Gaussian 16 GINC-CIBELES2-120 LAMSABHI Optimization 8h2O-BF3/ CONF27 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:.5237,-1.6324,-.7684;-.4989,-2.3048,-1.4242;1.6494,-2.4363,-.6378;.8649,-.4739,-1.4708;.0443,-1.2971,.6159;.6377,-.5823,1.1494;-.9253,-1.0043,.6998;.0834,1.7327,-1.9294;-2.3449,-.2313,-2.2246;-2.3651,-.457,.8877;-2.9692,-1.0928,1.2872;1.3776,.3904,1.8092;.9761,1.239,1.5077;-2.3318,.3309,1.5;2.2718,.3408,1.3958;-.6518,2.258,-1.598;-1.4192,1.6415,-1.6347;-2.7139,.4758,-1.6856;-2.6846,.1205,-.7755;.0001,2.5567,.9623;-.2419,2.4746,.0021;.3437,3.4482,1.0799;3.7567,.0509,.5593;3.5385,.2948,-.3467;3.7915,-.9118,.5357;-2.1378,1.6909,2.4008;-1.7578,1.3884,3.2324;-1.3835,2.1034,1.9248; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084076/Gau-19334.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084076/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF27 #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/ CONF27 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 10 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 19 13 15 20 26 23 17 21 18 19 21 22 28 24 25 27 28 1.3885 1.3894 1.3971 1.5029 1.0713 1.0162 1.3889 1.5518 0.9624 0.9626 0.9638 0.9983 1.7893 0.986 0.9864 1.7281 1.6428 1.7288 0.9851 1.6659 1.7429 0.9774 0.9937 0.9626 1.7454 0.9633 0.9637 0.9631 0.9827 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 7 11 11 14 6 6 13 8 8 17 9 9 17 13 13 13 21 21 22 15 15 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 19 14 19 19 13 15 15 17 21 21 17 19 19 21 22 28 22 28 28 24 25 25 27 28 28 111.1566 110.1207 107.9443 109.218 107.5172 110.8532 115.5174 116.4035 107.1661 113.52 108.762 99.6112 106.7018 119.0949 108.7439 103.9154 104.3936 106.5185 103.9284 102.3438 107.9867 102.8796 104.0541 101.1679 112.3105 117.7779 94.3385 106.351 108.5616 117.1314 102.5962 102.1476 103.7731 105.0713 99.9356 104.3148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 12 10 12 16 10 16 20 5 5 12 10 12 16 10 16 20 6 7 13 14 15 17 19 21 28 6 7 13 14 15 17 19 21 28 12 10 20 26 23 18 18 20 26 12 10 20 26 23 18 18 20 26 8 8 2 6 1 1 1 1 2 8 8 2 6 1 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.6609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.5075 172.518 175.4992 172.3099 176.7596 173.423 177.3841 170.1153 178.8518 184.3292 172.1295 175.1664 182.7388 180.2996 186.1169 180.8522 178.0907 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 11 11 14 14 7 7 11 11 19 19 6 6 6 15 15 15 6 6 13 13 8 8 21 21 8 8 8 17 17 17 13 13 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 19 11 14 19 13 15 13 15 9 17 9 17 9 17 27 28 27 28 27 28 21 22 28 21 22 28 24 25 24 25 9 19 9 19 13 22 28 13 22 28 14 27 14 27 14 27 -166.1352 -39.1128 73.8624 -159.1151 -45.4517 81.5708 107.3103 -134.6334 -21.3388 -122.8323 -4.7761 108.5185 86.474 -24.6822 -44.0404 -155.1966 42.7098 -62.033 -80.814 174.4432 155.1286 50.3858 -61.0003 46.2527 62.5622 169.8153 -166.5 -59.2469 -40.9343 -167.1326 69.5732 68.1666 -58.0317 178.6741 64.0455 -42.3413 -44.2252 -150.6119 -13.4119 93.6086 -120.7085 -13.688 -27.3207 103.1273 -129.3545 81.5226 -148.0294 -20.5112 -66.7407 39.8677 47.3311 153.9394 169.0037 -84.3879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 560 372 941.6535547300 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= 1.59D-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 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00192 0.00255 0.00290 0.00354 0.00430 0.00464 0.00576 0.00864 0.01013 0.01086 0.01289 0.01388 0.01700 0.01746 0.02226 0.02492 0.02597 0.03401 0.03648 0.03848 0.04017 0.04479 0.04551 0.04726 0.04946 0.05289 0.05337 0.05741 0.06014 0.06109 0.06206 0.06446 0.06780 0.06981 0.07090 0.07179 0.07374 0.07831 0.08039 0.08139 0.08337 0.08861 0.09334 0.09561 0.09813 0.10672 0.11119 0.11574 0.12019 0.12859 0.13026 0.14084 0.18814 0.23785 0.25161 0.26270 0.31810 0.33547 0.38939 0.42675 0.44771 0.45400 0.46658 0.47372 0.48668 0.48886 0.49639 0.50447 0.51607 0.52534 0.54712 0.54843 0.54909 0.55034 0.55270 0.55751 0.60590 -9.71297817e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.63241 2.66541 2.67223 2.81976 1.97618 1.91880 2.77499 2.95988 1.83319 1.82519 1.82564 1.87869 3.39627 1.85905 1.85746 3.35394 3.21354 3.42304 1.85684 3.24991 3.43434 1.85258 1.87231 1.82362 3.34891 1.82484 1.83445 1.82454 1.85923 1.94627 1.92439 1.88948 1.89099 1.87579 1.93675 2.01773 2.03108 1.90034 1.98824 1.84348 1.74628 1.86426 2.08508 1.92266 1.83486 1.77586 1.87200 1.78933 1.75014 1.93071 1.79173 1.82468 1.71064 1.84073 2.13704 1.61855 1.86239 1.87902 2.09835 1.94361 1.69442 1.83048 1.91140 1.79574 1.83445 3.13574 3.12548 2.97466 3.04304 2.89333 2.93613 3.06919 2.99665 3.01252 3.17495 3.23339 2.94493 3.04865 3.31787 3.17761 3.26829 3.14467 3.16814 -3.01355 -0.75063 1.16515 -2.85511 -0.89950 1.36342 1.82149 -2.43540 -0.44526 -2.16140 -0.13511 1.85504 1.57095 -0.37563 -0.75494 -2.70153 0.83750 -0.97709 -1.34885 3.11975 2.75163 0.93704 -1.13674 0.79048 0.99454 2.92177 -2.96740 -1.04017 -0.74658 -2.91874 1.13538 1.11280 -1.05936 2.99476 1.83750 -0.03506 -0.04042 -1.91298 -0.60271 1.24616 -2.40156 -0.55268 -0.10868 2.18144 -1.78502 1.74749 -2.24557 0.07115 -1.18059 0.79807 0.67968 2.65833 2.81366 -1.49087 0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 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 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00012 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00008 -0.00013 0.00000 -0.00001 0.00002 0.00003 -0.00011 0.00002 0.00007 -0.00008 -0.00010 -0.00061 -0.00003 -0.00020 0.00013 0.00000 0.00004 0.00002 -0.00013 0.00003 0.00001 0.00000 0.00003 -0.00004 -0.00006 0.00001 0.00003 0.00003 0.00003 0.00004 0.00008 0.00004 0.00000 0.00004 -0.00011 -0.00008 -0.00010 0.00027 0.00003 0.00003 -0.00014 -0.00000 -0.00004 0.00006 -0.00010 0.00005 0.00005 0.00004 0.00001 -0.00005 -0.00004 0.00006 -0.00001 0.00016 0.00016 -0.00013 0.00000 -0.00006 -0.00004 -0.00004 0.00010 -0.00012 -0.00010 0.00015 -0.00023 0.00014 0.00013 0.00008 0.00003 0.00017 -0.00023 -0.00012 -0.00004 -0.00002 0.00015 0.00011 -0.00014 -0.00020 -0.00001 -0.00017 0.00001 -0.00025 -0.00007 -0.00008 -0.00019 0.00008 0.00011 -0.00000 0.00027 -0.00005 0.00010 -0.00022 -0.00008 -0.00021 -0.00012 -0.00010 -0.00002 -0.00013 -0.00004 0.00024 0.00015 0.00024 0.00015 0.00031 0.00021 0.00010 0.00005 0.00013 0.00009 0.00004 0.00013 -0.00040 -0.00036 -0.00047 -0.00043 -0.00013 -0.00011 -0.00003 -0.00000 0.00015 0.00021 0.00015 0.00016 0.00022 0.00016 -0.00023 -0.00027 -0.00020 -0.00023 -0.00017 -0.00020 0.00003 -0.00005 0.00003 -0.00005 0.00002 0.00000 -0.00004 -0.00004 0.00001 0.00001 -0.00000 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-0.00002 0.00006 0.00013 0.00018 0.00008 0.00013 0.00016 0.00021 0.00016 -0.00004 0.00005 -0.00005 0.00003 0.00001 -0.00012 -0.00016 0.00002 -0.00000 0.00001 0.00003 -0.00017 0.00002 0.00008 -0.00005 -0.00009 -0.00092 -0.00002 -0.00024 0.00029 0.00001 0.00005 0.00001 -0.00027 0.00002 0.00001 0.00001 0.00004 -0.00000 -0.00007 0.00000 -0.00002 0.00007 0.00002 -0.00003 0.00012 0.00009 -0.00004 0.00012 -0.00030 -0.00002 -0.00019 0.00048 -0.00003 0.00006 -0.00003 -0.00003 -0.00000 0.00007 -0.00015 0.00006 0.00008 -0.00002 0.00001 -0.00009 -0.00002 0.00019 -0.00005 -0.00029 0.00019 -0.00002 0.00004 -0.00011 -0.00004 -0.00019 -0.00003 -0.00004 -0.00007 0.00029 -0.00047 0.00041 0.00017 0.00013 0.00002 0.00017 0.00014 -0.00029 -0.00006 -0.00023 0.00005 0.00001 -0.00003 -0.00032 -0.00009 -0.00036 -0.00013 -0.00039 -0.00016 -0.00024 -0.00023 0.00021 -0.00013 -0.00012 0.00032 0.00024 0.00029 0.00009 0.00013 -0.00041 -0.00034 -0.00006 0.00001 -0.00022 -0.00016 0.00023 0.00013 0.00031 0.00021 0.00043 0.00033 -0.00015 -0.00007 0.00003 -0.00012 -0.00005 0.00005 -0.00027 -0.00032 -0.00036 -0.00042 -0.00011 -0.00009 0.00004 0.00005 0.00018 0.00019 0.00021 0.00020 0.00020 0.00022 -0.00011 -0.00009 -0.00012 -0.00011 -0.00000 0.00001 2.63256 2.66537 2.67228 2.81972 1.97621 1.91880 2.77487 2.95972 1.83321 1.82519 1.82565 1.87872 3.39611 1.85907 1.85754 3.35389 3.21345 3.42213 1.85682 3.24967 3.43463 1.85259 1.87236 1.82364 3.34864 1.82486 1.83446 1.82455 1.85928 1.94627 1.92433 1.88949 1.89098 1.87585 1.93677 2.01770 2.03120 1.90043 1.98820 1.84360 1.74598 1.86424 2.08489 1.92314 1.83483 1.77593 1.87197 1.78931 1.75014 1.93078 1.79159 1.82474 1.71072 1.84072 2.13705 1.61845 1.86237 1.87921 2.09830 1.94332 1.69462 1.83047 1.91144 1.79562 1.83441 3.13555 3.12545 2.97463 3.04297 2.89362 2.93565 3.06960 2.99682 3.01265 3.17497 3.23356 2.94507 3.04836 3.31781 3.17738 3.26833 3.14467 3.16811 -3.01387 -0.75073 1.16479 -2.85524 -0.89989 1.36326 1.82125 -2.43564 -0.44505 -2.16153 -0.13523 1.85536 1.57120 -0.37535 -0.75485 -2.70140 0.83709 -0.97743 -1.34891 3.11975 2.75140 0.93688 -1.13651 0.79061 0.99485 2.92198 -2.96697 -1.03984 -0.74673 -2.91882 1.13541 1.11267 -1.05941 2.99481 1.83723 -0.03538 -0.04078 -1.91340 -0.60281 1.24608 -2.40152 -0.55263 -0.10850 2.18164 -1.78481 1.74768 -2.24537 0.07137 -1.18069 0.79797 0.67956 2.65823 2.81366 -1.49086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001263 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.777370e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 10 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 19 13 15 20 26 23 17 21 18 19 21 22 28 24 25 27 28 1.393 1.4105 1.4141 1.4922 1.0457 1.0154 1.4685 1.5663 0.9701 0.9659 0.9661 0.9942 1.7972 0.9838 0.9829 1.7748 1.7005 1.8114 0.9826 1.7198 1.8174 0.9803 0.9908 0.965 1.7722 0.9657 0.9707 0.9655 0.9839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 7 11 11 14 6 6 13 8 8 17 9 9 17 13 13 13 21 21 22 15 15 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 19 14 19 19 13 15 15 17 21 21 17 19 19 21 22 28 22 28 28 24 25 25 27 28 28 111.5131 110.2595 108.2594 108.346 107.4748 110.9676 115.6076 116.3722 108.8815 113.9177 105.6236 100.0545 106.8142 119.4663 110.1601 105.1295 101.7493 107.2576 102.5212 100.2756 110.6216 102.6588 104.5463 98.0124 105.4663 122.4431 92.7359 106.7068 107.6598 120.2266 111.3607 97.0834 104.879 109.5149 102.8881 105.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 12 10 12 16 10 16 20 5 5 12 10 12 16 10 16 6 7 13 14 15 17 19 21 28 6 7 13 14 15 17 19 21 12 10 20 26 23 18 18 20 26 12 10 20 26 23 18 18 20 8 8 2 6 1 1 1 1 2 8 8 2 6 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.6644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.077 170.4356 174.3533 165.7756 168.2278 175.8514 171.6957 172.6046 181.9113 185.2596 168.7321 174.675 190.1002 182.0636 187.259 180.1762 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 11 11 14 14 7 7 11 11 19 19 6 6 6 15 15 15 6 6 13 13 8 8 21 21 8 8 8 17 17 17 13 13 21 21 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 6 7 6 7 6 7 11 14 19 11 14 19 13 15 13 15 9 17 9 17 9 17 27 28 27 28 27 28 21 22 28 21 22 28 24 25 24 25 9 19 9 19 13 22 28 13 22 28 14 27 14 27 14 -172.664 -43.0081 66.7582 -163.586 -51.5377 78.1182 104.3638 -139.5384 -25.5115 -123.839 -7.7412 106.2857 90.009 -21.5221 -43.2549 -154.7861 47.9851 -55.9833 -77.2831 178.7484 157.6566 53.6882 -65.1306 45.2913 56.9829 167.4048 -170.0193 -59.5974 -42.776 -167.2317 65.0524 63.7587 -60.6971 171.5871 105.2809 -2.0087 -2.316 -109.6056 -34.5326 71.4 -137.5991 -31.6665 -6.2268 124.9876 -102.274 100.1237 -128.6619 4.0765 -67.6426 45.7258 38.9429 152.3113 161.2109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0294939052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.5237,-1.6324,-.7684;-.4989,-2.3048,-1.4242;1.6494,-2.4363,-.6378;.8649,-.4739,-1.4707;.0443,-1.2971,.6159;.6377,-.5823,1.1494;-.9252,-1.0043,.6998;.0834,1.7327,-1.9294;-2.3449,-.2313,-2.2246;-2.3651,-.4569,.8877;-2.9692,-1.0928,1.2872;1.3776,.3904,1.8092;.9761,1.239,1.5077;-2.3318,.3309,1.5;2.2718,.3408,1.3958;-.6518,2.258,-1.598;-1.4192,1.6415,-1.6347;-2.7139,.4758,-1.6856;-2.6846,.1205,-.7755;.0001,2.5567,.9623;-.2419,2.4746,.0021;.3437,3.4482,1.0799;3.7567,.0509,.5593;3.5385,.2948,-.3467;3.7915,-.9118,.5357;-2.1378,1.6909,2.4008;-1.7578,1.3884,3.2324;-1.3835,2.1034,1.9248; 0.000000 1.388512 0.000000 1.389387 2.291488 0.000000 1.397065 2.283498 2.271573 0.000000 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3.790391 3.318803 1.700531 4.720478 4.302037 4.105101 4.362726 3.661902 2.750544 3.163509 3.371922 6.453739 6.815771 6.434748 0.000000 5.552646 6.182749 6.406432 5.789452 4.177394 3.754353 3.644130 5.243809 5.875587 3.159651 3.490129 3.664919 3.355485 2.218321 4.639130 5.044068 4.926535 5.197062 4.425118 3.172437 3.770601 3.747888 6.418369 6.880799 6.456941 0.965506 0.000000 4.988012 5.717748 5.954322 4.863979 3.862302 3.373439 3.374217 3.951142 5.004433 3.020264 3.712883 3.221270 2.567268 2.146195 4.082050 3.627108 3.626862 4.288799 3.716266 1.772169 2.277622 2.407016 5.805765 6.076750 5.867942 0.983863 1.547680 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:-1.5184,-1.0825,-.2428;-1.3364,-2.4427,-.482;-2.8424,-.6815,-.518;-1.2338,-.7807,1.1091;-.6201,-.3222,-1.1602;-.5753,.7096,-.9962;.3245,-.6796,-1.2651;.2698,-.1467,2.0541;1.4267,-2.8637,1.1767;1.8266,-1.0943,-1.4229;2.02,-1.5594,-2.2473;-.557,2.1563,-.7451;.1694,2.2952,-.0964;2.3385,-.2424,-1.4465;-1.4051,2.2869,-.2656;1.1874,-.0018,2.3337;1.6531,-.7748,1.945;2.1811,-2.272,1.0605;2.0878,-1.9307,.1462;1.6656,2.2106,.8546;1.5533,1.4304,1.4549;1.9715,2.9422,1.4046;-3.1039,2.0815,.3285;-3.1523,2.1603,1.2897;-3.1781,1.1298,.1523;3.0871,1.2782,-1.3077;2.846,1.8267,-2.0649;2.6226,1.6823,-.5403; 0.6180056 0.4635879 0.3704267 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= 1.52D-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 1.08050725e+00 2.10240208e+00 -7.32780608e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 -0.002747755 0.002435421 0.007284376 -0.007739967 -0.004498156 -0.004087532 0.008346592 -0.006099638 0.001541420 0.001051829 0.009095512 -0.003568298 -0.000527914 0.000322449 0.000815947 -0.001881012 -0.002461732 -0.002898689 0.002576681 -0.000911159 -0.001376692 0.003456477 -0.002856591 -0.001295125 0.000930886 -0.002541783 -0.002621905 -0.001366183 0.000805087 -0.000935342 -0.001494008 -0.001564381 0.000593868 0.001189269 0.001138061 0.003039739 -0.000383977 0.001068773 -0.000160436 -0.000380666 -0.000744290 -0.000540678 0.000325889 0.000323075 0.000300922 -0.000808168 0.002965676 -0.000444407 -0.001464347 -0.000775897 -0.000030563 -0.001658266 0.002457519 -0.001185516 0.000284120 -0.001185325 0.003342559 -0.000285475 -0.000691662 0.001114852 -0.000118050 0.000277477 -0.000221708 0.000912658 0.002469187 0.000622176 0.001165642 0.001297363 0.001742329 -0.000365201 0.001715397 -0.003459610 0.000664414 -0.003428764 0.000334353 -0.001854897 0.000955892 0.000435689 0.000183468 -0.000506801 0.003256094 0.001987961 0.000939290 -0.001597822 0.009095512 0.002575868 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558128665512 -936.558129205301 -0.000000539789 -936.558129198497 0.000000006804 -936.558129215872 -0.000000017375 -936.558129216065 -0.000000000193 -936.558129216082 -0.000000000018 -936.558129216 6 9.335179261175e+02 -4.103925049624e+03 1.291714989376e+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) PT22391.400S Fri May 5 10:37:53 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 1.015675 -0.442964 -0.429971 -0.434507 -0.933021 0.566114 0.559875 0.302765 0.302609 -0.814492 0.346100 -0.874973 0.454420 0.477541 0.460285 -0.695611 0.410181 -0.696576 0.395958 -0.773122 0.420683 0.348727 -0.579812 0.301022 0.303005 -0.701216 0.302188 0.409114 -0.00000 -24.65412 -24.65301 -24.65079 -19.16454 -19.14156 -19.13402 -19.13164 -19.12927 -19.12802 -19.12465 -19.12088 -6.87257 -1.21033 -1.16676 -1.16502 -1.06547 -1.03238 -1.02859 -1.02235 -1.01723 -1.01003 -1.00666 -1.00062 -0.59774 -0.58291 -0.55290 -0.54868 -0.54523 -0.54132 -0.53573 -0.53297 -0.53192 -0.52004 -0.50953 -0.50260 -0.44557 -0.43712 -0.43047 -0.42752 -0.42286 -0.41142 -0.40861 -0.40356 -0.39739 -0.39393 -0.38861 -0.38067 -0.37746 -0.36700 -0.34395 -0.33531 -0.33164 -0.32795 -0.32665 -0.32306 -0.32168 -0.00560 0.01707 0.02422 0.03112 0.05446 0.06457 0.07905 0.08427 0.08807 0.10754 0.11373 0.12802 0.13073 0.13473 0.13746 0.14231 0.14588 0.16049 0.16310 0.16778 0.17105 0.17711 0.17795 0.18495 0.19450 0.20333 0.20979 0.21361 0.21586 0.22258 0.22725 0.23235 0.24011 0.24355 0.24776 0.25363 0.25771 0.26266 0.26658 0.27327 0.27581 0.28100 0.28786 0.28874 0.29077 0.29542 0.30153 0.30864 0.31075 0.31728 0.32081 0.33808 0.34605 0.34846 0.35891 0.38107 0.38560 0.40428 0.41622 0.41873 0.43561 0.44942 0.46096 0.47240 0.47727 0.49072 0.50514 0.51984 0.52642 0.52863 0.53865 0.55055 0.55668 0.56637 0.57101 0.58480 0.59540 0.60772 0.61567 0.62642 0.63419 0.64004 0.65008 0.66205 0.67620 0.69732 0.71581 0.77033 0.92934 0.94394 0.95516 0.96319 0.97302 0.97733 0.98403 0.99128 1.00319 1.01087 1.03107 1.04059 1.04835 1.05100 1.06468 1.07314 1.08496 1.08966 1.10268 1.10838 1.10917 1.12549 1.12783 1.13192 1.15773 1.18582 1.23037 1.24300 1.25441 1.26470 1.28765 1.29296 1.30375 1.30834 1.31971 1.32653 1.33236 1.34217 1.35668 1.35879 1.36211 1.36755 1.38226 1.38672 1.39820 1.40869 1.41813 1.42176 1.43137 1.44185 1.45330 1.46776 1.47236 1.48801 1.50263 1.51979 1.53779 1.55523 1.56933 1.57432 1.59521 1.60142 1.62097 1.63162 1.67018 1.67315 1.68448 1.68877 1.70636 1.72933 1.75319 1.76558 1.78854 1.79305 1.81288 1.85591 1.89884 1.96580 1.98326 2.02047 2.02325 2.03752 2.04647 2.04807 2.07903 2.11573 2.18555 2.23152 2.24045 2.25969 2.27781 2.29047 2.31746 2.35442 2.35543 2.37862 2.40791 2.42599 2.43226 2.47383 2.56862 2.59792 2.61537 2.63341 2.64455 2.68478 2.68882 2.71496 2.73194 2.75535 2.76921 2.79585 2.82086 2.86423 2.89580 2.91393 3.07590 3.08802 3.09360 3.10309 3.10762 3.11980 3.12158 3.13621 3.14396 3.15893 3.16676 3.17031 3.17904 3.21116 3.22006 3.27126 3.29825 3.30563 3.31193 3.31446 3.32507 3.33734 3.37147 3.47143 3.62263 3.67103 3.68328 3.69146 3.71168 3.73761 3.75823 3.77057 3.79521 3.79787 3.80657 3.82228 3.83103 3.83806 3.88356 3.88843 3.90023 3.90184 3.91614 3.92881 3.93720 3.94506 3.95224 3.95801 3.97344 4.08461 4.23655 4.25239 4.39185 4.64318 4.65361 4.99692 5.00248 5.01089 5.03032 5.03901 5.04434 5.05592 5.11156 5.35632 5.38129 5.39917 5.40219 5.43436 5.46321 5.47753 5.55733 5.61985 5.65056 5.66545 5.67068 5.67449 5.69414 5.71166 5.79373 6.31344 6.32293 6.35508 6.40546 6.42227 6.44435 6.46484 6.61451 6.64702 14.54874 49.87933 49.88229 49.89263 49.90604 49.92773 49.93435 49.94506 49.97218 66.82062 66.83586 66.85127 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 0.988145 -0.419173 -0.416988 -0.433057 -0.900069 0.576747 0.573329 0.307589 0.305216 -0.789073 0.347657 -0.861729 0.446467 0.459743 0.441050 -0.690900 0.388172 -0.704149 0.396589 -0.756492 0.395148 0.350923 -0.635837 0.311331 0.314130 -0.710329 0.306241 0.409317 -0.00000 1.69738338e+00 1.76776074e+00 -6.36631861e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3143 4.4932 -1.6182 6.4359 -93.1212 -73.0196 -70.9290 2.9203 -18.7645 11.4694 -14.0979 6.0037 8.0942 2.9203 -18.7645 11.4694 -19.8377 24.5841 -45.6486 41.0961 24.0267 4.8550 9.1370 8.8502 23.3216 6.8221 -2145.3687 -1184.0886 -671.3953 70.6952 -102.2349 110.3468 74.3889 -129.7930 40.7413 -560.2516 -353.8471 -245.7424 87.9755 -58.1207 5.1620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5581292 4.495E-9 1.652E-5 -0.3147946,-1.1678599,1.4826545,15.4558465,-10.4661778,2.1911808 C01 [X(B1F3H16O8)] -0.5795104 1.5756832 1.8954626 0.000055886 -0.000019737 0.000062830 -0.000015422 -0.000021017 0.000000721 -0.000022094 0.000026448 -0.000004750 0.000008634 0.000008076 -0.000011419 -0.000017664 -0.000003024 -0.000014735 0.000017188 0.000006425 0.000006670 -0.000006321 -0.000005887 0.000002226 -0.000004782 -0.000015531 -0.000010898 0.000003195 -0.000015035 0.000001497 0.000012877 0.000036784 0.000020880 0.000008112 -0.000013314 -0.000003292 0.000007954 0.000017218 -0.000022648 -0.000015462 -0.000005591 0.000005232 -0.000004308 -0.000017552 0.000005329 0.000025416 0.000004683 -0.000010295 -0.000012118 0.000002444 0.000011116 0.000004236 -0.000005949 -0.000015058 -0.000019059 -0.000026072 0.000002491 0.000004495 -0.000032230 0.000016286 -0.000021538 0.000011740 -0.000011737 -0.000003188 0.000002195 -0.000014055 -0.000012432 0.000006190 -0.000013553 -0.000005470 0.000021384 -0.000014791 -0.000001216 0.000024138 0.000007182 -0.000001702 -0.000001455 0.000011269 -0.000017499 -0.000004425 0.000001033 0.000004935 0.000011012 0.000004562 0.000027349 0.000008078 -0.000012091 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:.5832,-1.5975,-.7275;-.3452,-2.4375,-1.3382;1.8177,-2.2496,-.5271;.8088,-.4533,-1.5273;.0555,-1.215,.6148;.6066,-.4886,1.1269;-.9295,-.9725,.6599;.128,1.3045,-1.5764;-2.4613,-.1815,-2.336;-2.4117,-.4916,.8184;-2.999,-1.1537,1.2056;1.4204,.5183,1.8199;1.0441,1.3851,1.5464;-2.379,.2713,1.4551;2.2875,.4209,1.3673;-.4819,2.0571,-1.5256;-1.3606,1.6252,-1.6085;-2.7861,.5056,-1.74;-2.7279,.1048,-.8472;-.0135,2.7223,1.053;-.2074,2.5658,.0941;.2487,3.6473,1.1357;3.6943,-.2675,.4573;3.9867,.33,-.2427;3.2072,-.9704,-.0022;-2.1464,1.6517,2.4206;-1.8225,1.3859,3.2905;-1.3829,2.0962,1.9876; Gaussian 16 GINC-CIBELES2-120 LAMSABHI Optimization 8h2O-BF3/ CONF27 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:.5832,-1.5975,-.7275;-.3452,-2.4375,-1.3382;1.8177,-2.2496,-.5271;.8088,-.4533,-1.5273;.0555,-1.215,.6148;.6066,-.4886,1.1269;-.9295,-.9725,.6599;.128,1.3045,-1.5764;-2.4613,-.1815,-2.336;-2.4117,-.4916,.8184;-2.999,-1.1537,1.2056;1.4204,.5183,1.8199;1.0441,1.3851,1.5464;-2.379,.2713,1.4551;2.2875,.4209,1.3673;-.4819,2.0571,-1.5256;-1.3606,1.6252,-1.6085;-2.7861,.5056,-1.74;-2.7279,.1048,-.8472;-.0135,2.7223,1.053;-.2074,2.5658,.0941;.2487,3.6473,1.1357;3.6943,-.2675,.4573;3.9867,.33,-.2427;3.2072,-.9704,-.0022;-2.1464,1.6517,2.4206;-1.8225,1.3859,3.2905;-1.3829,2.0962,1.9876; Optimization 8h2O-BF3/ CONF27 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/CONF27/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 10 10 10 12 12 13 14 15 16 16 17 18 20 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 18 11 14 19 13 15 20 26 23 17 21 18 19 21 22 28 24 25 27 28 1.393 1.4105 1.4141 1.4922 1.0457 1.0154 1.4685 1.5663 0.9701 0.9659 0.9661 0.9942 1.7972 0.9838 0.9829 1.7748 1.7005 1.8114 0.9826 1.7198 1.8174 0.9803 0.9908 0.965 1.7722 0.9657 0.9707 0.9655 0.9839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 7 11 11 14 6 6 13 8 8 17 9 9 17 13 13 13 21 21 22 15 15 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 19 14 19 19 13 15 15 17 21 21 17 19 19 21 22 28 22 28 28 24 25 25 27 28 28 111.5131 110.2595 108.2594 108.346 107.4748 110.9676 115.6076 116.3722 108.8815 113.9177 105.6236 100.0545 106.8142 119.4663 110.1601 105.1295 101.7493 107.2576 102.5212 100.2756 110.6216 102.6588 104.5463 98.0124 105.4663 122.4431 92.7359 106.7068 107.6598 120.2266 111.3607 97.0834 104.879 109.5149 102.8881 105.1064 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 12 10 12 16 10 16 20 5 5 12 10 12 16 10 16 20 6 7 13 14 15 17 19 21 28 6 7 13 14 15 17 19 21 28 12 10 20 26 23 18 18 20 26 12 10 20 26 23 18 18 20 26 8 8 2 6 1 1 1 1 2 8 8 2 6 1 1 1 1 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.6644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.077 170.4356 174.3533 165.7756 168.2278 175.8514 171.6957 172.6046 181.9113 185.2596 168.7321 174.675 190.1002 182.0636 