.349;-1.7717,-2.077,1.4304;-1.805,-3.0415,1.4719;.7247,1.1909,1.9138;-.0124,1.696,1.5048;-2.1674,-1.8261,.5568;1.5273,1.5252,1.4612;-3.5319,1.3348,-.3535;-2.7267,1.8105,-.0497;-1.1823,2.559,.419;-1.2707,3.4994,.6202;.6632,2.1096,-1.5455;1.4761,2.1618,-1.0054;.5068,1.1547,-1.6177;2.8438,1.803,.2179;3.6994,2.2335,.3387;3.0327,.8785,-.0083;-2.536,-1.1565,-.9956;-2.9059,-.2664,-.7935;-1.6224,-.9884,-1.2725; 0.5820524 0.5162151 0.3622653 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= 1.71D-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= 371 370 370 370 371 MxSgAt= 28 MxSgA2= 28. 1 -1.54629827e-01 2.99099715e+00 1.04314770e+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 0.001043581 0.007084052 0.005202622 -0.006165350 0.004669835 -0.007709487 -0.004176188 -0.009940615 0.004663776 0.009294604 0.000572293 -0.004077654 -0.000115284 0.000982414 0.001330892 -0.001654434 -0.004054102 0.000231887 0.003797140 -0.001096737 -0.002417396 -0.001129856 0.001645878 0.002933180 0.000230582 -0.000155358 -0.000619774 -0.001261295 0.001472388 0.002026903 -0.000859969 -0.001715185 0.001965066 0.001627635 0.002494150 0.001087303 -0.000965793 0.001047964 -0.000310539 -0.000260632 -0.000150814 0.000246668 0.000974905 -0.000211020 -0.001834090 -0.002638637 -0.000215095 -0.001549029 0.003065523 0.000638939 -0.000823048 -0.000880772 -0.000607098 0.000911234 0.000420113 0.002782645 0.000112505 -0.000832703 0.002127825 -0.001552090 0.003316820 -0.000826139 0.001211560 -0.002054947 -0.003280580 0.000251651 -0.001944521 0.002211580 0.000875149 0.002490210 0.001240643 -0.001317460 -0.001005785 -0.005061441 0.001510560 -0.002383155 -0.000758168 0.000947999 -0.000074710 0.001112969 -0.000598965 0.002142920 -0.002011224 -0.002699423 0.009940615 0.002815080 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558662662915 -936.558676110423 -0.000013447508 -936.558676154195 -0.000000043772 -936.558676246161 -0.000000091966 -936.558676250142 -0.000000003981 -936.558676250270 -0.000000000128 -936.558676250284 -0.000000000014 -936.558676250 7 9.335107779936e+02 -4.110461986271e+03 1.295036496911e+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) PT21794.600S Fri May 5 10:36:46 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 0.942648 -0.425084 -0.409688 -0.423118 -0.954264 0.595349 0.585839 0.306404 0.441316 -0.775848 0.324863 -0.778751 0.416376 0.462790 0.379113 -0.725077 0.422413 -0.774378 0.335883 -0.651732 0.376642 0.301397 -0.665014 0.360884 0.319323 -0.733542 0.439010 0.306248 -0.00000 -24.65982 -24.65763 -24.65173 -19.16555 -19.14148 -19.13589 -19.13290 -19.13083 -19.12450 -19.12405 -19.12067 -6.87573 -1.21372 -1.17081 -1.16820 -1.06585 -1.03430 -1.02634 -1.02532 -1.01475 -1.01325 -1.00594 -0.99983 -0.59887 -0.58425 -0.55642 -0.54862 -0.54230 -0.54183 -0.53396 -0.53135 -0.53048 -0.52300 -0.51378 -0.50484 -0.44556 -0.43923 -0.43441 -0.42752 -0.42359 -0.41310 -0.40905 -0.40453 -0.40073 -0.39788 -0.38687 -0.38117 -0.37935 -0.37241 -0.34022 -0.33766 -0.33218 -0.33171 -0.32520 -0.32302 -0.31940 -0.00496 0.01871 0.02376 0.03371 0.05538 0.06455 0.07866 0.08830 0.08947 0.10610 0.11456 0.11583 0.12914 0.13233 0.14398 0.14616 0.14747 0.15477 0.16266 0.16995 0.17725 0.18293 0.18624 0.18970 0.19497 0.20227 0.20513 0.20909 0.21353 0.22309 0.22751 0.23539 0.24216 0.24465 0.25039 0.25212 0.25744 0.26487 0.26716 0.27332 0.27476 0.27747 0.28253 0.28316 0.28811 0.29454 0.30293 0.30644 0.31130 0.31626 0.32075 0.33909 0.35107 0.35375 0.37495 0.37684 0.38338 0.39592 0.40627 0.43159 0.43690 0.46024 0.46350 0.47270 0.49053 0.50429 0.50641 0.51585 0.51960 0.52976 0.53705 0.54524 0.54921 0.56824 0.57142 0.58237 0.58897 0.59176 0.60035 0.61821 0.62906 0.65772 0.66250 0.67563 0.68510 0.69407 0.70992 0.77014 0.93530 0.94895 0.95484 0.96784 0.97057 0.98312 0.99281 1.00307 1.01196 1.01328 1.01696 1.03752 1.03908 1.04805 1.05763 1.06408 1.07216 1.07629 1.08291 1.09746 1.10509 1.12586 1.14203 1.14768 1.17197 1.17384 1.22451 1.23998 1.25558 1.27303 1.28799 1.28937 1.29817 1.30560 1.31369 1.32394 1.33256 1.33288 1.34243 1.36376 1.37256 1.37536 1.38196 1.38949 1.40093 1.40403 1.41685 1.42860 1.43701 1.45547 1.45686 1.46736 1.48396 1.49387 1.51780 1.52657 1.55009 1.55097 1.57490 1.58281 1.58867 1.60993 1.61620 1.62567 1.65601 1.66825 1.67831 1.69294 1.72221 1.72795 1.75367 1.78275 1.78531 1.79923 1.82618 1.85421 1.87687 1.97984 2.01233 2.01769 2.02354 2.03764 2.03822 2.08491 2.10345 2.16844 2.17425 2.19597 2.22882 2.26313 2.28052 2.30061 2.32846 2.35341 2.37653 2.39220 2.39512 2.42497 2.46454 2.47400 2.52962 2.58740 2.61540 2.65523 2.68462 2.69417 2.71563 2.72493 2.73302 2.76157 2.78055 2.79277 2.82318 2.84165 2.87667 2.91541 3.07282 3.07937 3.08297 3.09707 3.10755 3.11374 3.12598 3.13285 3.14101 3.15052 3.16687 3.16913 3.17513 3.20331 3.23190 3.26423 3.30784 3.31109 3.31340 3.32240 3.34416 3.35122 3.37272 3.46206 3.59401 3.67459 3.69443 3.70261 3.71813 3.72312 3.74771 3.77357 3.79580 3.80455 3.81638 3.81899 3.83381 3.83730 3.87480 3.89051 3.89776 3.92066 3.92709 3.93096 3.93401 3.94338 3.94376 3.95139 3.97334 4.07992 4.23436 4.25122 4.38556 4.63965 4.65501 4.99214 4.99627 5.00277 5.01180 5.02931 5.05397 5.09970 5.10165 5.35272 5.38663 5.39006 5.43148 5.43393 5.44317 5.48770 5.55023 5.63159 5.64772 5.65896 5.66457 5.67503 5.69568 5.71387 5.78532 6.31621 6.32327 6.35018 6.39691 6.43056 6.44704 6.52965 6.63588 6.63904 14.54307 49.86823 49.89209 49.90241 49.91093 49.92386 49.92812 49.94862 49.97327 66.82945 66.84159 66.84811 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 0.958392 -0.439684 -0.390110 -0.418213 -0.899065 0.593063 0.578156 0.310456 0.416625 -0.752845 0.332206 -0.770437 0.404948 0.421683 0.376487 -0.726584 0.411916 -0.758922 0.337693 -0.656396 0.358311 0.305879 -0.695951 0.379315 0.323396 -0.730982 0.430980 0.299684 -0.00000 5.97181936e-01 2.42008449e+00 1.91442956e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5179 6.1512 4.8660 7.9887 -67.2915 -66.3564 -89.7465 11.3592 -7.9557 1.2341 7.1733 8.1084 -15.2817 11.3592 -7.9557 1.2341 78.8833 47.2935 -9.1237 -17.7978 53.8868 47.8589 4.2158 -13.8234 49.0888 -1.5840 -1415.8989 -1186.9086 -647.6807 152.3012 -133.4722 77.7981 8.8381 -15.0340 12.9955 -453.6660 -416.8035 -364.5064 38.1862 -41.6019 -22.1757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5586763 2.803E-9 2.742E-5 1.6434569,0.3488702,-1.9923272,2.92065,-13.6395892,-2.4740591 C01 [X(B1F3H16O8)] 1.9048575 2.4794693 0.3197279 -0.000133654 0.000015856 -0.000011333 0.000052801 -0.000024295 0.000024393 0.000015648 0.000023149 -0.000024868 0.000043893 -0.000002514 -0.000023234 -0.000048108 -0.000005299 0.000023149 0.000013965 -0.000041275 -0.000003019 0.000068091 0.000020500 -0.000017151 0.000001228 0.000005892 0.000001892 -0.000007316 0.000028774 0.000022678 -0.000044953 -0.000023216 -0.000018371 0.000006921 -0.000007821 -0.000003911 -0.000016369 -0.000009889 0.000016297 0.000001490 0.000006296 0.000014254 0.000031561 0.000006537 0.000010492 0.000002484 -0.000029554 -0.000055992 -0.000016869 0.000036468 0.000021132 0.000019565 -0.000026357 0.000016827 0.000002225 -0.000000796 -0.000015599 0.000009299 0.000005056 0.000009644 0.000023482 -0.000006573 0.000033650 -0.000003648 0.000000337 -0.000032644 0.000003070 0.000028674 -0.000006292 -0.000008279 -0.000006019 0.000064471 -0.000009697 0.000009804 -0.000011908 0.000003932 -0.000014588 -0.000013558 -0.000046837 0.000013338 -0.000009785 0.000021679 -0.000019007 -0.000010019 0.000014394 0.000016520 -0.000001195 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:.5176,-1.7462,.0697;-.4186,-1.1632,-.8349;.0406,-2.9823,.4948;1.7594,-1.8691,-.576;.6967,-.875,1.2647;1.0997,.066,1.0888;-.1416,-.782,1.8509;-3.0875,2.8336,.9278;-.0473,2.2622,-1.3118;-1.4299,-.5743,2.6448;-1.6688,-1.3713,3.1353;1.7283,1.3974,.8326;1.0293,1.9815,.4638;-2.0874,-.4989,1.9067;2.3167,1.2136,.0706;-2.9215,2.433,.0655;-1.9764,2.6246,-.1271;-.2508,2.8136,-.5167;-.021,3.7201,-.7578;.4234,1.0381,-2.4814;1.3755,.9446,-2.2819;.0308,.2593,-2.056;3.0058,.5118,-1.475;3.9065,.5831,-1.8148;2.857,-.4292,-1.2907;-2.9104,-.3058,.3969;-2.9382,.6691,.2595;-2.1895,-.6159,-.172; Gaussian 