187.259 180.1762 181.5212 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 4 4 1 1 1 6 6 6 1 1 7 7 7 7 11 11 14 14 7 7 11 11 19 19 6 6 6 15 15 15 6 6 13 13 8 8 21 21 8 8 8 17 17 17 13 13 21 21 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 26 26 20 20 20 20 20 20 23 23 23 23 18 18 18 18 20 20 20 20 20 20 26 26 26 26 26 26 6 7 6 7 6 7 11 14 19 11 14 19 13 15 13 15 9 17 9 17 9 17 27 28 27 28 27 28 21 22 28 21 22 28 24 25 24 25 9 19 9 19 13 22 28 13 22 28 14 27 14 27 14 27 -172.664 -43.0081 66.7582 -163.586 -51.5377 78.1182 104.3638 -139.5384 -25.5115 -123.839 -7.7412 106.2857 90.009 -21.5221 -43.2549 -154.7861 47.9851 -55.9833 -77.2831 178.7484 157.6566 53.6882 -65.1306 45.2913 56.9829 167.4048 -170.0193 -59.5974 -42.776 -167.2317 65.0524 63.7587 -60.6971 171.5871 105.2809 -2.0087 -2.316 -109.6056 -34.5326 71.4 -137.5991 -31.6665 -6.2268 124.9876 -102.274 100.1237 -128.6619 4.0765 -67.6426 45.7258 38.9429 152.3113 161.2109 -85.4207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00090 0.00115 0.00155 0.00196 0.00239 0.00259 0.00305 0.00335 0.00363 0.00403 0.00542 0.00579 0.00604 0.00639 0.00689 0.00776 0.00871 0.00954 0.00998 0.01053 0.01164 0.01201 0.01232 0.01281 0.01390 0.01442 0.01475 0.01513 0.01680 0.01694 0.01808 0.01863 0.01989 0.02069 0.02199 0.02256 0.02486 0.02558 0.02897 0.03177 0.03328 0.04206 0.04480 0.04920 0.05410 0.05601 0.06060 0.06411 0.06860 0.07650 0.08475 0.08970 0.10293 0.13826 0.16226 0.19407 0.20444 0.26099 0.29147 0.30080 0.35126 0.37737 0.39467 0.40823 0.42027 0.42623 0.44522 0.45480 0.45928 0.47406 0.47585 0.49870 0.50624 0.52422 0.52423 0.52581 0.52631 0.52745 Angle between quadratic step and forces= 65.11 degrees. 1 2 3 0.00156340 0.00000194 0.00000000 0.00000133 0.00000062 0.00000062 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.63241 2.66541 2.67223 2.81976 1.97618 1.91880 2.77499 2.95988 1.83319 1.82519 1.82564 1.87869 3.39627 1.85905 1.85746 3.35394 3.21354 3.42304 1.85684 3.24991 3.43434 1.85258 1.87231 1.82362 3.34891 1.82484 1.83445 1.82454 1.85923 1.94627 1.92439 1.88948 1.89099 1.87579 1.93675 2.01773 2.03108 1.90034 1.98824 1.84348 1.74628 1.86426 2.08508 1.92266 1.83486 1.77586 1.87200 1.78933 1.75014 1.93071 1.79173 1.82468 1.71064 1.84073 2.13704 1.61855 1.86239 1.87902 2.09835 1.94361 1.69442 1.83048 1.91140 1.79574 1.83445 3.13574 3.12548 2.97466 3.04304 2.89333 2.93613 3.06919 2.99665 3.01252 3.17495 3.23339 2.94493 3.04865 3.31787 3.17761 3.26829 3.14467 3.16814 -3.01355 -0.75063 1.16515 -2.85511 -0.89950 1.36342 1.82149 -2.43540 -0.44526 -2.16140 -0.13511 1.85504 1.57095 -0.37563 -0.75494 -2.70153 0.83750 -0.97709 -1.34885 3.11975 2.75163 0.93704 -1.13674 0.79048 0.99454 2.92177 -2.96740 -1.04017 -0.74658 -2.91874 1.13538 1.11280 -1.05936 2.99476 1.83750 -0.03506 -0.04042 -1.91298 -0.60271 1.24616 -2.40156 -0.55268 -0.10868 2.18144 -1.78502 1.74749 -2.24557 0.07115 -1.18059 0.79807 0.67968 2.65833 2.81366 -1.49087 0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 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 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 -0.00019 0.00017 -0.00018 0.00021 -0.00001 -0.00063 -0.00003 0.00003 0.00000 -0.00000 -0.00005 -0.00061 -0.00007 0.00013 0.00085 0.00020 -0.00198 -0.00008 -0.00007 0.00156 0.00004 -0.00001 -0.00001 -0.00067 -0.00001 0.00001 0.00000 0.00007 0.00006 -0.00011 0.00000 -0.00008 0.00011 0.00003 -0.00016 0.00032 -0.00005 -0.00036 0.00013 -0.00137 0.00016 -0.00164 0.00333 0.00004 0.00026 0.00015 -0.00010 0.00038 0.00056 -0.00097 0.00006 -0.00081 -0.00015 0.00059 -0.00195 0.00007 0.00155 -0.00004 -0.00100 0.00007 0.00018 0.00085 -0.00045 0.00006 -0.00023 0.00022 0.00002 -0.00058 0.00023 -0.00115 0.00082 -0.00008 0.00030 -0.00019 0.00075 0.00055 -0.00046 -0.00036 -0.00024 -0.00027 -0.00023 0.00091 -0.00063 -0.00054 -0.00076 -0.00067 -0.00075 -0.00066 -0.00140 -0.00144 0.00171 -0.00140 -0.00144 0.00172 0.00079 0.00053 0.00065 0.00039 -0.00342 -0.00230 -0.00086 0.00026 -0.00280 -0.00168 0.00158 0.00160 0.00134 0.00135 0.00220 0.00222 0.00016 -0.00006 0.00132 0.00047 0.00025 0.00163 -0.00042 -0.00048 -0.00070 -0.00076 0.00165 0.00131 0.00150 0.00116 -0.00039 0.00019 0.00143 -0.00021 0.00038 0.00161 -0.00191 -0.00098 -0.00239 -0.00146 -0.00117 -0.00024 0.00015 -0.00019 0.00017 -0.00018 0.00021 -0.00001 -0.00063 -0.00003 0.00003 0.00000 -0.00000 -0.00005 -0.00061 -0.00007 0.00013 0.00085 0.00020 -0.00198 -0.00008 -0.00007 0.00156 0.00004 -0.00001 -0.00001 -0.00067 -0.00001 0.00001 0.00000 0.00007 0.00006 -0.00011 0.00000 -0.00008 0.00011 0.00003 -0.00016 0.00032 -0.00005 -0.00036 0.00013 -0.00137 0.00016 -0.00164 0.00333 0.00004 0.00026 0.00015 -0.00010 0.00038 0.00055 -0.00097 0.00006 -0.00081 -0.00015 0.00059 -0.00195 0.00007 0.00155 -0.00004 -0.00100 0.00007 0.00018 0.00085 -0.00045 0.00006 -0.00023 0.00022 0.00002 -0.00058 0.00023 -0.00115 0.00082 -0.00008 0.00030 -0.00019 0.00075 0.00055 -0.00046 -0.00036 -0.00024 -0.00027 -0.00023 0.00090 -0.00063 -0.00054 -0.00076 -0.00067 -0.00075 -0.00066 -0.00140 -0.00144 0.00171 -0.00140 -0.00144 0.00172 0.00079 0.00053 0.00065 0.00039 -0.00342 -0.00230 -0.00086 0.00026 -0.00280 -0.00168 0.00158 0.00160 0.00134 0.00135 0.00221 0.00222 0.00016 -0.00006 0.00132 0.00047 0.00025 0.00163 -0.00042 -0.00048 -0.00070 -0.00076 0.00165 0.00131 0.00150 0.00116 -0.00039 0.00019 0.00143 -0.00021 0.00038 0.00161 -0.00191 -0.00098 -0.00239 -0.00146 -0.00117 -0.00024 2.63256 2.66523 2.67239 2.81959 1.97639 1.91879 2.77437 2.95985 1.83322 1.82520 1.82564 1.87864 3.39566 1.85898 1.85759 3.35479 3.21373 3.42106 1.85676 3.24984 3.43590 1.85262 1.87230 1.82362 3.34824 1.82484 1.83445 1.82455 1.85930 1.94633 1.92428 1.88948 1.89091 1.87590 1.93678 2.01757 2.03140 1.90029 1.98787 1.84361 1.74491 1.86442 2.08344 1.92599 1.83490 1.77612 1.87215 1.78923 1.75052 1.93127 1.79077 1.82474 1.70983 1.84058 2.13762 1.61660 1.86245 1.88057 2.09830 1.94261 1.69449 1.83066 1.91225 1.79529 1.83451 3.13550 3.12570 2.97468 3.04246 2.89356 2.93498 3.07000 2.99657 3.01282 3.17476 3.23414 2.94548 3.04819 3.31752 3.17736 3.26802 3.14444 3.16905 -3.01418 -0.75117 1.16439 -2.85578 -0.90025 1.36276 1.82009 -2.43685 -0.44355 -2.16280 -0.13655 1.85675 1.57175 -0.37510 -0.75429 -2.70114 0.83408 -0.97939 -1.34970 3.12001 2.74882 0.93535 -1.13516 0.79208 0.99588 2.92312 -2.96519 -1.03795 -0.74642 -2.91880 1.13670 1.11327 -1.05911 2.99639 1.83708 -0.03553 -0.04113 -1.91374 -0.60106 1.24747 -2.40006 -0.55152 -0.10907 2.18164 -1.78359 1.74728 -2.24520 0.07276 -1.18249 0.79709 0.67729 2.65687 2.81250 -1.49111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.006695 0.001563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.235802e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 942.1516008328 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) -0.0297280488 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.393011 0.000000 1.410476 2.317535 0.000000 1.414081 2.303107 2.290118 0.000000 1.492155 2.338703 2.340932 2.395048 0.000000 2.160778 3.283458 2.702582 2.662152 1.045750 0.000000 2.145590 2.545633 3.253784 2.841671 1.015383 1.676854 0.000000 3.057636 3.779305 4.072779 1.885712 3.339808 3.279042 3.362136 0.000000 3.723042 3.250084 5.085135 3.379605 4.013663 4.636608 3.456500 3.080576 0.000000 3.547111 3.564889 4.773766 3.984424 2.579079 3.034000 1.566301 3.925703 3.170012 0.000000 4.094613 3.893880 5.234887 4.739102 3.111711 3.667287 2.147925 4.853948 3.711778 0.966086 0.000000 3.415646 4.672037 3.650745 3.538634 2.513867 1.468464 3.014999 3.717963 5.729674 4.087523 4.764921 0.000000 3.778741 4.986364 4.255516 3.589282 2.933569 1.969335 3.199934 3.255389 5.460371 3.999345 4.786352 0.983767 0.000000 4.126778 4.390532 5.281704 4.425153 2.973499 3.098204 2.068910 4.067249 3.818912 0.994162 1.573955 3.824882 