16 GINC-CIBELES2-218 LAMSABHI Optimization 8h2O-BF3/ CONF58 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:.5176,-1.7462,.0697;-.4186,-1.1632,-.8349;.0406,-2.9823,.4948;1.7594,-1.8691,-.576;.6967,-.875,1.2647;1.0997,.066,1.0888;-.1416,-.782,1.8509;-3.0875,2.8336,.9278;-.0473,2.2622,-1.3118;-1.4299,-.5743,2.6448;-1.6688,-1.3714,3.1353;1.7283,1.3974,.8326;1.0293,1.9815,.4638;-2.0874,-.4989,1.9067;2.3167,1.2136,.0706;-2.9215,2.433,.0655;-1.9764,2.6246,-.1271;-.2508,2.8136,-.5167;-.021,3.7201,-.7578;.4234,1.0381,-2.4814;1.3755,.9446,-2.2819;.0308,.2593,-2.056;3.0058,.5118,-1.475;3.9065,.5831,-1.8148;2.857,-.4292,-1.2907;-2.9104,-.3058,.3969;-2.9382,.6691,.2595;-2.1895,-.6159,-.172; Optimization 8h2O-BF3/ CONF58 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/CONF58/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 9 10 10 12 12 13 14 15 16 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 13 15 18 26 23 17 27 18 19 21 22 23 24 25 27 28 1.4264 1.3914 1.405 1.4897 1.0387 1.0272 1.4944 1.5275 0.9652 0.9887 1.7572 0.9659 0.9914 0.9827 0.9801 1.8145 1.7304 1.832 0.9833 1.7746 1.7791 0.9658 0.9773 0.9703 1.8698 0.9654 0.9704 0.9849 0.9693 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A37 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 17 9 9 9 13 13 17 9 9 21 15 15 15 21 21 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 15 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 23 17 27 27 13 17 19 17 19 19 21 22 22 21 24 25 24 25 25 27 28 28 109.3843 108.9224 110.4016 111.452 108.4049 108.2698 116.148 114.3638 109.3467 111.117 100.5275 106.0689 107.1418 102.6383 104.2812 162.4645 105.0387 108.2504 102.9531 91.9264 108.4515 105.8886 121.1468 113.4173 112.6537 101.0504 99.1471 103.1684 86.9897 128.2901 98.8336 130.1347 99.9442 106.3507 104.2168 97.0411 104.827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 18 12 10 16 20 16 5 5 18 12 10 16 20 16 6 7 9 13 14 17 21 27 6 7 9 13 14 17 21 27 12 10 20 18 26 18 23 26 12 10 20 18 26 18 23 26 8 9 1 2 1 2 1 5 8 9 1 2 1 2 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 182.0616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.8902 168.6173 170.1745 168.6016 174.7765 164.4608 177.5122 180.1336 179.0186 183.4283 187.3702 186.6704 179.2562 185.038 178.6463 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 11 11 6 6 6 15 15 15 8 8 8 27 27 27 8 8 17 17 13 13 17 17 19 19 6 13 12 12 12 9 9 9 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 12 12 15 15 15 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 26 26 26 26 18 18 18 18 18 18 18 18 18 18 18 18 26 26 26 26 20 20 20 20 20 20 15 15 23 23 23 23 23 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 27 28 27 28 9 17 19 9 17 19 9 13 19 9 13 19 14 28 14 28 21 22 21 22 21 22 23 23 21 24 25 15 24 25 15 24 25 -63.3972 65.4655 176.8035 -54.3338 55.7559 -175.3814 72.1445 -39.5927 -157.4466 90.8162 78.3132 -31.2105 -53.748 -163.2717 -94.4874 11.4614 151.6191 -102.4321 -74.2909 36.0906 179.1958 30.9916 141.3731 -75.5217 169.7011 67.0185 -73.4044 56.9692 -45.7134 173.8638 -39.4387 -140.2331 70.977 -29.8174 -32.68 71.7282 -154.0341 -49.6259 80.6521 -174.9397 32.8263 -78.8131 52.9458 -165.7141 -46.6579 21.8386 -118.8635 120.0554 -77.9358 141.3621 20.281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00040 0.00118 0.00166 0.00177 0.00215 0.00295 0.00338 0.00346 0.00362 0.00476 0.00515 0.00646 0.00733 0.00746 0.00819 0.00925 0.00971 0.01055 0.01087 0.01157 0.01194 0.01300 0.01377 0.01397 0.01425 0.01499 0.01566 0.01757 0.01781 0.01881 0.01964 0.02043 0.02106 0.02226 0.02373 0.02461 0.02876 0.03149 0.03551 0.03842 0.04354 0.04801 0.05361 0.05696 0.06085 0.06209 0.06569 0.07064 0.07151 0.07478 0.09629 0.10327 0.14052 0.15346 0.19562 0.19988 0.27345 0.28606 0.30906 0.34105 0.35902 0.39450 0.42100 0.42143 0.43768 0.45142 0.45737 0.46047 0.47582 0.50097 0.50166 0.50482 0.52420 0.52511 0.52635 0.52651 0.65646 Angle between quadratic step and forces= 78.62 degrees. 1 2 3 0.00397416 0.00001830 0.00000000 0.00001706 0.00000305 0.00000305 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 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 2.69558 2.62937 2.65509 2.81511 1.96277 1.94111 2.82402 2.88649 1.82402 1.86846 3.32070 1.82535 1.87338 1.85708 1.85217 3.42895 3.26998 3.46197 1.85825 3.35359 3.36198 1.82501 1.84691 1.83361 3.53334 1.82429 1.83371 1.86113 1.83169 1.90912 1.90105 1.92687 1.94520 1.89202 1.88967 2.02717 1.99603 1.90846 1.93936 1.75454 1.85125 1.86998 1.79138 1.82005 2.83554 1.83327 1.88933 1.79687 1.60442 1.89284 1.84810 2.11441 1.97951 1.96618 1.76366 1.73044 1.80063 1.51826 2.23908 1.72497 2.27128 1.74436 1.85617 1.81893 1.69369 1.82958 3.17757 3.06986 2.94293 2.97011 2.94265 3.05043 2.87038 3.09817 3.14392 3.12446 3.20143 3.27023 3.25801 3.12861 3.22952 3.11797 -1.10649 1.14259 3.08580 -0.94830 0.97312 -3.06098 1.25916 -0.69102 -2.74796 1.58504 1.36682 -0.54473 -0.93808 -2.84963 -1.64912 0.20004 2.64625 -1.78778 -1.29662 0.62990 3.12756 0.54091 2.46743 -1.31810 2.96184 1.16969 -1.28115 0.99430 -0.79785 3.03450 -0.68834 -2.44753 1.23878 -0.52041 -0.57037 1.25189 -2.68840 -0.86614 1.40764 -3.05327 0.57293 -1.37555 0.92408 -2.89226 -0.81433 0.38116 -2.07456 2.09536 -1.36024 2.46723 0.35397 -0.00007 -0.00003 0.00005 -0.00001 -0.00004 -0.00005 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00000 0.00001 -0.00003 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 -0.00014 0.00027 0.00015 0.00013 -0.00055 -0.00074 0.00180 -0.00000 -0.00012 0.00074 -0.00001 -0.00023 -0.00008 0.00024 0.00122 0.00203 -0.00444 0.00003 0.00102 -0.00069 -0.00001 -0.00001 -0.00007 -0.00032 -0.00001 -0.00001 -0.00010 0.00001 0.00023 0.00000 0.00006 -0.00009 0.00001 -0.00021 -0.00037 -0.00012 0.00025 -0.00088 -0.00017 0.00003 0.00130 -0.00059 0.00011 0.00261 -0.00015 -0.00090 -0.00169 -0.00047 0.00332 0.00012 -0.00488 0.00125 0.00135 0.00147 0.00016 -0.00012 -0.00124 0.00081 0.00244 -0.00291 0.00225 0.00025 -0.00244 -0.00094 0.00008 0.00011 0.00085 -0.00056 -0.00023 0.00044 0.00211 -0.00058 -0.00002 0.00032 -0.00193 0.00045 0.00116 0.00098 0.00002 0.00091 -0.00191 0.00156 0.00144 0.00124 0.00112 0.00147 0.00135 -0.00256 -0.00183 -0.00287 -0.00214 0.00192 0.00166 0.00226 0.00200 0.00015 -0.00031 0.00111 0.00066 -0.00080 0.00183 -0.00064 -0.00129 0.00134 -0.00113 -0.00985 -0.00985 -0.00680 -0.00825 -0.00825 -0.00520 0.00954 0.01129 0.00822 0.00997 -0.00041 -0.00032 0.00479 0.00488 0.00058 0.00066 -0.00607 -0.00730 0.00764 0.00234 0.00561 0.00015 0.00375 0.00223 -0.00004 0.00356 0.00204 -0.00041 -0.00014 0.00027 0.00015 0.00013 -0.00055 -0.00074 0.00181 -0.00000 -0.00013 0.00073 -0.00001 -0.00023 -0.00008 0.00024 0.00121 0.00203 -0.00444 0.00003 0.00102 -0.00069 -0.00001 -0.00001 -0.00007 -0.00031 -0.00001 -0.00001 -0.00010 0.00001 0.00023 0.00000 0.00006 -0.00009 0.00001 -0.00021 -0.00036 -0.00012 0.00025 -0.00088 -0.00017 0.00002 0.00129 -0.00059 0.00012 0.00261 -0.00015 -0.00090 -0.00170 -0.00046 0.00332 0.00011 -0.00488 0.00125 0.00135 0.00147 0.00017 -0.00012 -0.00124 0.00080 0.00244 -0.00291 0.00225 0.00025 -0.00244 -0.00094 0.00007 0.00010 0.00084 -0.00055 -0.00023 0.00044 0.00210 -0.00058 -0.00003 0.00032 -0.00193 0.00046 0.00115 0.00098 0.00003 0.00091 -0.00191 0.00156 0.00144 0.00124 0.00112 0.00147 0.00135 -0.00256 -0.00183 -0.00287 -0.00214 0.00192 0.00166 0.00226 0.00200 0.00015 -0.00030 0.00112 0.00066 -0.00080 0.00183 -0.00064 -0.00129 0.00134 -0.00113 -0.00986 -0.00984 -0.00680 -0.00826 -0.00824 -0.00520 0.00954 0.01130 0.00821 0.00997 -0.00041 -0.00032 0.00480 0.00488 0.00058 0.00066 -0.00607 -0.00731 0.00764 0.00234 0.00561 0.00016 0.00375 0.00223 -0.00004 0.00355 0.00204 2.69517 2.62923 2.65536 2.81526 1.96290 1.94056 2.82329 2.88830 1.82402 1.86833 3.32144 1.82534 1.87315 1.85700 1.85242 3.43017 3.27201 3.45754 1.85827 3.35460 3.36129 1.82500 1.84690 1.83354 3.53302 1.82428 1.83371 1.86104 1.83171 1.90935 1.90106 1.92693 1.94511 1.89203 1.88946 2.02680 1.99590 1.90871 1.93848 1.75437 1.85128 1.87127 1.79079 1.82017 2.83816 1.83312 1.88843 1.79517 1.60396 1.89616 1.84822 2.10953 1.98075 1.96753 1.76513 1.73061 1.80050 1.51702 2.23989 1.72741 2.26836 1.74661 1.85642 1.81648 1.69275 1.82965 3.17768 3.07071 2.94237 2.96987 2.94309 3.05253 2.86981 3.09814 3.14424 3.12254 3.20188 3.27138 3.25900 3.12864 3.23043 3.11606 -1.10493 1.14403 3.08704 -0.94718 0.97459 -3.05963 1.25660 -0.69286 -2.75083 1.58290 1.36874 -0.54307 -0.93582 -2.84763 -1.64896 0.19974 2.64737 -1.78712 -1.29742 0.63173 3.12691 0.53962 2.46876 -1.31924 2.95199 1.15985 -1.28795 0.98604 -0.80609 3.02929 -0.67880 -2.43623 1.24700 -0.51044 -0.57078 1.25157 -2.68360 -0.86125 1.40822 -3.05261 0.56686 -1.38285 0.93171 -2.88992 -0.80873 0.38131 -2.07081 2.09760 -1.36027 2.47079 0.35601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000015 0.022278 0.003982 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.206767e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 945.3745826749 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) -0.0299624852 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.426437 0.000000 1.391405 2.299613 0.000000 1.405013 2.304047 2.310843 0.000000 1.489690 2.394872 2.337531 2.346389 0.000000 2.159100 2.741672 3.281276 2.636536 1.038652 0.000000 2.129975 2.726813 2.591023 3.268818 1.027189 1.685469 0.000000 5.891322 5.119017 6.617931 6.918686 5.309198 5.021749 4.754253 0.000000 4.277293 3.478252 5.547627 4.568639 4.127233 3.449910 4.390782 3.819088 0.000000 3.434737 3.671279 3.547374 4.713985 2.552994 3.038070 1.527465 4.160415 5.060838 0.000000 3.784006 4.167648 3.534085 5.076804 3.056360 3.730770 2.080694 4.956528 5.967326 0.965931 0.000000 3.453991 3.734410 4.705721 3.557339 2.532662 1.494408 3.046836 5.026278 2.915326 4.140696 4.950581 0.000000 3.783286 3.697556 5.061407 4.054734 2.985238 2.016111 3.306405 4.229624 2.095408 4.163714 5.065420 0.982725 0.000000 3.422916 3.277632 3.562220 4.778993 2.881845 3.338483 1.967043 3.614365 4.705788 0.991351 1.563938 4.394152 4.236523 0.000000 3.463760 3.735077 4.792309 3.198685 2.900414 1.958277 3.632546 5.706553 2.932447 4.884671 5.653194 0.980129 1.549711 5.069505 0.000000 5.412305 4.472976 6.187375 6.389766 5.047022 4.776979 4.609951 0.965232 3.191704 4.233368 5.046407 4.825038 3.996405 3.561141 5.378238 0.000000 5.036135 4.156283 5.991002 5.860879 4.618428 4.181752 4.345563 1.546347 2.292651 4.267891 5.167748 4.018905 3.130027 3.728909 4.523349 0.983341 0.000000 4.661131 3.992952 5.890676 5.096183 4.204382 3.456972 4.306491 3.183397 0.988747 4.781520 5.732504 2.782632 1.814523 4.496475 3.081722 2.759743 1.779082 0.000000 5.554769 4.899998 6.818689 5.868648 5.071515 4.244765 5.204677 3.609785 1.559850 5.657192 6.617697 3.314244 2.370243 5.400822 3.526126 3.278252 2.328378 0.965753 0.000000 3.777503 2.874912 5.016724 3.723811 4.215210 3.761508 4.732948 5.212753 1.757241 5.684402 6.459880 3.579758 3.151435 5.284095 3.182548 4.429465 3.717307 2.732555 3.218946 0.000000 3.675109 3.123273 4.991186 3.312650 4.043473 3.494202 4.728897 5.812826 2.168283 5.869358 6.631525 3.166917 2.955281 5.623110 2.548029 5.117554 4.324410 3.041996 3.460721 0.977340 0.000000 2.962760 1.927809 4.124886 3.115784 3.571752 3.327157 4.046993 5.025364 2.138105 4.992660 5.700696 3.538467 3.211311 4.556873 3.264767 4.235771 3.652960 2.995503 3.696645 0.970305 1.526030 0.000000 3.698115 3.865391 4.988086 2.833769 3.841973 3.225677 4.758317 6.949241 3.522997 6.150404 6.830282 2.782297 3.134502 6.196577 1.831998 6.418401 5.576938 4.101399 4.468624 2.821117 1.869762 3.041646 0.000000 4.523511 4.766129 5.743812 3.486814 4.681029 4.071452 5.629242 7.842410 4.324949 7.050184 7.707637 3.523728 3.927580 7.137740 2.545567 7.319781 6.451726 4.893217 5.136508 3.575483 2.599025 3.896688 0.965373 0.000000 3.009660 3.387544 4.199775 1.946462 3.375694 2.999214 4.357236 7.134700 3.959609 5.821204 6.399973 3.019702 3.497112 5.888528 2.200863 6.589481 5.834419 4.557689 5.077692 3.081082 2.250386 3.007777 0.970358 1.549504 0.000000 3.732713 2.908919 3.985218 5.019675 3.753500 4.086313 3.163403 3.188836 4.208514 2.705046 3.190003 4.960634 4.556057 1.730397 5.453245 2.758767 3.119923 4.199814 5.088159 4.604833 5.206558 3.871314 6.258878 7.221667 6.010466 0.000000 4.220486 3.302074 4.718207 5.404408 4.075257 4.166094 3.529763 2.270222 3.655784 3.083936 3.747674 4.757641 4.183994 2.191192 5.286475 1.774641 2.213288 3.524728 4.342093 4.353067 5.014285 3.787498 6.193906 7.152711 6.098659 0.984869 0.000000 2.943495 1.968539 3.319263 4.162555 3.234410 3.587932 2.883250 3.730282 3.764558 2.917695 3.432171 4.517883 4.184683 2.084465 4.869488 3.144542 3.247819 3.954591 4.883287 3.859565 4.426750 3.040661 5.473603 6.426357 5.172328 0.969290 1.548570 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:1.1218,-1.428,-.3028;.3293,-.7318,-1.263;1.0719,-2.7935,-.5656;2.4386,-.9415,-.3599;.5967,-1.1941,1.0716;.6277,-.2136,1.4127;-.3388,-1.5835,1.2398;-4.0791,1.239,.4359;-.5619,2.5037,-.349;-1.7717,-2.077,1.4304;-1.805,-3.0415,1.4719;.7247,1.1909,1.9138;-.0124,1.696,1.5048;-2.1674,-1.8261,.5568;1.5273,1.5252,1.4612;-3.5319,1.3348,-.3535;-2.7267,1.8105,-.0497;-1.1823,2.559,.419;-1.2707,3.4994,.6202;.6632,2.1096,-1.5455;1.4761,2.1618,-1.0054;.5068,1.1547,-1.6177;2.8438,1.803,.2179;3.6994,2.2335,.3387;3.0327,.8785,-.0083;-2.536,-1.1565,-.9956;-2.9059,-.2664,-.7935;-1.6224,-.9884,-1.2725; 0.5820524 0.5162151 0.3622653 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= 1.71D-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 -936.558676250301 -936.558676250 1 9.335107749498e+02 -4.110461990960e+03 1.295036504644e+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= 860000000 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= 3.99D+01 9.88D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.79D+00 1.48D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.59D-02 1.48D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.55D-05 8.85D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.99D-07 4.31D-05. 61 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.66D-10 1.23D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.48D-13 5.70D-08. 2 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.06D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 489 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.633 1.293 106.639 -0.499 0.554 99.093 102.204 1.645 101.110 -0.592 0.813 92.386 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7683.100S Fri May 5 10:52:48 2023 -24.65982 -24.65763 -24.65173 -19.16555 -19.14148 -19.13589 -19.13290 -19.13083 -19.12450 -19.12405 -19.12066 -6.87573 -1.21372 -1.17081 -1.16820 -1.06585 -1.03430 -1.02634 -1.02532 -1.01475 -1.01325 -1.00594 -0.99983 -0.59887 -0.58425 -0.55642 -0.54862 -0.54230 -0.54183 -0.53396 -0.53135 -0.53048 -0.52300 -0.51378 -0.50484 -0.44556 -0.43923 -0.43441 -0.42752 -0.42359 -0.41310 -0.40905 -0.40453 -0.40073 -0.39788 -0.38687 -0.38117 -0.37935 -0.37241 -0.34022 -0.33766 -0.33218 -0.33171 -0.32520 -0.32302 -0.31940 -0.00496 0.01871 0.02376 0.03371 0.05538 0.06455 0.07866 0.08830 0.08947 0.10610 0.11456 0.11583 0.12914 0.13233 0.14398 0.14616 0.14747 0.15477 0.16266 0.16995 0.17725 0.18293 0.18624 0.18970 0.19497 0.20227 0.20513 0.20909 0.21353 0.22309 0.22751 0.23539 0.24216 0.24465 0.25039 0.25212 0.25744 0.26487 0.26716 0.27332 0.27476 0.27748 0.28253 0.28316 0.28811 0.29454 0.30293 0.30644 0.31130 0.31626 0.32075 0.33909 0.35107 0.35375 0.37495 0.37684 0.38338 0.39592 0.40627 0.43159 0.43690 0.46024 0.46350 0.47270 0.49053 0.50429 0.50641 0.51585 0.51960 0.52976 0.53705 0.54524 0.54921 0.56824 0.57142 0.58237 0.58897 0.59176 0.60035 0.61821 0.62906 0.65772 0.66250 0.67563 0.68510 0.69407 0.70992 0.77014 0.93531 0.94895 0.95484 0.96784 0.97057 0.98312 0.99281 1.00307 1.01196 1.01328 1.01696 1.03752 1.03908 1.04805 1.05763 1.06408 1.07216 1.07629 1.08291 1.09746 1.10509 1.12586 1.14203 1.14768 1.17197 1.17384 1.22451 1.23998 1.25558 1.27303 1.28799 1.28937 1.29817 1.30560 1.31369 1.32394 1.33256 1.33288 1.34243 1.36376 1.37256 1.37536 1.38196 1.38949 1.40093 1.40403 1.41685 1.42860 1.43701 1.45547 1.45686 1.46736 1.48396 1.49387 1.51780 1.52657 1.55009 1.55097 1.57490 