3.600966 0.000000 3.371430 4.735097 3.307776 3.365908 2.867773 1.926231 3.576439 3.756222 6.052129 4.818300 5.518394 0.982926 1.583566 4.669704 0.000000 3.889403 4.500609 4.983288 2.822855 3.946759 3.834275 3.762369 0.970085 3.096163 3.964150 4.909692 4.144829 3.495405 3.958889 4.326180 0.000000 3.865217 4.196383 5.126877 3.005549 3.874906 3.977500 3.475544 1.523113 2.237198 3.387549 4.280898 4.551188 3.974145 3.500824 4.859435 0.982597 0.000000 4.098794 3.844679 5.500642 3.726721 4.071867 4.551711 3.375086 3.026084 0.965850 2.771295 3.387524 5.510716 5.122969 3.229419 5.950100 2.786115 1.817375 0.000000 3.724968 3.518824 5.129154 3.644535 3.409782 3.920234 2.581908 3.182335 1.539342 1.797230 2.423129 4.949051 4.647248 2.334518 5.491631 3.052237 2.181880 0.980343 0.000000 4.710256 5.696636 5.529026 4.173607 3.962170 3.271052 3.826885 2.990657 5.090137 4.016875 4.894912 2.738945 1.774829 3.429966 3.269500 2.703963 3.178379 4.516867 4.222561 0.000000 4.316566 5.206112 5.260722 3.574476 3.825502 3.325461 3.655281 2.119884 4.305029 3.838110 4.781582 3.133774 2.251565 3.439904 3.527895 1.719779 2.261294 3.775980 3.646281 0.990786 0.000000 5.575935 6.595310 6.324613 4.921456 4.893926 4.151387 4.791372 3.585914 5.835829 4.930394 5.796782 3.410558 2.432885 4.290040 3.823616 3.185156 3.769546 5.229726 5.034016 0.965021 1.569282 0.000000 3.584895 4.924411 2.901649 3.506978 3.763435 3.167209 4.681609 4.396043 6.760263 6.120749 6.793068 2.764915 3.307664 6.178252 1.811397 5.174610 5.779412 6.886309 6.563910 4.800157 4.835568 5.259110 0.000000 3.941337 5.255869 3.382298 3.516058 4.310097 3.737831 5.165308 4.197369 6.798570 6.537638 7.286957 3.297870 3.601827 6.588518 2.342631 4.959613 5.668933 6.938585 6.745547 4.837776 4.764782 5.184382 0.965665 0.000000 2.793750 4.069028 1.960352 2.888865 3.220907 2.875853 4.189402 4.139393 6.180722 5.698698 6.325368 2.954498 3.553251 5.905224 2.158051 5.009636 5.493836 6.412384 6.090661 5.012233 4.916663 5.600973 0.970748 1.535017 0.000000 5.283698 5.839048 6.294657 5.361904 4.040595 3.719259 3.386296 4.611856 5.107357 2.689025 3.173879 3.790391 3.318803 1.700531 4.720478 4.302037 4.105101 4.362726 3.661902 2.750544 3.163509 3.371922 6.453739 6.815771 6.434748 0.000000 5.552646 6.182749 6.406432 5.789452 4.177394 3.754353 3.644130 5.243809 5.875587 3.159651 3.490129 3.664919 3.355485 2.218321 4.639130 5.044068 4.926535 5.197062 4.425118 3.172437 3.770601 3.747888 6.418369 6.880799 6.456941 0.965506 0.000000 4.988012 5.717748 5.954322 4.863979 3.862302 3.373439 3.374217 3.951142 5.004433 3.020264 3.712883 3.221270 2.567268 2.146195 4.082050 3.627108 3.626862 4.288799 3.716266 1.772169 2.277622 2.407016 5.805765 6.076750 5.867942 0.983863 1.547680 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:-1.5184,-1.0825,-.2428;-1.3364,-2.4427,-.482;-2.8424,-.6815,-.518;-1.2338,-.7807,1.1091;-.6201,-.3222,-1.1602;-.5753,.7096,-.9962;.3245,-.6796,-1.2651;.2698,-.1467,2.0541;1.4267,-2.8637,1.1767;1.8266,-1.0943,-1.4229;2.02,-1.5594,-2.2473;-.557,2.1563,-.7451;.1694,2.2952,-.0964;2.3385,-.2424,-1.4465;-1.4051,2.2869,-.2656;1.1874,-.0018,2.3337;1.6531,-.7748,1.945;2.1811,-2.272,1.0605;2.0878,-1.9307,.1462;1.6656,2.2106,.8546;1.5533,1.4304,1.4549;1.9715,2.9422,1.4046;-3.1039,2.0815,.3285;-3.1523,2.1603,1.2897;-3.1781,1.1298,.1523;3.0871,1.2782,-1.3077;2.846,1.8267,-2.0649;2.6226,1.6823,-.5403; 0.6180056 0.4635879 0.3704267 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= 1.52D-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 -936.558129216079 -936.558129216 1 9.335179209777e+02 -4.103925031408e+03 1.291714976300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 4.03D+01 9.87D-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= 1.75D+00 1.30D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.86D-02 2.26D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.16D-04 9.19D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 2.03D-07 4.25D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.69D-10 1.23D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.76D-13 3.81D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 3.53D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 487 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.214 -0.211 109.107 -1.979 1.853 100.825 97.108 0.048 102.294 -1.400 2.353 95.898 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7660.100S Fri May 5 10:53:52 2023 -24.65412 -24.65301 -24.65079 -19.16454 -19.14156 -19.13402 -19.13164 -19.12927 -19.12802 -19.12465 -19.12088 -6.87257 -1.21033 -1.16676 -1.16502 -1.06547 -1.03238 -1.02859 -1.02235 -1.01723 -1.01003 -1.00666 -1.00062 -0.59774 -0.58291 -0.55290 -0.54868 -0.54523 -0.54132 -0.53573 -0.53297 -0.53192 -0.52004 -0.50953 -0.50260 -0.44557 -0.43712 -0.43047 -0.42752 -0.42286 -0.41142 -0.40861 -0.40356 -0.39739 -0.39393 -0.38861 -0.38067 -0.37746 -0.36700 -0.34395 -0.33531 -0.33164 -0.32795 -0.32665 -0.32306 -0.32168 -0.00560 0.01707 0.02422 0.03112 0.05446 0.06457 0.07905 0.08427 0.08807 0.10754 0.11373 0.12802 0.13073 0.13473 0.13746 0.14231 0.14588 0.16049 0.16310 0.16778 0.17105 0.17711 0.17795 0.18495 0.19450 0.20333 0.20979 0.21361 0.21586 0.22258 0.22725 0.23235 0.24011 0.24355 0.24776 0.25363 0.25771 0.26266 0.26658 0.27327 0.27581 0.28100 0.28786 0.28874 0.29077 0.29542 0.30153 0.30864 0.31075 0.31728 0.32081 0.33808 0.34605 0.34846 0.35891 0.38107 0.38560 0.40428 0.41622 0.41873 0.43561 0.44942 0.46096 0.47240 0.47727 0.49072 0.50514 0.51984 0.52642 0.52863 0.53865 0.55055 0.55668 0.56637 0.57101 0.58480 0.59540 0.60772 0.61567 0.62642 0.63419 0.64004 0.65008 0.66205 0.67620 0.69732 0.71581 0.77033 0.92934 0.94394 0.95516 0.96319 0.97302 0.97733 0.98403 0.99128 1.00319 1.01087 1.03107 1.04059 1.04835 1.05100 1.06468 1.07314 1.08496 1.08966 1.10268 1.10838 1.10917 1.12549 1.12783 1.13192 1.15773 1.18582 1.23037 1.24300 1.25441 1.26470 1.28765 1.29296 1.30375 1.30834 1.31971 1.32653 1.33236 1.34217 1.35668 1.35879 1.36211 1.36755 1.38226 1.38672 1.39820 1.40869 1.41813 1.42176 1.43137 1.44185 1.45330 1.46776 1.47236 1.48801 1.50263 1.51979 1.53779 1.55523 1.56933 1.57432 1.59521 1.60142 1.62097 1.63162 1.67018 1.67315 1.68448 1.68877 1.70636 1.72933 1.75319 1.76558 1.78854 1.79305 1.81288 1.85591 1.89884 1.96580 1.98326 2.02047 2.02325 2.03752 2.04647 2.04807 2.07903 2.11573 2.18555 2.23152 2.24045 2.25969 2.27781 2.29047 2.31746 2.35442 2.35543 2.37862 2.40791 2.42599 2.43226 2.47383 2.56862 2.59792 2.61537 2.63341 2.64455 2.68478 2.68882 2.71496 2.73194 2.75535 2.76921 2.79585 2.82086 2.86423 2.89580 2.91393 3.07590 3.08802 3.09360 3.10309 3.10762 3.11980 3.12158 3.13621 3.14396 3.15893 3.16676 3.17031 3.17904 3.21116 3.22006 3.27126 3.29825 3.30563 3.31193 3.31446 3.32507 3.33734 3.37147 3.47143 3.62263 3.67103 3.68328 3.69146 3.71168 3.73761 3.75823 3.77057 3.79521 3.79787 3.80657 3.82228 3.83103 3.83806 3.88356 3.88843 3.90023 3.90184 3.91614 3.92881 3.93720 3.94506 3.95224 3.95801 3.97344 4.08461 4.23655 4.25239 4.39185 4.64318 4.65361 4.99692 5.00248 5.01089 5.03032 5.03901 5.04434 5.05592 5.11156 5.35632 5.38129 5.39917 5.40219 5.43436 5.46321 5.47752 5.55733 5.61985 5.65056 5.66545 5.67068 5.67449 5.69414 5.71166 5.79373 6.31344 6.32293 6.35508 6.40546 6.42228 6.44435 6.46484 6.61451 6.64702 14.54874 49.87933 49.88229 49.89263 49.90604 49.92773 49.93435 49.94506 49.97218 66.82063 66.83586 66.85127 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 0.988145 -0.419173 -0.416988 -0.433057 -0.900069 0.576747 0.573329 0.307589 0.305216 -0.789072 0.347657 -0.861729 0.446467 0.459743 0.441050 -0.690899 0.388172 -0.704149 0.396589 -0.756492 0.395148 0.350923 -0.635837 0.311331 0.314130 -0.710329 0.306241 0.409317 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 0.988145 -0.419173 -0.416988 -0.433057 