1.58281 1.58867 1.60993 1.61620 1.62567 1.65601 1.66825 1.67831 1.69294 1.72221 1.72795 1.75367 1.78275 1.78531 1.79923 1.82618 1.85421 1.87687 1.97984 2.01233 2.01769 2.02354 2.03764 2.03822 2.08491 2.10345 2.16844 2.17425 2.19597 2.22882 2.26313 2.28052 2.30061 2.32846 2.35341 2.37653 2.39220 2.39512 2.42497 2.46454 2.47400 2.52962 2.58740 2.61540 2.65523 2.68462 2.69417 2.71563 2.72493 2.73302 2.76157 2.78055 2.79277 2.82318 2.84165 2.87667 2.91541 3.07282 3.07937 3.08297 3.09707 3.10755 3.11374 3.12598 3.13285 3.14101 3.15052 3.16687 3.16913 3.17513 3.20331 3.23190 3.26423 3.30784 3.31109 3.31340 3.32240 3.34416 3.35122 3.37272 3.46206 3.59401 3.67459 3.69443 3.70261 3.71813 3.72312 3.74771 3.77357 3.79580 3.80455 3.81638 3.81899 3.83381 3.83730 3.87480 3.89051 3.89776 3.92066 3.92709 3.93096 3.93401 3.94338 3.94376 3.95139 3.97334 4.07992 4.23436 4.25122 4.38556 4.63965 4.65501 4.99214 4.99627 5.00277 5.01180 5.02931 5.05397 5.09970 5.10165 5.35272 5.38663 5.39006 5.43148 5.43393 5.44317 5.48770 5.55023 5.63159 5.64772 5.65896 5.66457 5.67503 5.69568 5.71387 5.78532 6.31621 6.32327 6.35018 6.39691 6.43056 6.44704 6.52965 6.63588 6.63904 14.54307 49.86823 49.89209 49.90241 49.91093 49.92386 49.92812 49.94862 49.97327 66.82945 66.84159 66.84811 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 0.958392 -0.439684 -0.390110 -0.418213 -0.899065 0.593063 0.578156 0.310456 0.416625 -0.752845 0.332206 -0.770437 0.404949 0.421683 0.376487 -0.726584 0.411916 -0.758922 0.337693 -0.656396 0.358311 0.305879 -0.695952 0.379315 0.323396 -0.730982 0.430979 0.299684 -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 0.958392 -0.439684 -0.390110 -0.418213 0.272154 0.001044 0.010998 -0.004212 -0.004604 0.007794 0.006759 -0.000318 -0.00000 5.97182053e-01 2.42008442e+00 1.91442966e+00 1.08632918e+02 1.29268411e+00 1.06639058e+02 -4.99276469e-01 5.54330702e-01 9.90926693e+01 -19.9260 -12.7813 -0.0006 0.0007 0.0010 4.1242 17.0528 32.9331 38.9002 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 16.1186 31.0051 37.9041 54.8614 64.8316 72.1805 79.8894 99.0505 102.7501 121.3167 137.1957 142.7214 168.5933 177.2776 194.0289 211.5842 219.3229 233.7457 245.5201 251.6810 255.7840 261.7921 268.8790 311.4376 343.8469 350.1395 361.5748 378.7704 395.2711 432.0876 446.8215 459.0243 479.5135 494.3243 497.5063 507.7046 511.9765 541.3882 542.2513 604.8080 644.6021 708.7854 735.2779 746.2944 768.6630 794.2954 865.3417 888.6605 921.8183 979.4072 1033.8339 1074.6162 1175.4734 1312.8223 1583.3572 1612.2439 1613.9604 1625.9834 1648.0097 1661.0902 1662.6946 1727.6233 2353.9101 2606.7782 3262.3870 3314.7238 3385.8444 3433.2306 3469.5654 3517.4769 3569.5072 3718.0709 3733.7839 3747.3526 3818.8509 3823.1148 3827.7826 3840.9249 5.1802 7.0654 6.3769 7.5375 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0.121403e+09 8.084231 18.614630 0.263062e+07 6.420058 14.782730 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5179 6.1512 4.8660 7.9887 -67.2915 -66.3564 -89.7465 11.3592 -7.9557 1.2341 7.1733 8.1084 -15.2817 11.3592 -7.9557 1.2341 78.8833 47.2935 -9.1237 -17.7978 53.8868 47.8589 4.2158 -13.8234 49.0888 -1.5840 -1415.8989 -1186.9087 -647.6808 152.3013 -133.4722 77.7981 8.8381 -15.0340 12.9955 -453.6660 -416.8035 -364.5065 38.1862 -41.6019 -22.1757 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5586763 1.655E-9 2.743E-5 0.2103082 0.2337407 -936.3249355 -936.3239913 -936.4013804 1.6434577,0.3488693,-1.992327,2.9206492,-13.6395887,-2.4740593 C01 [X(B1F3H16O8)] 1.9048576 2.4794692 0.319728 2.29237 -0.0035939 0.0192432 -0.0510862 2.370706 0.0646681 0.0052123 0.0425687 2.3613561 -1.0065747 0.1985594 -0.2574625 0.2036913 -0.8057621 0.2283272 -0.2475001 0.2306324 -0.9836305 -0.6618806 -0.232491 0.0664566 -0.2053191 -1.2055606 0.1734383 0.071064 0.1744977 -0.6529092 -1.1933461 0.0041096 0.3387571 0.0151569 -0.6605079 -0.0076908 0.340258 -0.0084233 -0.7728496 -1.2538569 -0.2633225 0.3053987 -0.2835216 -1.4505911 -0.1850182 0.3283634 -0.1942315 -1.2942922 0.6474027 0.5482076 -0.0720626 0.5647869 1.5031244 -0.2415768 -0.0725038 -0.2482775 0.399882 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-0.0002222 -0.1026362 0.4065715 0.0663523 -0.0092297 0.0397979 0.3937022 107.0782073|-0.7421827|105.6696663|-4.0981497|-1.471629|101.616772 -0.000133602 0.000015915 -0.000011288 0.000052805 -0.000024300 0.000024394 0.000015640 0.000023137 -0.000024865 0.000043866 -0.000002512 -0.000023219 -0.000048169 -0.000005267 0.000023107 0.000013934 -0.000041363 -0.000003003 0.000068174 0.000020486 -0.000017203 0.000001225 0.000005896 0.000001900 -0.000007330 0.000028825 0.000022735 -0.000044961 -0.000023206 -0.000018345 0.000006919 -0.000007826 -0.000003906 -0.000016340 -0.000009882 0.000016330 0.000001457 0.000006318 0.000014237 0.000031547 0.000006537 0.000010472 0.000002499 -0.000029561 -0.000056012 -0.000016891 0.000036467 0.000021126 0.000019587 -0.000026357 0.000016826 0.000002253 -0.000000786 -0.000015660 0.000009286 0.000005005 0.000009654 0.000023498 -0.000006600 0.000033664 -0.000003675 0.000000338 -0.000032651 0.000003083 0.000028691 -0.000006310 -0.000008282 -0.000006004 0.000064474 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16 3-Jul-2019 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:.5176,-1.7462,.0697;-.4186,-1.1632,-.8349;.0406,-2.9823,.4948;1.7594,-1.8691,-.576;.6967,-.875,1.2647;1.0997,.066,1.0888;-.1416,-.782,1.8509;-3.0875,2.8336,.9278;-.0473,2.2622,-1.3118;-1.4299,-.5743,2.6448;-1.6688,-1.3714,3.1353;1.7283,1.3974,.8326;1.0293,1.9815,.4638;-2.0874,-.4989,1.9067;2.3167,1.2136,.0706;-2.9215,2.433,.0655;-1.9764,2.6246,-.1271;-.2508,2.8136,-.5167;-.021,3.7201,-.7578;.4234,1.0381,-2.4814;1.3755,.9446,-2.2819;.0308,.2593,-2.056;3.0058,.5118,-1.475;3.9065,.5831,-1.8148;2.857,-.4292,-1.2907;-2.9104,-.3058,.3969;-2.9382,.6691,.2595;-2.1895,-.6159,-.172; 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/ CONF58 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 56 945.3745826749 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) -0.0299624852 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426437 0.000000 1.391405 2.299613 0.000000 1.405013 2.304047 2.310843 0.000000 1.489690 2.394872 2.337531 2.346389 0.000000 2.159100 2.741672 3.281276 2.636536 1.038652 0.000000 2.129975 2.726813 2.591023 3.268818 1.027189 1.685469 0.000000 5.891322 5.119017 6.617931 6.918686 5.309198 5.021749 4.754253 0.000000 4.277293 3.478252 5.547627 4.568639 4.127233 3.449910 4.390782 3.819088 0.000000 3.434737 3.671279 3.547374 4.713985 2.552994 3.038070 1.527465 4.160415 5.060838 0.000000 3.784006 4.167648 3.534085 5.076804 3.056360 3.730770 2.080694 4.956528 5.967326 0.965931 0.000000 3.453991 3.734410 4.705721 3.557339 2.532662 1.494408 3.046836 5.026278 2.915326 4.140696 4.950581 0.000000 3.783286 3.697556 5.061407 4.054734 2.985238 2.016111 3.306405 4.229624 2.095408 4.163714 5.065420 0.982725 0.000000 3.422916 3.277632 3.562220 4.778993 2.881845 3.338483 1.967043 3.614365 4.705788 0.991351 1.563938 4.394152 4.236523 0.000000 3.463760 3.735077 4.792309 3.198685 2.900414 1.958277 3.632546 5.706553 2.932447 4.884671 5.653194 0.980129 1.549711 5.069505 0.000000 5.412305 4.472976 6.187375 6.389766 5.047022 4.776979 4.609951 0.965232 3.191704 4.233368 5.046407 4.825038 3.996405 3.561141 5.378238 0.000000 5.036135 4.156283 5.991002 5.860879 4.618428 4.181752 4.345563 1.546347 2.292651 4.267891 5.167748 4.018905 3.130027 3.728909 4.523349 0.983341 0.000000 4.661131 3.992952 5.890676 5.096183 4.204382 3.456972 4.306491 3.183397 0.988747 4.781520 5.732504 2.782632 1.814523 4.496475 3.081722 2.759743 1.779082 0.000000 5.554769 4.899998 6.818689 5.868648 5.071515 4.244765 5.204677 3.609785 1.559850 5.657192 6.617697 3.314244 2.370243 5.400822 3.526126 3.278252 2.328378 0.965753 0.000000 3.777503 2.874912 5.016724 3.723811 4.215210 3.761508 4.732948 5.212753 1.757241 5.684402 6.459880 3.579758 3.151435 5.284095 3.182548 4.429465 3.717307 2.732555 3.218946 0.000000 3.675109 3.123273 4.991186 3.312650 4.043473 3.494202 4.728897 5.812826 2.168283 5.869358 6.631525 3.166917 2.955281 5.623110 2.548029 5.117554 4.324410 3.041996 3.460721 0.977340 0.000000 2.962760 1.927809 4.124886 3.115784 3.571752 3.327157 4.046993 5.025364 2.138105 4.992660 5.700696 3.538467 3.211311 4.556873 3.264767 4.235771 3.652960 2.995503 3.696645 0.970305 1.526030 0.000000 3.698115 3.865391 4.988086 2.833769 3.841973 3.225677 4.758317 6.949241 3.522997 6.150404 6.830282 2.782297 3.134502 6.196577 1.831998 6.418401 5.576938 4.101399 4.468624 2.821117 1.869762 3.041646 0.000000 4.523511 4.766129 5.743812 3.486814 4.681029 4.071452 5.629242 7.842410 4.324949 7.050184 7.707637 3.523728 3.927580 7.137740 2.545567 7.319781 6.451726 4.893217 5.136508 3.575483 2.599025 3.896688 0.965373 0.000000 3.009660 3.387544 4.199775 1.946462 3.375694 2.999214 4.357236 7.134700 3.959609 5.821204 6.399973 3.019702 3.497112 5.888528 2.200863 6.589481 5.834419 4.557689 5.077692 3.081082 2.250386 3.007777 0.970358 1.549504 0.000000 3.732713 2.908919 3.985218 5.019675 3.753500 4.086313 3.163403 3.188836 4.208514 2.705046 3.190003 4.960634 4.556057 1.730397 5.453245 2.758767 3.119923 4.199814 5.088159 4.604833 5.206558 3.871314 6.258878 7.221667 6.010466 0.000000 4.220486 3.302074 4.718207 5.404408 4.075257 4.166094 3.529763 2.270222 3.655784 3.083936 3.747674 4.757641 4.183994 2.191192 5.286475 1.774641 2.213288 3.524728 4.342093 4.353067 5.014285 3.787498 6.193906 7.152711 6.098659 0.984869 0.000000 2.943495 1.968539 3.319263 4.162555 3.234410 3.587932 2.883250 3.730282 3.764558 2.917695 3.432171 4.517883 4.184683 2.084465 4.869488 3.144542 3.247819 3.954591 4.883287 3.859565 4.426750 3.040661 5.473603 6.426357 5.172328 0.969290 1.548570 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:1.1218,-1.428,-.3028;.3293,-.7318,-1.263;1.0719,-2.7935,-.5656;2.4386,-.9415,-.3599;.5967,-1.1941,1.0716;.6277,-.2136,1.4127;-.3388,-1.5835,1.2398;-4.0791,1.239,.4359;-.5619,2.5037,-.349;-1.7717,-2.077,1.4304;-1.805,-3.0415,1.4719;.7247,1.1909,1.9138;-.0124,1.696,1.5048;-2.1674,-1.8261,.5568;1.5273,1.5252,1.4612;-3.5319,1.3348,-.3535;-2.7267,1.8105,-.0497;-1.1823,2.559,.419;-1.2707,3.4994,.6202;.6632,2.1096,-1.5455;1.4761,2.1618,-1.0054;.5068,1.1547,-1.6177;2.8438,1.803,.2179;3.6994,2.2335,.3387;3.0327,.8785,-.0083;-2.536,-1.1565,-.9956;-2.9059,-.2664,-.7935;-1.6224,-.9884,-1.2725; 0.5820524 0.5162151 0.3622653 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= 1.71D-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 -936.558676250306 -936.558676250 1 9.335107785242e+02 -4.110461990106e+03 1.295036500216e+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. PT107.500S Fri May 5 10:53:02 2023 -24.65982 -24.65763 -24.65173 -19.16555 -19.14148 -19.13589 -19.13290 -19.13083 -19.12450 -19.12405 -19.12067 -6.87573 -1.21372 -1.17081 -1.16820 -1.06585 -1.03430 -1.02634 -1.02532 -1.01475 -1.01325 -1.00594 -0.99983 -0.59887 -0.58425 -0.55642 -0.54862 -0.54230 -0.54183 -0.53396 -0.53135 -0.53048 -0.52300 -0.51378 -0.50484 -0.44556 -0.43923 -0.43441 -0.42752 -0.42359 -0.41310 -0.40905 -0.40453 -0.40073 -0.39788 -0.38687 -0.38117 -0.37935 -0.37241 -0.34022 -0.33766 -0.33218 -0.33171 -0.32520 -0.32302 -0.31940 -0.00496 0.01871 0.02376 0.03371 0.05538 0.06455 0.07866 0.08830 0.08947 0.10610 0.11456 0.11583 0.12914 0.13233 0.14398 0.14616 0.14747 0.15477 0.16266 0.16995 0.17725 0.18293 0.18624 0.18970 0.19497 0.20227 0.20513 0.20909 0.21353 0.22309 0.22751 0.23539 0.24216 0.24465 0.25039 0.25212 0.25744 0.26487 0.26716 0.27332 0.27476 0.27747 0.28253 0.28316 0.28811 0.29454 0.30293 0.30644 0.31130 0.31626 0.32075 0.33909 0.35107 0.35375 0.37495 0.37684 0.38338 0.39592 0.40627 0.43159 0.43690 0.46024 0.46350 0.47270 0.49053 0.50429 0.50641 0.51585 0.51960 0.52976 0.53705 0.54524 0.54921 0.56824 0.57142 0.58237 0.58897 0.59176 0.60035 0.61821 0.62906 0.65772 0.66250 0.67563 0.68510 0.69407 0.70992 0.77014 0.93530 0.94895 0.95484 0.96784 0.97057 0.98312 0.99281 1.00307 1.01196 1.01328 1.01696 1.03752 1.03908 1.04805 1.05763 1.06408 1.07216 1.07629 1.08291 1.09746 1.10509 1.12586 1.14203 1.14768 1.17197 1.17384 1.22451 1.23998 1.25558 1.27303 1.28799 1.28937 1.29817 1.30560 1.31369 1.32394 1.33256 1.33288 1.34243 1.36376 1.37256 1.37536 1.38196 1.38949 1.40093 1.40403 1.41685 1.42860 1.43701 1.45547 1.45686 1.46736 1.48396 1.49387 1.51780 1.52657 1.55009 1.55097 1.57490 1.58281 1.58867 1.60993 1.61620 1.62567 1.65601 1.66825 1.67831 1.69294 1.72221 1.72795 1.75367 1.78275 1.78531 1.79923 1.82618 1.85421 1.87687 1.97984 2.01233 2.01769 2.02354 2.03764 2.03822 2.08491 2.10345 2.16844 2.17425 2.19597 2.22882 2.26313 2.28052 2.30061 2.32846 2.35341 2.37653 2.39220 2.39512 2.42497 2.46454 2.47400 2.52962 2.58740 2.61540 2.65523 2.68462 2.69417 2.71563 2.72493 2.73302 2.76157 2.78055 2.79277 2.82318 2.84165 2.87667 2.91541 3.07282 3.07937 3.08297 3.09707 3.10755 3.11374 3.12598 3.13285 3.14101 3.15052 3.16687 3.16913 3.17513 3.20331 3.23190 3.26423 3.30784 3.31109 3.31340 3.32240 3.34416 3.35122 3.37272 3.46206 3.59401 3.67459 3.69443 3.70261 3.71813 3.72312 3.74771 3.77357 3.79580 3.80455 3.81638 3.81899 3.83381 3.83730 3.87480 3.89051 3.89776 3.92066 3.92709 3.93096 3.93401 3.94338 3.94376 3.95139 3.97334 4.07992 4.23436 4.25122 4.38556 4.63965 4.65501 4.99214 4.99627 5.00277 5.01180 5.02931 5.05397 5.09970 5.10165 5.35272 5.38663 5.39006 5.43148 5.43393 5.44317 5.48770 5.55023 5.63159 5.64772 5.65896 5.66457 5.67503 5.69568 5.71387 5.78532 6.31621 6.32327 6.35018 6.39691 6.43056 6.44704 6.52965 6.63588 6.63904 14.54307 49.86823 49.89209 49.90241 49.91093 49.92386 49.92812 49.94862 49.97327 66.82945 66.84159 66.84811 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 0.958392 -0.439684 -0.390110 -0.418213 -0.899065 0.593063 0.578156 0.310456 0.416625 -0.752845 0.332206 -0.770437 0.404948 0.421683 0.376487 -0.726584 0.411916 -0.758922 0.337693 -0.656396 0.358311 0.305879 -0.695951 0.379315 0.323396 -0.730982 0.430980 0.299684 0.00000 1.5179 6.1512 4.8660 7.9887 -67.2915 -66.3564 -89.7465 11.3592 -7.9557 1.2341 7.1733 8.1084 -15.2817 11.3592 -7.9557 1.2341 78.8833 47.2935 -9.1237 -17.7978 53.8868 47.8589 4.2158 -13.8234 49.0888 -1.5840 -1415.8989 -1186.9085 -647.6807 152.3012 -133.4722 77.7981 8.8381 -15.0340 12.9955 -453.6660 -416.8035 -364.5064 38.1862 -41.6019 -22.1757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-218 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5586763 RMSD=2.413e-09 Dipole=1.9048575,2.4794693,0.3197278 Quadrupole=1.6434567,0.3488707,-1.9923274,2.9206514,-13.6395888,-2.4740591 PG=C01 [X(B1F3H16O8)] 0 0.5175775445 -1.7462487011 0.0697054145 0 -0.4185607439 -1.1631607224 -0.8349367154 0 0.040609669 -2.9823066394 0.494758712 0 1.7593544519 -1.8690544791 -0.5760273881 0 0.6967469639 -0.875002975 1.264697572 0 1.0996908799 0.0660073813 1.0888155088 0 -0.1416303077 -0.7820467321 1.8508722204 0 -3.0875117593 2.8335636003 0.9277979234 0 -0.0472862231 2.2621795087 -1.3118410969 0 -1.4298935964 -0.5742511485 2.6448167627 0 -1.6687930878 -1.3713495717 3.1353108138 0 1.7282671029 1.3973605272 0.8325997054 0 1.0293303651 1.9814936384 0.4637846096 0 -2.0873819173 -0.4988690919 1.9067091316 0 2.3167200199 1.2136026886 0.0706231228 0 -2.9214579638 2.4329924837 0.0654508941 0 -1.9763842595 2.6245704428 -0.1271465377 0 -0.2508016568 2.8135554247 -0.5167399651 0 -0.0209991715 3.7200724662 -0.7577739137 0 0.4233512193 1.0380604865 -2.4814257079 0 1.3755214913 0.9445614282 -2.2818676825 0 0.0308350472 0.2592943372 -2.056047299 0 3.0057666064 0.5118197527 -1.4749941464 0 3.9065475911 0.5830663277 -1.8147908988 0 2.8569563227 -0.4291830454 -1.2906992806 0 -2.9104152169 -0.3057723071 0.3968733419 0 -2.9382424568 0.6690733637 0.2595092814 0 -2.1894802832 -0.6159401713 -0.1719599962 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:.5176,-1.7462,.0697;-.4186,-1.1632,-.8349;.0406,-2.9823,.4948;1.7594,-1.8691,-.576;.6967,-.875,1.2647;1.0997,.066,1.0888;-.1416,-.782,1.8509;-3.0875,2.8336,.9278;-.0473,2.2622,-1.3118;-1.4299,-.5743,2.6448;-1.6688,-1.3714,3.1353;1.7283,1.3974,.8326;1.0293,1.9815,.4638;-2.0874,-.4989,1.9067;2.3167,1.2136,.0706;-2.9215,2.433,.0655;-1.9764,2.6246,-.1271;-.2508,2.8136,-.5167;-.021,3.7201,-.7578;.4234,1.0381,-2.4814;1.3755,.9446,-2.2819;.0308,.2593,-2.056;3.0058,.5118,-1.475;3.9065,.5831,-1.8148;2.857,-.4292,-1.2907;-2.9104,-.3058,.3969;-2.9382,.6691,.2595;-2.1895,-.6159,-.172; 