0.250007 0.018327 0.025789 0.004862 -0.002343 -0.010421 -0.010376 0.005229 0.00000 1.69738311e+00 1.76776066e+00 -6.36631524e-01 1.04213716e+02 -2.10643526e-01 1.09106751e+02 -1.97929039e+00 1.85250805e+00 1.00824891e+02 -0.0005 0.0007 0.0008 8.9736 16.0606 17.4798 33.2489 40.4630 47.0439 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 32.7366 40.3896 47.0124 57.2977 61.7996 63.9912 70.3873 82.0170 95.5983 100.6124 126.8627 156.0996 178.5725 183.0631 203.2581 211.5513 224.4432 230.4838 259.1679 273.1584 275.1367 283.8432 292.8997 298.0109 316.0643 334.7370 342.4274 370.4495 375.0576 376.4441 408.9670 434.3353 476.1837 482.8641 491.7612 512.7827 542.5838 546.8999 557.8146 617.3959 657.4684 742.3165 743.8206 767.6321 782.9953 796.5722 856.8423 881.7591 937.7565 971.5931 1013.8217 1039.5465 1138.0236 1296.4173 1595.4299 1608.2964 1610.7282 1621.1707 1626.1427 1634.8499 1656.9413 1751.8367 2262.0653 2817.2747 3209.6390 3256.3333 3408.4061 3438.1933 3448.6183 3462.0484 3506.5913 3708.8429 3737.3188 3818.3544 3820.4182 3825.6843 3831.8248 3834.8309 7.5326 6.1861 6.4304 7.2657 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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 -936.5581292 1.705E-9 1.653E-5 0.2099413 0.2334122 -936.3247171 -936.3237729 -936.400601 -0.3147954,-1.1678588,1.4826542,15.4558466,-10.4661775,2.1911804 C01 [X(B1F3H16O8)] -0.5795101 1.5756833 1.8954623 2.3138718 0.0128459 -0.0462396 -0.0694829 2.3270374 0.0166621 -0.0382797 0.0643336 2.4011145 -0.8846685 -0.3017192 -0.2079602 -0.2636717 -0.8708417 -0.210173 -0.2027766 -0.2368691 -0.7576844 -1.2399064 0.2354708 -0.0970555 0.2338339 -0.7931963 0.0022736 -0.0956857 0.0105539 -0.6162056 -0.6350824 -0.0396468 0.078038 -0.0006498 -1.1876419 0.355725 0.060161 0.3212774 -0.8725669 -1.5335416 -0.0721575 0.0893656 -0.1122199 -1.1030162 -0.4094948 0.0507716 -0.4142436 -1.3377581 0.796574 0.5687965 0.4329833 0.5721424 1.0671498 0.470375 0.4231951 0.4545707 0.7280588 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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:.5832,-1.5975,-.7275;-.3452,-2.4375,-1.3382;1.8177,-2.2496,-.5271;.8088,-.4533,-1.5273;.0555,-1.215,.6148;.6066,-.4886,1.1269;-.9295,-.9725,.6599;.128,1.3045,-1.5764;-2.4613,-.1815,-2.336;-2.4117,-.4916,.8184;-2.999,-1.1537,1.2056;1.4204,.5183,1.8199;1.0441,1.3851,1.5464;-2.379,.2713,1.4551;2.2875,.4209,1.3673;-.4819,2.0571,-1.5256;-1.3606,1.6252,-1.6085;-2.7861,.5056,-1.74;-2.7279,.1048,-.8472;-.0135,2.7223,1.053;-.2074,2.5658,.0941;.2487,3.6473,1.1357;3.6943,-.2675,.4573;3.9867,.33,-.2427;3.2072,-.9704,-.0022;-2.1464,1.6517,2.4206;-1.8225,1.3859,3.2905;-1.3829,2.0962,1.9876; 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/ CONF27 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 942.1516008328 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) -0.0297280488 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393011 0.000000 1.410476 2.317535 0.000000 1.414081 2.303107 2.290118 0.000000 1.492155 2.338703 2.340932 2.395048 0.000000 2.160778 3.283458 2.702582 2.662152 1.045750 0.000000 2.145590 2.545633 3.253784 2.841671 1.015383 1.676854 0.000000 3.057636 3.779305 4.072779 1.885712 3.339808 3.279042 3.362136 0.000000 3.723042 3.250084 5.085135 3.379605 4.013663 4.636608 3.456500 3.080576 0.000000 3.547111 3.564889 4.773766 3.984424 2.579079 3.034000 1.566301 3.925703 3.170012 0.000000 4.094613 3.893880 5.234887 4.739102 3.111711 3.667287 2.147925 4.853948 3.711778 0.966086 0.000000 3.415646 4.672037 3.650745 3.538634 2.513867 1.468464 3.014999 3.717963 5.729674 4.087523 4.764921 0.000000 3.778741 4.986364 4.255516 3.589282 2.933569 1.969335 3.199934 3.255389 5.460371 3.999345 4.786352 0.983767 0.000000 4.126778 4.390532 5.281704 4.425153 2.973499 3.098204 2.068910 4.067249 3.818912 0.994162 1.573955 3.824882 3.600966 0.000000 3.371430 4.735097 3.307776 3.365908 2.867773 1.926231 3.576439 3.756222 6.052129 4.818300 5.518394 0.982926 1.583566 4.669704 0.000000 3.889403 4.500609 4.983288 2.822855 3.946759 3.834275 3.762369 0.970085 3.096163 3.964150 4.909692 4.144829 3.495405 3.958889 4.326180 0.000000 3.865217 4.196383 5.126877 3.005549 3.874906 3.977500 3.475544 1.523113 2.237198 3.387549 4.280898 4.551188 3.974145 3.500824 4.859435 0.982597 0.000000 4.098794 3.844679 5.500642 3.726721 4.071867 4.551711 3.375086 3.026084 0.965850 2.771295 3.387524 5.510716 5.122969 3.229419 5.950100 2.786115 1.817375 0.000000 3.724968 3.518824 5.129154 3.644535 3.409782 3.920234 2.581908 3.182335 1.539342 1.797230 2.423129 4.949051 4.647248 2.334518 5.491631 3.052237 2.181880 0.980343 0.000000 4.710256 5.696636 5.529026 4.173607 3.962170 3.271052 3.826885 2.990657 5.090137 4.016875 4.894912 2.738945 1.774829 3.429966 3.269500 2.703963 3.178379 4.516867 4.222561 0.000000 4.316566 5.206112 5.260722 3.574476 3.825502 3.325461 3.655281 2.119884 4.305029 3.838110 4.781582 3.133774 2.251565 3.439904 3.527895 1.719779 2.261294 3.775980 3.646281 0.990786 0.000000 5.575935 6.595310 6.324613 4.921456 4.893926 4.151387 4.791372 3.585914 5.835829 4.930394 5.796782 3.410558 2.432885 4.290040 3.823616 3.185156 3.769546 5.229726 5.034016 0.965021 1.569282 0.000000 3.584895 4.924411 2.901649 3.506978 3.763435 3.167209 4.681609 4.396043 6.760263 6.120749 6.793068 2.764915 3.307664 6.178252 1.811397 5.174610 5.779412 6.886309 6.563910 4.800157 4.835568 5.259110 0.000000 3.941337 5.255869 3.382298 3.516058 4.310097 3.737831 5.165308 4.197369 6.798570 6.537638 7.286957 3.297870 3.601827 6.588518 2.342631 4.959613 5.668933 6.938585 6.745547 4.837776 4.764782 5.184382 0.965665 0.000000 2.793750 4.069028 1.960352 2.888865 3.220907 2.875853 4.189402 4.139393 6.180722 5.698698 6.325368 2.954498 3.553251 5.905224 2.158051 5.009636 5.493836 6.412384 6.090661 5.012233 4.916663 5.600973 0.970748 1.535017 0.000000 5.283698 5.839048 6.294657 5.361904 4.040595 3.719259 3.386296 4.611856 5.107357 2.689025 3.173879 3.790391 3.318803 1.700531 4.720478 4.302037 4.105101 4.362726 3.661902 2.750544 3.163509 3.371922 6.453739 6.815771 6.434748 0.000000 5.552646 6.182749 6.406432 5.789452 4.177394 3.754353 3.644130 5.243809 5.875587 3.159651 3.490129 3.664919 3.355485 2.218321 4.639130 5.044068 4.926535 5.197062 4.425118 3.172437 3.770601 3.747888 6.418369 6.880799 6.456941 0.965506 0.000000 4.988012 5.717748 5.954322 4.863979 3.862302 3.373439 3.374217 3.951142 5.004433 3.020264 3.712883 3.221270 2.567268 2.146195 4.082050 3.627108 3.626862 4.288799 3.716266 1.772169 2.277622 2.407016 5.805765 6.076750 5.867942 0.983863 1.547680 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:-1.5184,-1.0825,-.2428;-1.3364,-2.4427,-.482;-2.8424,-.6815,-.518;-1.2338,-.7807,1.1091;-.6201,-.3222,-1.1602;-.5753,.7096,-.9962;.3245,-.6796,-1.2651;.2698,-.1467,2.0541;1.4267,-2.8637,1.1767;1.8266,-1.0943,-1.4229;2.02,-1.5594,-2.2473;-.557,2.1563,-.7451;.1694,2.2952,-.0964;2.3385,-.2424,-1.4465;-1.4051,2.2869,-.2656;1.1874,-.0018,2.3337;1.6531,-.7748,1.945;2.1811,-2.272,1.0605;2.0878,-1.9307,.1462;1.6656,2.2106,.8546;1.5533,1.4304,1.4549;1.9715,2.9422,1.4046;-3.1039,2.0815,.3285;-3.1523,2.1603,1.2897;-3.1781,1.1298,.1523;3.0871,1.2782,-1.3077;2.846,1.8267,-2.0649;2.6226,1.6823,-.5403; 0.6180056 0.4635879 0.3704267 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= 1.52D-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 -936.558129216094 -936.558129216 1 9.335179269335e+02 -4.103925030707e+03 1.291714969643e+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. PT108.900S Fri May 5 10:54:07 2023 -24.65412 -24.65301 -24.65079 -19.16454 -19.14156 -19.13402 -19.13164 -19.12927 -19.12802 -19.12465 -19.12088 -6.87257 -1.21033 -1.16676 -1.16502 -1.06547 -1.03238 -1.02859 -1.02235 -1.01723 -1.01003 -1.00666 -1.00062 -0.59774 -0.58291 -0.55290 -0.54868 -0.54523 -0.54132 -0.53573 -0.53297 -0.53192 -0.52004 -0.50953 -0.50260 -0.44557 -0.43712 -0.43047 -0.42752 -0.42286 -0.41142 -0.40861 -0.40356 -0.39739 -0.39393 -0.38861 -0.38067 -0.37746 -0.36700 -0.34395 -0.33531 -0.33164 -0.32795 -0.32665 -0.32306 -0.32168 -0.00560 0.01707 0.02422 0.03112 0.05446 0.06457 0.07905 0.08427 0.08807 0.10754 0.11373 0.12802 0.13073 0.13473 0.13746 0.14231 0.14588 0.16049 0.16310 0.16778 0.17105 0.17711 0.17795 0.18495 0.19450 0.20333 0.20979 0.21361 0.21586 0.22258 0.22725 0.23235 0.24011 0.24355 0.24776 0.25363 0.25771 0.26266 0.26658 0.27327 0.27581 0.28100 0.28786 0.28874 0.29077 0.29542 0.30153 0.30864 0.31075 0.31728 0.32081 0.33808 0.34605 0.34846 0.35891 0.38107 0.38560 0.40428 0.41622 0.41873 0.43561 0.44942 0.46096 0.47240 0.47727 0.49072 0.50514 0.51984 0.52642 0.52863 0.53865 0.55055 0.55668 0.56637 0.57101 0.58480 0.59540 0.60772 0.61567 0.62642 0.63419 0.64004 0.65008 0.66205 0.67620 0.69732 0.71581 0.77033 0.92934 0.94394 0.95516 0.96319 0.97302 0.97733 0.98403 0.99128 1.00319 1.01087 1.03107 1.04059 1.04835 1.05100 1.06468 1.07314 1.08496 1.08966 1.10268 1.10838 1.10917 1.12549 1.12783 1.13192 1.15773 1.18582 1.23037 1.24300 1.25441 1.26470 1.28765 1.29296 1.30375 1.30834 1.31971 1.32653 1.33236 1.34217 1.35668 1.35879 1.36211 1.36755 1.38226 1.38672 1.39820 1.40869 1.41813 1.42176 1.43137 1.44185 1.45330 1.46776 1.47236 1.48801 1.50263 1.51979 1.53779 1.55523 1.56933 1.57432 1.59521 1.60142 1.62097 1.63162 1.67018 1.67315 1.68448 1.68877 1.70636 1.72933 1.75319 1.76558 1.78854 1.79305 1.81288 1.85591 1.89884 1.96580 1.98326 2.02047 2.02325 2.03752 2.04647 2.04807 2.07903 2.11573 2.18555 2.23152 2.24045 2.25969 2.27781 2.29047 2.31746 2.35442 2.35543 2.37862 2.40791 2.42599 2.43226 2.47383 2.56862 2.59792 2.61537 2.63341 2.64455 2.68478 2.68882 2.71496 2.73194 2.75535 2.76921 2.79585 2.82086 2.86423 2.89580 2.91393 3.07590 3.08802 3.09360 3.10309 3.10762 3.11980 3.12158 3.13621 3.14396 3.15893 3.16676 3.17031 3.17904 3.21116 3.22006 3.27126 3.29825 3.30563 3.31193 3.31446 3.32507 3.33734 3.37147 3.47143 3.62263 3.67103 3.68328 3.69146 3.71168 3.73761 3.75823 3.77057 3.79521 3.79787 3.80657 3.82228 3.83103 3.83806 3.88356 3.88843 3.90023 3.90184 3.91614 3.92881 3.93720 3.94506 3.95224 3.95801 3.97344 4.08461 4.23655 4.25239 4.39185 4.64318 4.65361 4.99692 5.00248 5.01089 5.03032 5.03901 5.04434 5.05592 5.11156 5.35632 5.38129 5.39917 5.40219 5.43436 5.46321 5.47753 5.55733 5.61985 5.65056 5.66545 5.67068 5.67449 5.69414 5.71166 5.79373 6.31344 6.32293 6.35508 6.40546 6.42227 6.44435 6.46484 6.61451 6.64702 14.54874 49.87933 49.88229 49.89263 49.90604 49.92773 49.93435 49.94506 49.97218 66.82062 66.83586 66.85127 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 0.988145 -0.419173 -0.416988 -0.433057 -0.900068 0.576747 0.573329 0.307589 0.305216 -0.789073 0.347657 -0.861729 0.446468 0.459744 0.441050 -0.690900 0.388172 -0.704148 0.396589 -0.756492 0.395148 0.350923 -0.635837 0.311331 0.314130 -0.710329 0.306241 0.409317 -0.00000 4.3143 4.4932 -1.6182 6.4359 -93.1212 -73.0196 -70.9290 2.9203 -18.7645 11.4694 -14.0979 6.0037 8.0942 2.9203 -18.7645 11.4694 -19.8377 24.5841 -45.6486 41.0961 24.0267 4.8550 9.1370 8.8502 23.3216 6.8221 -2145.3687 -1184.0886 -671.3953 70.6952 -102.2349 110.3467 74.3889 -129.7930 40.7413 -560.2516 -353.8471 -245.7424 87.9755 -58.1207 5.1620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-120 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5581292 RMSD=1.865e-09 Dipole=-0.5795105,1.5756831,1.8954627 Quadrupole=-0.3147943,-1.1678601,1.4826544,15.4558458,-10.4661777,2.1911816 PG=C01 [X(B1F3H16O8)] 0 0.5831542124 -1.5974503733 -0.7274770469 0 -0.3451649989 -2.4374889683 -1.3382450762 0 1.8176557456 -2.2496143174 -0.5271494395 0 0.8088241977 -0.4533328888 -1.5272851254 0 0.0554521178 -1.2149592747 0.6148188856 0 0.6065605303 -0.4885939312 1.1269374505 0 -0.9295232983 -0.9724841792 0.6598870304 0 0.1280191068 1.3045075213 -1.5763760565 0 -2.4613158349 -0.1815124203 -2.3360048408 0 -2.4117113614 -0.4915643382 0.818418342 0 -2.9990481309 -1.1537195008 1.2055987157 0 1.4203893727 0.5182971883 1.8199305611 0 1.0441223343 1.3851354973 1.5464125198 0 -2.3790311328 0.2712980142 1.4550746741 0 2.2874509922 0.4209063419 1.3673138576 0 -0.4819304453 2.0571366917 -1.5256282206 0 -1.3606022198 1.6252044464 -1.6085030068 0 -2.7861174713 0.5056208711 -1.7400027442 0 -2.7279222894 0.1048488459 -0.8472164783 0 -0.013519601 2.722297466 1.0530475404 0 -0.2074165713 2.5658106155 0.0941042336 0 0.2486787223 3.647329188 1.1357091664 0 3.6942659972 -0.2675056555 0.4573026921 0 3.9867110149 0.3299659168 -0.2427062172 0 3.2072293984 -0.9703584547 -0.0022014751 0 -2.1463636643 1.6516664888 2.4206073347 0 -1.822488447 1.3859493464 3.2904935517 0 -1.382930577 2.0962309524 1.9875728502 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:.5832,-1.5975,-.7275;-.3452,-2.4375,-1.3382;1.8177,-2.2496,-.5271;.8088,-.4533,-1.5273;.0555,-1.215,.6148;.6066,-.4886,1.1269;-.9295,-.9725,.6599;.128,1.3045,-1.5764;-2.4613,-.1815,-2.336;-2.4117,-.4916,.8184;-2.999,-1.1537,1.2056;1.4204,.5183,1.8199;1.0441,1.3851,1.5464;-2.379,.2713,1.4551;2.2875,.4209,1.3673;-.4819,2.0571,-1.5256;-1.3606,1.6252,-1.6085;-2.7861,.5056,-1.74;-2.7279,.1048,-.8472;-.0135,2.7223,1.053;-.2074,2.5658,.0941;.2487,3.6473,1.1357;3.6943,-.2675,.4573;3.9867,.33,-.2427;3.2072,-.9704,-.0022;-2.1464,1.6517,2.4206;-1.8225,1.3859,3.2905;-1.3829,2.0962,1.9876; 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/ CONF27 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 942.1516008328 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) -0.0297280488 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393011 0.000000 1.410476 2.317535 0.000000 1.414081 2.303107 2.290118 0.000000 1.492155 2.338703 2.340932 2.395048 0.000000 2.160778 3.283458 2.702582 2.662152 1.045750 0.000000 2.145590 2.545633 3.253784 2.841671 1.015383 1.676854 0.000000 3.057636 3.779305 4.072779 1.885712 3.339808 3.279042 3.362136 0.000000 3.723042 3.250084 5.085135 3.379605 4.013663 4.636608 3.456500 3.080576 0.000000 3.547111 3.564889 4.773766 3.984424 2.579079 3.034000 1.566301 3.925703 3.170012 0.000000 4.094613 3.893880 5.234887 4.739102 3.111711 3.667287 2.147925 4.853948 3.711778 0.966086 0.000000 3.415646 4.672037 3.650745 3.538634 2.513867 1.468464 3.014999 3.717963 5.729674 4.087523 4.764921 0.000000 3.778741 4.986364 4.255516 3.589282 2.933569 1.969335 3.199934 3.255389 5.460371 3.999345 4.786352 0.983767 0.000000 4.126778 4.390532 5.281704 4.425153 2.973499 3.098204 2.068910 4.067249 3.818912 0.994162 1.573955 3.824882 3.600966 0.000000 3.371430 4.735097 3.307776 3.365908 2.867773 1.926231 3.576439 3.756222 6.052129 4.818300 5.518394 0.982926 1.583566 4.669704 0.000000 3.889403 4.500609 4.983288 2.822855 3.946759 3.834275 3.762369 0.970085 3.096163 3.964150 4.909692 4.144829 3.495405 3.958889 4.326180 0.000000 3.865217 4.196383 5.126877 3.005549 3.874906 3.977500 3.475544 1.523113 2.237198 3.387549 4.280898 4.551188 3.974145 3.500824 4.859435 0.982597 0.000000 4.098794 3.844679 5.500642 3.726721 4.071867 4.551711 3.375086 3.026084 0.965850 2.771295 3.387524 5.510716 5.122969 3.229419 5.950100 2.786115 1.817375 0.000000 3.724968 3.518824 5.129154 3.644535 3.409782 3.920234 2.581908 3.182335 1.539342 1.797230 2.423129 4.949051 4.647248 2.334518 5.491631 3.052237 2.181880 0.980343 0.000000 4.710256 5.696636 5.529026 4.173607 3.962170 3.271052 3.826885 2.990657 5.090137 4.016875 4.894912 2.738945 1.774829 3.429966 3.269500 2.703963 3.178379 4.516867 4.222561 0.000000 4.316566 5.206112 5.260722 3.574476 3.825502 3.325461 3.655281 2.119884 4.305029 3.838110 4.781582 3.133774 2.251565 3.439904 3.527895 1.719779 2.261294 3.775980 3.646281 0.990786 0.000000 5.575935 