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/ CONF58 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 56 945.3745826749 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) -0.0299624852 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426437 0.000000 1.391405 2.299613 0.000000 1.405013 2.304047 2.310843 0.000000 1.489690 2.394872 2.337531 2.346389 0.000000 2.159100 2.741672 3.281276 2.636536 1.038652 0.000000 2.129975 2.726813 2.591023 3.268818 1.027189 1.685469 0.000000 5.891322 5.119017 6.617931 6.918686 5.309198 5.021749 4.754253 0.000000 4.277293 3.478252 5.547627 4.568639 4.127233 3.449910 4.390782 3.819088 0.000000 3.434737 3.671279 3.547374 4.713985 2.552994 3.038070 1.527465 4.160415 5.060838 0.000000 3.784006 4.167648 3.534085 5.076804 3.056360 3.730770 2.080694 4.956528 5.967326 0.965931 0.000000 3.453991 3.734410 4.705721 3.557339 2.532662 1.494408 3.046836 5.026278 2.915326 4.140696 4.950581 0.000000 3.783286 3.697556 5.061407 4.054734 2.985238 2.016111 3.306405 4.229624 2.095408 4.163714 5.065420 0.982725 0.000000 3.422916 3.277632 3.562220 4.778993 2.881845 3.338483 1.967043 3.614365 4.705788 0.991351 1.563938 4.394152 4.236523 0.000000 3.463760 3.735077 4.792309 3.198685 2.900414 1.958277 3.632546 5.706553 2.932447 4.884671 5.653194 0.980129 1.549711 5.069505 0.000000 5.412305 4.472976 6.187375 6.389766 5.047022 4.776979 4.609951 0.965232 3.191704 4.233368 5.046407 4.825038 3.996405 3.561141 5.378238 0.000000 5.036135 4.156283 5.991002 5.860879 4.618428 4.181752 4.345563 1.546347 2.292651 4.267891 5.167748 4.018905 3.130027 3.728909 4.523349 0.983341 0.000000 4.661131 3.992952 5.890676 5.096183 4.204382 3.456972 4.306491 3.183397 0.988747 4.781520 5.732504 2.782632 1.814523 4.496475 3.081722 2.759743 1.779082 0.000000 5.554769 4.899998 6.818689 5.868648 5.071515 4.244765 5.204677 3.609785 1.559850 5.657192 6.617697 3.314244 2.370243 5.400822 3.526126 3.278252 2.328378 0.965753 0.000000 3.777503 2.874912 5.016724 3.723811 4.215210 3.761508 4.732948 5.212753 1.757241 5.684402 6.459880 3.579758 3.151435 5.284095 3.182548 4.429465 3.717307 2.732555 3.218946 0.000000 3.675109 3.123273 4.991186 3.312650 4.043473 3.494202 4.728897 5.812826 2.168283 5.869358 6.631525 3.166917 2.955281 5.623110 2.548029 5.117554 4.324410 3.041996 3.460721 0.977340 0.000000 2.962760 1.927809 4.124886 3.115784 3.571752 3.327157 4.046993 5.025364 2.138105 4.992660 5.700696 3.538467 3.211311 4.556873 3.264767 4.235771 3.652960 2.995503 3.696645 0.970305 1.526030 0.000000 3.698115 3.865391 4.988086 2.833769 3.841973 3.225677 4.758317 6.949241 3.522997 6.150404 6.830282 2.782297 3.134502 6.196577 1.831998 6.418401 5.576938 4.101399 4.468624 2.821117 1.869762 3.041646 0.000000 4.523511 4.766129 5.743812 3.486814 4.681029 4.071452 5.629242 7.842410 4.324949 7.050184 7.707637 3.523728 3.927580 7.137740 2.545567 7.319781 6.451726 4.893217 5.136508 3.575483 2.599025 3.896688 0.965373 0.000000 3.009660 3.387544 4.199775 1.946462 3.375694 2.999214 4.357236 7.134700 3.959609 5.821204 6.399973 3.019702 3.497112 5.888528 2.200863 6.589481 5.834419 4.557689 5.077692 3.081082 2.250386 3.007777 0.970358 1.549504 0.000000 3.732713 2.908919 3.985218 5.019675 3.753500 4.086313 3.163403 3.188836 4.208514 2.705046 3.190003 4.960634 4.556057 1.730397 5.453245 2.758767 3.119923 4.199814 5.088159 4.604833 5.206558 3.871314 6.258878 7.221667 6.010466 0.000000 4.220486 3.302074 4.718207 5.404408 4.075257 4.166094 3.529763 2.270222 3.655784 3.083936 3.747674 4.757641 4.183994 2.191192 5.286475 1.774641 2.213288 3.524728 4.342093 4.353067 5.014285 3.787498 6.193906 7.152711 6.098659 0.984869 0.000000 2.943495 1.968539 3.319263 4.162555 3.234410 3.587932 2.883250 3.730282 3.764558 2.917695 3.432171 4.517883 4.184683 2.084465 4.869488 3.144542 3.247819 3.954591 4.883287 3.859565 4.426750 3.040661 5.473603 6.426357 5.172328 0.969290 1.548570 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:1.1218,-1.428,-.3028;.3293,-.7318,-1.263;1.0719,-2.7935,-.5656;2.4386,-.9415,-.3599;.5967,-1.1941,1.0716;.6277,-.2136,1.4127;-.3388,-1.5835,1.2398;-4.0791,1.239,.4359;-.5619,2.5037,-.349;-1.7717,-2.077,1.4304;-1.805,-3.0415,1.4719;.7247,1.1909,1.9138;-.0124,1.696,1.5048;-2.1674,-1.8261,.5568;1.5273,1.5252,1.4612;-3.5319,1.3348,-.3535;-2.7267,1.8105,-.0497;-1.1823,2.559,.419;-1.2707,3.4994,.6202;.6632,2.1096,-1.5455;1.4761,2.1618,-1.0054;.5068,1.1547,-1.6177;2.8438,1.803,.2179;3.6994,2.2335,.3387;3.0327,.8785,-.0083;-2.536,-1.1565,-.9956;-2.9059,-.2664,-.7935;-1.6224,-.9884,-1.2725; 0.5820524 0.5162151 0.3622653 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= 1.71D-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 -936.558676250306 -936.558676250 1 9.335107785242e+02 -4.110461990106e+03 1.295036500216e+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 7.7547 159.88 0.0403 0.000 56 57 0.66075 56 58 -0.16527 56 59 0.11370 -936.273695158 2 Singlet-A 7.8138 158.67 0.0431 0.000 55 57 0.67436 55 59 0.11116 3 Singlet-A 7.9049 156.84 0.0375 0.000 54 57 0.64615 54 58 -0.11453 54 59 0.13139 4 Singlet-A 8.0603 153.82 0.0271 0.000 51 57 -0.11983 51 58 -0.12926 52 57 -0.27227 53 57 0.58129 53 59 0.13717 5 Singlet-A 8.1000 153.07 0.0766 0.000 52 57 0.62607 53 57 0.27555 6 Singlet-A 8.1812 151.55 0.1155 0.000 50 58 0.14176 51 57 0.62175 51 58 0.16489 52 58 0.11797 53 57 0.14410 7 Singlet-A 8.2888 149.58 0.0649 0.000 50 57 0.65076 51 58 0.15074 52 58 -0.12637 8 Singlet-A 8.5752 144.59 0.0167 0.000 54 58 -0.11232 56 57 0.20410 56 58 0.63542 56 59 -0.10866 9 Singlet-A 8.6518 143.31 0.0146 0.000 54 57 -0.17610 54 58 -0.21731 55 58 0.20470 56 57 -0.10079 56 59 0.55435 56 61 0.14363 10 Singlet-A 8.6589 143.19 0.0023 0.000 54 58 0.19480 55 58 0.63586 56 59 -0.13823 11 Singlet-A 8.7646 141.46 0.0175 0.000 54 57 0.11076 54 58 0.50093 54 59 -0.19212 55 59 0.24916 56 58 0.11258 56 59 0.29641 12 Singlet-A 8.8030 140.84 0.0271 0.000 54 58 -0.24622 55 57 -0.11023 55 58 0.11518 55 59 0.60202 56 58 -0.10062 13 Singlet-A 8.8368 140.30 0.0118 0.000 49 57 0.10611 50 57 0.10523 51 57 -0.10872 52 58 0.39041 54 58 0.12447 54 59 0.48442 56 58 0.10281 14 Singlet-A 8.8513 140.08 0.0011 0.000 51 57 -0.16564 52 58 0.48345 53 58 -0.17362 54 58 -0.14230 54 59 -0.36295 15 Singlet-A 8.9159 139.06 0.0106 0.000 50 57 -0.15248 51 57 -0.15814 51 58 0.41420 52 58 -0.14519 53 58 -0.41226 54 59 0.13718 16 Singlet-A 8.9419 138.66 0.0000 0.000 50 57 -0.11733 50 58 -0.18342 51 58 0.38796 52 58 0.14386 52 59 -0.15865 53 58 0.43591 17 Singlet-A 8.9739 138.16 0.0322 0.000 53 57 -0.18245 53 59 0.59803 53 61 0.16280 55 59 0.10399 56 60 -0.10120 18 Singlet-A 8.9896 137.92 0.0025 0.000 51 58 0.12107 53 58 0.10084 53 59 0.10491 54 60 -0.16283 56 60 0.63142 19 Singlet-A 9.0259 137.36 0.0045 0.000 50 58 0.43854 51 57 -0.11357 51 58 0.13801 51 59 -0.10509 52 58 -0.10705 52 59 0.38089 53 58 0.23191 56 60 -0.12511 20 Singlet-A 9.0487 137.02 0.0011 0.000 52 59 0.27215 54 60 0.14137 55 60 0.58897 PT5712.600S Fri May 5 11:04:58 2023 -24.65982 -24.65763 -24.65173 -19.16555 -19.14148 -19.13589 -19.13290 -19.13083 -19.12450 -19.12405 -19.12067 -6.87573 -1.21372 -1.17081 -1.16820 -1.06585 -1.03430 -1.02634 -1.02532 -1.01475 -1.01325 -1.00594 -0.99983 -0.59887 -0.58425 -0.55642 -0.54862 -0.54230 -0.54183 -0.53396 -0.53135 -0.53048 -0.52300 -0.51378 -0.50484 -0.44556 -0.43923 -0.43441 -0.42752 -0.42359 -0.41310 -0.40905 -0.40453 -0.40073 -0.39788 -0.38687 -0.38117 -0.37935 -0.37241 -0.34022 -0.33766 -0.33218 -0.33171 -0.32520 -0.32302 -0.31940 -0.00496 0.01871 0.02376 0.03371 0.05538 0.06455 0.07866 0.08830 0.08947 0.10610 0.11456 0.11583 0.12914 0.13233 0.14398 0.14616 0.14747 0.15477 0.16266 0.16995 0.17725 0.18293 0.18624 0.18970 0.19497 0.20227 0.20513 0.20909 0.21353 0.22309 0.22751 0.23539 0.24216 0.24465 0.25039 0.25212 0.25744 0.26487 0.26716 0.27332 0.27476 0.27747 0.28253 0.28316 0.28811 0.29454 0.30293 0.30644 0.31130 0.31626 0.32075 0.33909 0.35107 0.35375 0.37495 0.37684 0.38338 0.39592 0.40627 0.43159 0.43690 0.46024 0.46350 0.47270 0.49053 0.50429 0.50641 0.51585 0.51960 0.52976 0.53705 0.54524 0.54921 0.56824 0.57142 0.58237 0.58897 0.59176 0.60035 0.61821 0.62906 0.65772 0.66250 0.67563 0.68510 0.69407 0.70992 0.77014 0.93530 0.94895 0.95484 0.96784 0.97057 0.98312 0.99281 1.00307 1.01196 1.01328 1.01696 1.03752 1.03908 1.04805 1.05763 1.06408 1.07216 1.07629 1.08291 1.09746 1.10509 1.12586 1.14203 1.14768 1.17197 1.17384 1.22451 1.23998 1.25558 1.27303 1.28799 1.28937 1.29817 1.30560 1.31369 1.32394 1.33256 1.33288 1.34243 1.36376 1.37256 1.37536 1.38196 1.38949 1.40093 1.40403 1.41685 1.42860 1.43701 1.45547 1.45686 1.46736 1.48396 1.49387 1.51780 1.52657 1.55009 1.55097 1.57490 1.58281 1.58867 1.60993 1.61620 1.62567 1.65601 1.66825 1.67831 1.69294 1.72221 1.72795 1.75367 1.78275 1.78531 1.79923 1.82618 1.85421 1.87687 1.97984 2.01233 2.01769 2.02354 2.03764 2.03822 2.08491 2.10345 2.16844 2.17425 2.19597 2.22882 2.26313 2.28052 2.30061 2.32846 2.35341 2.37653 2.39220 2.39512 2.42497 2.46454 2.47400 2.52962 2.58740 2.61540 2.65523 2.68462 2.69417 2.71563 2.72493 2.73302 2.76157 2.78055 2.79277 2.82318 2.84165 2.87667 2.91541 3.07282 3.07937 3.08297 3.09707 3.10755 3.11374 3.12598 3.13285 3.14101 3.15052 3.16687 3.16913 3.17513 3.20331 3.23190 3.26423 3.30784 3.31109 3.31340 3.32240 3.34416 3.35122 3.37272 3.46206 3.59401 3.67459 3.69443 3.70261 3.71813 3.72312 3.74771 3.77357 3.79580 3.80455 3.81638 3.81899 3.83381 3.83730 3.87480 3.89051 3.89776 3.92066 3.92709 3.93096 3.93401 3.94338 3.94376 3.95139 3.97334 4.07992 4.23436 4.25122 4.38556 4.63965 4.65501 4.99214 4.99627 5.00277 5.01180 5.02931 5.05397 5.09970 5.10165 5.35272 5.38663 5.39006 5.43148 5.43393 5.44317 5.48770 5.55023 5.63159 5.64772 5.65896 5.66457 5.67503 5.69568 5.71387 5.78532 6.31621 6.32327 6.35018 6.39691 6.43056 6.44704 6.52965 6.63588 6.63904 14.54307 49.86823 49.89209 49.90241 49.91093 49.92386 49.92812 49.94862 49.97327 66.82945 66.84159 66.84811 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 0.958392 -0.439684 -0.390110 -0.418213 -0.899065 0.593063 0.578156 0.310456 0.416625 -0.752845 0.332206 -0.770437 0.404948 0.421683 0.376487 -0.726584 0.411916 -0.758922 0.337693 -0.656396 0.358311 0.305879 -0.695951 0.379315 0.323396 -0.730982 0.430980 0.299684 0.00000 1.5179 6.1512 4.8660 7.9887 -67.2915 -66.3564 -89.7465 11.3592 -7.9557 1.2341 7.1733 8.1084 -15.2817 11.3592 -7.9557 1.2341 78.8833 47.2935 -9.1237 -17.7978 53.8868 47.8589 4.2158 -13.8234 49.0888 -1.5840 -1415.8989 -1186.9085 -647.6807 152.3012 -133.4722 77.7981 8.8381 -15.0340 12.9955 -453.6660 -416.8035 -364.5064 38.1862 -41.6019 -22.1757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-218 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5586763 RMSD=2.413e-09 PG=C01 [X(B1F3H16O8)] 0 0.5175775445 -1.7462487011 0.0697054145 0 -0.4185607439 -1.1631607224 -0.8349367154 0 0.040609669 -2.9823066394 0.494758712 0 1.7593544519 -1.8690544791 -0.5760273881 0 0.6967469639 -0.875002975 1.264697572 0 1.0996908799 0.0660073813 1.0888155088 0 -0.1416303077 -0.7820467321 1.8508722204 0 -3.0875117593 2.8335636003 0.9277979234 0 -0.0472862231 2.2621795087 -1.3118410969 0 -1.4298935964 -0.5742511485 2.6448167627 0 -1.6687930878 -1.3713495717 3.1353108138 0 1.7282671029 1.3973605272 0.8325997054 0 1.0293303651 1.9814936384 0.4637846096 0 -2.0873819173 -0.4988690919 1.9067091316 0 2.3167200199 1.2136026886 0.0706231228 0 -2.9214579638 2.4329924837 0.0654508941 0 -1.9763842595 2.6245704428 -0.1271465377 0 -0.2508016568 2.8135554247 -0.5167399651 0 -0.0209991715 3.7200724662 -0.7577739137 0 0.4233512193 1.0380604865 -2.4814257079 0 1.3755214913 0.9445614282 -2.2818676825 0 0.0308350472 0.2592943372 -2.056047299 0 3.0057666064 0.5118197527 -1.4749941464 0 3.9065475911 0.5830663277 -1.8147908988 0 2.8569563227 -0.4291830454 -1.2906992806 0 -2.9104152169 -0.3057723071 0.3968733419 0 -2.9382424568 0.6690733637 0.2595092814 0 -2.1894802832 -0.6159401713 -0.1719599962 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:.5176,-1.7462,.0697;-.4186,-1.1632,-.8349;.0406,-2.9823,.4948;1.7594,-1.8691,-.576;.6967,-.875,1.2647;1.0997,.066,1.0888;-.1416,-.782,1.8509;-3.0875,2.8336,.9278;-.0473,2.2622,-1.3118;-1.4299,-.5743,2.6448;-1.6688,-1.3714,3.1353;1.7283,1.3974,.8326;1.0293,1.9815,.4638;-2.0874,-.4989,1.9067;2.3167,1.2136,.0706;-2.9215,2.433,.0655;-1.9764,2.6246,-.1271;-.2508,2.8136,-.5167;-.021,3.7201,-.7578;.4234,1.0381,-2.4814;1.3755,.9446,-2.2819;.0308,.2593,-2.056;3.0058,.5118,-1.475;3.9065,.5831,-1.8148;2.857,-.4292,-1.2907;-2.9104,-.3058,.3969;-2.9382,.6691,.2595;-2.1895,-.6159,-.172; 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/ CONF58 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 56 945.3745826749 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) -0.0299624852 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.426437 0.000000 1.391405 2.299613 0.000000 1.405013 2.304047 2.310843 0.000000 1.489690 2.394872 2.337531 2.346389 0.000000 2.159100 2.741672 3.281276 2.636536 1.038652 0.000000 2.129975 2.726813 2.591023 3.268818 1.027189 1.685469 0.000000 5.891322 5.119017 6.617931 6.918686 5.309198 5.021749 4.754253 0.000000 4.277293 3.478252 5.547627 4.568639 4.127233 3.449910 4.390782 3.819088 0.000000 3.434737 3.671279 3.547374 4.713985 2.552994 3.038070 1.527465 4.160415 5.060838 0.000000 3.784006 4.167648 3.534085 5.076804 3.056360 3.730770 2.080694 4.956528 5.967326 0.965931 0.000000 3.453991 3.734410 4.705721 3.557339 2.532662 1.494408 3.046836 5.026278 2.915326 4.140696 4.950581 0.000000 3.783286 3.697556 5.061407 4.054734 2.985238 2.016111 3.306405 4.229624 2.095408 4.163714 5.065420 0.982725 0.000000 3.422916 3.277632 3.562220 4.778993 2.881845 3.338483 1.967043 3.614365 4.705788 0.991351 1.563938 4.394152 4.236523 0.000000 3.463760 3.735077 4.792309 3.198685 2.900414 1.958277 3.632546 5.706553 2.932447 4.884671 5.653194 0.980129 1.549711 5.069505 0.000000 5.412305 4.472976 6.187375 6.389766 5.047022 4.776979 4.609951 0.965232 3.191704 4.233368 5.046407 4.825038 3.996405 3.561141 5.378238 0.000000 5.036135 4.156283 5.991002 5.860879 4.618428 4.181752 4.345563 1.546347 2.292651 4.267891 5.167748 4.018905 3.130027 3.728909 4.523349 0.983341 0.000000 4.661131 3.992952 5.890676 5.096183 4.204382 3.456972 4.306491 3.183397 0.988747 4.781520 5.732504 2.782632 1.814523 4.496475 3.081722 2.759743 1.779082 0.000000 5.554769 4.899998 6.818689 5.868648 5.071515 4.244765 5.204677 3.609785 1.559850 5.657192 6.617697 3.314244 2.370243 5.400822 3.526126 3.278252 2.328378 0.965753 0.000000 3.777503 2.874912 5.016724 3.723811 4.215210 3.761508 4.732948 5.212753 1.757241 5.684402 6.459880 3.579758 3.151435 5.284095 3.182548 4.429465 3.717307 2.732555 3.218946 0.000000 3.675109 3.123273 4.991186 3.312650 4.043473 3.494202 4.728897 5.812826 2.168283 5.869358 6.631525 3.166917 2.955281 5.623110 2.548029 5.117554 4.324410 3.041996 3.460721 0.977340 0.000000 2.962760 1.927809 4.124886 3.115784 3.571752 3.327157 4.046993 5.025364 2.138105 4.992660 5.700696 3.538467 3.211311 4.556873 3.264767 4.235771 3.652960 2.995503 3.696645 0.970305 1.526030 0.000000 3.698115 3.865391 4.988086 2.833769 3.841973 3.225677 4.758317 6.949241 3.522997 6.150404 6.830282 2.782297 3.134502 6.196577 1.831998 6.418401 5.576938 4.101399 4.468624 2.821117 1.869762 3.041646 0.000000 4.523511 4.766129 5.743812 3.486814 4.681029 4.071452 5.629242 7.842410 4.324949 7.050184 7.707637 3.523728 3.927580 7.137740 2.545567 7.319781 6.451726 4.893217 5.136508 3.575483 2.599025 3.896688 0.965373 0.000000 3.009660 3.387544 4.199775 1.946462 3.375694 2.999214 4.357236 7.134700 3.959609 5.821204 6.399973 3.019702 3.497112 5.888528 2.200863 6.589481 5.834419 4.557689 5.077692 3.081082 2.250386 3.007777 0.970358 1.549504 0.000000 3.732713 2.908919 3.985218 5.019675 3.753500 4.086313 3.163403 3.188836 4.208514 2.705046 3.190003 4.960634 4.556057 1.730397 5.453245 2.758767 3.119923 4.199814 5.088159 4.604833 5.206558 3.871314 6.258878 7.221667 6.010466 0.000000 4.220486 3.302074 4.718207 5.404408 4.075257 4.166094 3.529763 2.270222 3.655784 3.083936 3.747674 4.757641 4.183994 2.191192 5.286475 1.774641 2.213288 3.524728 4.342093 4.353067 5.014285 3.787498 6.193906 7.152711 6.098659 0.984869 0.000000 2.943495 1.968539 3.319263 4.162555 3.234410 3.587932 2.883250 3.730282 3.764558 2.917695 3.432171 4.517883 4.184683 2.084465 4.869488 3.144542 3.247819 3.954591 4.883287 3.859565 4.426750 3.040661 5.473603 6.426357 5.172328 0.969290 1.548570 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:1.1218,-1.428,-.3028;.3293,-.7318,-1.263;1.0719,-2.7935,-.5656;2.4386,-.9415,-.3599;.5967,-1.1941,1.0716;.6277,-.2136,1.4127;-.3388,-1.5835,1.2398;-4.0791,1.239,.4359;-.5619,2.5037,-.349;-1.7717,-2.077,1.4304;-1.805,-3.0415,1.4719;.7247,1.1909,1.9138;-.0124,1.696,1.5048;-2.1674,-1.8261,.5568;1.5273,1.5252,1.4612;-3.5319,1.3348,-.3535;-2.7267,1.8105,-.0497;-1.1823,2.559,.419;-1.2707,3.4994,.6202;.6632,2.1096,-1.5455;1.4761,2.1618,-1.0054;.5068,1.1547,-1.6177;2.8438,1.803,.2179;3.6994,2.2335,.3387;3.0327,.8785,-.0083;-2.536,-1.1565,-.9956;-2.9059,-.2664,-.7935;-1.6224,-.9884,-1.2725; 0.5820524 0.5162151 0.3622653 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= 3.95D-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= 674 670 673 674 674 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564829534802 -936.602322666351 -0.037493131549 -936.602491996558 -0.000169330207 -936.602647031885 -0.000155035327 -936.602656808206 -0.000009776321 -936.602657691245 -0.000000883040 -936.602657725010 -0.000000033765 -936.602657735965 -0.000000010955 -936.602657736013 -0.000000000048 -936.602657736108 -0.000000000095 -936.602657736 10 9.333911692264e+02 -4.110763605657e+03 1.295413743578e+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. PT2609.300S Fri May 5 11:10:26 2023 -24.65776 -24.65555 -24.64966 -19.16329 -19.14118 -19.13544 -19.13251 -19.13054 -19.12434 -19.12390 -19.12045 -6.86517 -1.20979 -1.16770 -1.16489 -1.06347 -1.03326 -1.02520 -1.02422 -1.01356 -1.01206 -1.00480 -0.99866 -0.59533 -0.58189 -0.55501 -0.54598 -0.54107 -0.54036 -0.53279 -0.53012 -0.52937 -0.52117 -0.51099 -0.50204 -0.44489 -0.43874 -0.43329 -0.42626 -0.42343 -0.41262 -0.40855 -0.40412 -0.39999 -0.39754 -0.38665 -0.38075 -0.37906 -0.37194 -0.34012 -0.33784 -0.33214 -0.33181 -0.32538 -0.32315 -0.31967 -0.00553 0.01781 0.02309 0.03281 0.05390 0.06312 0.07636 0.08664 0.08685 0.10342 0.11244 0.11488 0.12737 0.13060 0.14146 0.14371 0.14527 0.15142 0.16049 0.16714 0.17472 0.17843 0.18328 0.18696 0.19055 0.19459 0.19989 0.20371 0.21034 0.21704 0.22279 0.23021 0.23682 0.23870 0.24431 0.24767 0.25158 0.25559 0.25818 0.26650 0.27114 0.27222 0.27454 0.27931 0.28439 0.28828 0.29357 0.29675 0.30003 0.30263 0.31358 0.32282 0.33805 0.34511 0.35622 0.36991 0.37361 0.38447 0.38685 0.41083 0.41700 0.42157 0.42951 0.44570 0.44764 0.45389 0.46755 0.48193 0.49313 0.49774 0.50155 0.50697 0.51890 0.52570 0.53319 0.54100 0.54991 0.55763 0.55922 0.57188 0.57503 0.58756 0.59313 0.59889 0.60341 0.62150 0.62562 0.62959 0.64568 0.64740 0.65209 0.66428 0.67069 0.68515 0.69483 0.69797 0.70404 0.72859 0.74414 0.75036 0.76214 0.76349 0.77800 0.78561 0.80720 0.81188 0.81712 0.82573 0.83360 0.84231 0.84899 0.85993 0.86802 0.87451 0.87845 0.88920 0.89514 0.90345 0.91182 0.92117 0.93188 0.93616 0.94827 0.95859 0.97114 0.97797 0.98237 0.99249 1.00142 1.00970 1.01493 1.01722 1.02443 1.02774 1.04303 1.04603 1.05631 1.06496 1.07196 1.07277 1.08387 1.08938 1.10381 1.11001 1.11338 1.12045 1.12970 1.13749 1.14151 1.15495 1.16710 1.17527 1.18150 1.19140 1.20353 1.21131 1.21582 1.21962 1.22387 1.23631 1.24434 1.25375 1.26326 1.27326 1.28089 1.29858 1.30203 1.31182 1.31295 1.32100 1.33052 1.33925 1.34614 1.35348 1.36162 1.36632 1.37482 1.39159 1.39795 1.40083 1.40741 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3.62688 3.62779 3.69392 3.71149 3.78626 3.79915 3.80838 3.86024 3.87670 3.91869 3.93042 3.97026 4.02170 4.03529 4.03788 4.05150 4.06612 4.09304 4.11690 4.12515 4.15872 4.16521 4.17542 4.18739 4.20112 4.21848 4.25181 4.27800 4.29856 4.32781 4.33150 4.34676 4.36240 4.37697 4.38832 4.39516 4.42436 4.60986 4.62924 4.63218 4.65330 4.65466 4.66695 4.67594 4.69743 4.70370 4.71131 4.72442 4.72679 4.73780 4.75810 4.76937 4.78252 4.79440 4.82288 4.83471 4.84417 4.85407 4.87235 4.87881 4.90551 4.91018 4.92436 4.95143 4.97398 4.98970 5.01059 5.02441 5.03844 5.04441 5.05463 5.06459 5.08979 5.10302 5.12874 5.14698 5.15556 5.16883 5.18550 5.19224 5.20189 5.22484 5.23489 5.25093 5.25488 5.27150 5.28725 5.29146 5.30783 5.31982 5.32098 5.33281 5.33910 5.35027 5.36580 5.37806 5.38174 5.39680 5.40151 5.41434 5.41977 5.43442 5.45663 5.45781 5.46545 5.47481 5.48726 5.49156 5.51299 5.53903 5.56151 5.57055 5.58780 5.58904 5.59747 5.60513 5.61449 5.62546 5.66101 5.67058 5.68274 5.69839 5.71768 5.72330 5.73245 5.74989 5.76804 5.78909 5.79927 5.81101 5.82452 5.89105 5.90188 5.90488 5.93839 5.98928 6.09657 6.43399 6.46598 6.49218 6.50855 6.55995 6.59707 6.63839 6.64205 6.64531 6.65695 6.66750 6.70335 6.74171 6.74486 6.76325 6.78988 6.85862 6.89766 6.91362 6.93921 6.94318 6.94991 6.96467 6.98874 6.99333 7.00337 7.00666 7.03473 7.03702 7.04610 7.06968 7.08912 7.09179 7.12086 7.13721 7.14984 7.18121 7.22282 7.34747 7.36680 7.39602 7.44074 7.45774 7.64819 8.04720 8.05423 14.35215 14.37355 14.37964 14.38918 14.39039 14.39546 14.39717 14.40110 14.41472 14.42159 14.42621 14.43095 14.43741 14.44318 14.45050 14.45357 14.46105 14.47148 14.47384 14.48493 14.49225 14.50251 14.51815 14.59799 14.66910 14.67379 14.68438 14.68823 14.69762 14.70266 14.70727 14.77661 14.93548 15.04052 15.04932 15.06059 15.06876 15.07911 15.08446 15.09628 16.00354 19.32513 19.34647 19.35874 19.36683 19.37623 19.39150 19.40560 19.40922 19.44562 19.48301 19.50750 19.56898 19.60278 19.62428 19.64039 50.00692 50.02149 50.03650 50.04542 50.05283 50.05899 50.08075 50.12084 66.98369 67.06368 67.07717 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 1.274696 -0.472704 -0.482858 -0.449134 -1.202897 0.741258 0.657127 0.291819 0.487772 -0.814624 0.296198 -0.841843 0.429407 0.503690 0.375328 -0.794051 0.493634 -0.790132 0.294899 -0.735848 0.366857 0.339657 -0.661562 0.340051 0.357270 -0.833268 0.486307 0.342950 -0.00000 1.3259 6.1107 4.8335 7.9032 -66.7060 -65.8647 -88.5128 11.3994 -7.5234 1.0596 6.9885 7.8298 -14.8183 11.3994 -7.5234 1.0596 74.8826 47.4212 -8.1606 -17.3737 52.7583 46.2378 3.4849 -13.3022 47.7421 -1.4229 -1407.1233 -1183.7950 -639.3490 151.2229 -125.8776 79.2708 6.8833 -14.5189 11.8277 -450.7559 -412.7485 -360.0550 37.7059 -40.0272 -21.2475 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-218 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF58water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6026577 RMSD=2.323e-09 Dipole=1.8296361,2.4913034,0.3377267 Quadrupole=1.813682,0.0349257,-1.8486078,2.9789916,-13.2769917,-2.5215515 PG=C01 [X(B1F3H16O8)] 0 0.5175775445 -1.7462487011 0.0697054145 0 -0.4185607439 -1.1631607224 -0.8349367154 0 0.040609669 -2.9823066394 0.494758712 0 1.7593544519 -1.8690544791 -0.5760273881 0 0.6967469639 -0.875002975 1.264697572 0 1.0996908799 0.0660073813 1.0888155088 0 -0.1416303077 -0.7820467321 1.8508722204 0 -3.0875117593 2.8335636003 0.9277979234 0 -0.0472862231 2.2621795087 -1.3118410969 0 -1.4298935964 -0.5742511485 2.6448167627 0 -1.6687930878 -1.3713495717 3.1353108138 0 1.7282671029 1.3973605272 0.8325997054 0 1.0293303651 1.9814936384 0.4637846096 0 -2.0873819173 -0.4988690919 1.9067091316 0 2.3167200199 1.2136026886 0.0706231228 0 -2.9214579638 2.4329924837 0.0654508941 0 -1.9763842595 2.6245704428 -0.1271465377 0 -0.2508016568 2.8135554247 -0.5167399651 0 -0.0209991715 3.7200724662 -0.7577739137 0 0.4233512193 1.0380604865 -2.4814257079 0 1.3755214913 0.9445614282 -2.2818676825 0 0.0308350472 0.2592943372 -2.056047299 0 3.0057666064 0.5118197527 -1.4749941464 0 3.9065475911 0.5830663277 -1.8147908988 0 2.8569563227 -0.4291830454 -1.2906992806 0 -2.9104152169 -0.3057723071 0.3968733419 0 -2.9382424568 0.6690733637 0.2595092814 0 -2.1894802832 -0.6159401713 -0.1719599962