6.595310 6.324613 4.921456 4.893926 4.151387 4.791372 3.585914 5.835829 4.930394 5.796782 3.410558 2.432885 4.290040 3.823616 3.185156 3.769546 5.229726 5.034016 0.965021 1.569282 0.000000 3.584895 4.924411 2.901649 3.506978 3.763435 3.167209 4.681609 4.396043 6.760263 6.120749 6.793068 2.764915 3.307664 6.178252 1.811397 5.174610 5.779412 6.886309 6.563910 4.800157 4.835568 5.259110 0.000000 3.941337 5.255869 3.382298 3.516058 4.310097 3.737831 5.165308 4.197369 6.798570 6.537638 7.286957 3.297870 3.601827 6.588518 2.342631 4.959613 5.668933 6.938585 6.745547 4.837776 4.764782 5.184382 0.965665 0.000000 2.793750 4.069028 1.960352 2.888865 3.220907 2.875853 4.189402 4.139393 6.180722 5.698698 6.325368 2.954498 3.553251 5.905224 2.158051 5.009636 5.493836 6.412384 6.090661 5.012233 4.916663 5.600973 0.970748 1.535017 0.000000 5.283698 5.839048 6.294657 5.361904 4.040595 3.719259 3.386296 4.611856 5.107357 2.689025 3.173879 3.790391 3.318803 1.700531 4.720478 4.302037 4.105101 4.362726 3.661902 2.750544 3.163509 3.371922 6.453739 6.815771 6.434748 0.000000 5.552646 6.182749 6.406432 5.789452 4.177394 3.754353 3.644130 5.243809 5.875587 3.159651 3.490129 3.664919 3.355485 2.218321 4.639130 5.044068 4.926535 5.197062 4.425118 3.172437 3.770601 3.747888 6.418369 6.880799 6.456941 0.965506 0.000000 4.988012 5.717748 5.954322 4.863979 3.862302 3.373439 3.374217 3.951142 5.004433 3.020264 3.712883 3.221270 2.567268 2.146195 4.082050 3.627108 3.626862 4.288799 3.716266 1.772169 2.277622 2.407016 5.805765 6.076750 5.867942 0.983863 1.547680 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:-1.5184,-1.0825,-.2428;-1.3364,-2.4427,-.482;-2.8424,-.6815,-.518;-1.2338,-.7807,1.1091;-.6201,-.3222,-1.1602;-.5753,.7096,-.9962;.3245,-.6796,-1.2651;.2698,-.1467,2.0541;1.4267,-2.8637,1.1767;1.8266,-1.0943,-1.4229;2.02,-1.5594,-2.2473;-.557,2.1563,-.7451;.1694,2.2952,-.0964;2.3385,-.2424,-1.4465;-1.4051,2.2869,-.2656;1.1874,-.0018,2.3337;1.6531,-.7748,1.945;2.1811,-2.272,1.0605;2.0878,-1.9307,.1462;1.6656,2.2106,.8546;1.5533,1.4304,1.4549;1.9715,2.9422,1.4046;-3.1039,2.0815,.3285;-3.1523,2.1603,1.2897;-3.1781,1.1298,.1523;3.0871,1.2782,-1.3077;2.846,1.8267,-2.0649;2.6226,1.6823,-.5403; 0.6180056 0.4635879 0.3704267 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= 1.52D-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 -936.558129216094 -936.558129216 1 9.335179269335e+02 -4.103925030707e+03 1.291714969643e+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 7.7551 159.87 0.0493 0.000 55 57 -0.15004 56 57 0.64190 56 58 0.19434 56 60 0.10503 -936.273133469 2 Singlet-A 7.8236 158.47 0.0460 0.000 55 57 0.66475 55 60 0.12295 56 57 0.16375 3 Singlet-A 7.9251 156.44 0.0692 0.000 51 58 0.10567 53 57 0.48862 53 58 -0.23572 54 57 0.40775 4 Singlet-A 7.9495 155.97 0.0322 0.000 53 57 -0.39644 54 57 0.51214 54 58 0.14898 54 59 0.15266 5 Singlet-A 8.0762 153.52 0.0687 0.000 52 57 0.65731 52 59 0.17494 53 57 -0.10136 6 Singlet-A 8.1352 152.41 0.0642 0.000 51 57 0.65335 51 58 -0.10436 53 57 0.13032 53 58 0.10439 7 Singlet-A 8.3630 148.25 0.0816 0.000 50 57 0.65769 50 58 0.15067 51 58 -0.12371 8 Singlet-A 8.5684 144.70 0.0041 0.000 56 57 -0.22085 56 58 0.60091 56 59 -0.21171 56 60 0.10015 9 Singlet-A 8.6332 143.61 0.0017 0.000 53 58 0.16636 55 58 0.64523 56 58 0.12504 10 Singlet-A 8.6560 143.23 0.0050 0.000 51 57 -0.16942 53 57 0.21949 53 58 0.53203 54 58 0.25597 55 58 -0.21003 11 Singlet-A 8.7556 141.60 0.0205 0.000 53 58 -0.21253 53 59 -0.10683 54 57 -0.22283 54 58 0.41512 54 59 0.31755 54 60 -0.11802 54 62 0.12243 56 59 -0.21176 12 Singlet-A 8.7772 141.26 0.0025 0.000 54 58 0.18612 54 59 0.10398 56 58 0.23593 56 59 0.56413 56 60 -0.20843 13 Singlet-A 8.8111 140.71 0.0193 0.000 54 59 -0.11104 55 59 0.65083 14 Singlet-A 8.8457 140.16 0.0044 0.000 49 57 -0.16798 51 58 -0.25768 52 58 0.18375 54 58 -0.34659 54 59 0.39629 54 61 0.11706 55 59 0.17470 15 Singlet-A 8.8663 139.84 0.0044 0.000 51 57 0.11473 51 58 0.51167 52 58 -0.23063 53 58 0.20313 54 58 -0.17205 54 59 0.25373 16 Singlet-A 8.9192 139.01 0.0058 0.000 49 57 0.10541 51 58 0.16576 52 57 -0.15152 52 58 0.39635 52 59 0.36893 52 61 0.14229 53 59 -0.21079 55 60 -0.11362 56 60 0.17110 17 Singlet-A 8.9256 138.91 0.0131 0.000 49 57 -0.13206 52 58 -0.18822 55 60 0.24235 56 59 0.19061 56 60 0.55205 18 Singlet-A 8.9454 138.60 0.0064 0.000 49 57 -0.14732 51 58 0.21271 51 59 0.12661 52 58 0.32836 53 59 0.50757 19 Singlet-A 8.9601 138.37 0.0370 0.000 49 57 -0.20002 51 59 0.12931 52 57 -0.11834 52 58 -0.26969 52 59 0.41419 52 61 0.14038 53 59 0.23913 55 60 -0.22122 20 Singlet-A 8.9701 138.22 0.0333 0.000 52 59 0.21070 55 60 0.57907 56 59 -0.16106 56 60 -0.22206 PT4930.800S Fri May 5 11:04:24 2023 -24.65412 -24.65301 -24.65079 -19.16454 -19.14156 -19.13402 -19.13164 -19.12927 -19.12802 -19.12465 -19.12088 -6.87257 -1.21033 -1.16676 -1.16502 -1.06547 -1.03238 -1.02859 -1.02235 -1.01723 -1.01003 -1.00666 -1.00062 -0.59774 -0.58291 -0.55290 -0.54868 -0.54523 -0.54132 -0.53573 -0.53297 -0.53192 -0.52004 -0.50953 -0.50260 -0.44557 -0.43712 -0.43047 -0.42752 -0.42286 -0.41142 -0.40861 -0.40356 -0.39739 -0.39393 -0.38861 -0.38067 -0.37746 -0.36700 -0.34395 -0.33531 -0.33164 -0.32795 -0.32665 -0.32306 -0.32168 -0.00560 0.01707 0.02422 0.03112 0.05446 0.06457 0.07905 0.08427 0.08807 0.10754 0.11373 0.12802 0.13073 0.13473 0.13746 0.14231 0.14588 0.16049 0.16310 0.16778 0.17105 0.17711 0.17795 0.18495 0.19450 0.20333 0.20979 0.21361 0.21586 0.22258 0.22725 0.23235 0.24011 0.24355 0.24776 0.25363 0.25771 0.26266 0.26658 0.27327 0.27581 0.28100 0.28786 0.28874 0.29077 0.29542 0.30153 0.30864 0.31075 0.31728 0.32081 0.33808 0.34605 0.34846 0.35891 0.38107 0.38560 0.40428 0.41622 0.41873 0.43561 0.44942 0.46096 0.47240 0.47727 0.49072 0.50514 0.51984 0.52642 0.52863 0.53865 0.55055 0.55668 0.56637 0.57101 0.58480 0.59540 0.60772 0.61567 0.62642 0.63419 0.64004 0.65008 0.66205 0.67620 0.69732 0.71581 0.77033 0.92934 0.94394 0.95516 0.96319 0.97302 0.97733 0.98403 0.99128 1.00319 1.01087 1.03107 1.04059 1.04835 1.05100 1.06468 1.07314 1.08496 1.08966 1.10268 1.10838 1.10917 1.12549 1.12783 1.13192 1.15773 1.18582 1.23037 1.24300 1.25441 1.26470 1.28765 1.29296 1.30375 1.30834 1.31971 1.32653 1.33236 1.34217 1.35668 1.35879 1.36211 1.36755 1.38226 1.38672 1.39820 1.40869 1.41813 1.42176 1.43137 1.44185 1.45330 1.46776 1.47236 1.48801 1.50263 1.51979 1.53779 1.55523 1.56933 1.57432 1.59521 1.60142 1.62097 1.63162 1.67018 1.67315 1.68448 1.68877 1.70636 1.72933 1.75319 1.76558 1.78854 1.79305 1.81288 1.85591 1.89884 1.96580 1.98326 2.02047 2.02325 2.03752 2.04647 2.04807 2.07903 2.11573 2.18555 2.23152 2.24045 2.25969 2.27781 2.29047 2.31746 2.35442 2.35543 2.37862 2.40791 2.42599 2.43226 2.47383 2.56862 2.59792 2.61537 2.63341 2.64455 2.68478 2.68882 2.71496 2.73194 2.75535 2.76921 2.79585 2.82086 2.86423 2.89580 2.91393 3.07590 3.08802 3.09360 3.10309 3.10762 3.11980 3.12158 3.13621 3.14396 3.15893 3.16676 3.17031 3.17904 3.21116 3.22006 3.27126 3.29825 3.30563 3.31193 3.31446 3.32507 3.33734 3.37147 3.47143 3.62263 3.67103 3.68328 3.69146 3.71168 3.73761 3.75823 3.77057 3.79521 3.79787 3.80657 3.82228 3.83103 3.83806 3.88356 3.88843 3.90023 3.90184 3.91614 3.92881 3.93720 3.94506 3.95224 3.95801 3.97344 4.08461 4.23655 4.25239 4.39185 4.64318 4.65361 4.99692 5.00248 5.01089 5.03032 5.03901 5.04434 5.05592 5.11156 5.35632 5.38129 5.39917 5.40219 5.43436 5.46321 5.47753 5.55733 5.61985 5.65056 5.66545 5.67068 5.67449 5.69414 5.71166 5.79373 6.31344 6.32293 6.35508 6.40546 6.42227 6.44435 6.46484 6.61451 6.64702 14.54874 49.87933 49.88229 49.89263 49.90604 49.92773 49.93435 49.94506 49.97218 66.82062 66.83586 66.85127 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 0.988145 -0.419173 -0.416988 -0.433057 -0.900068 0.576747 0.573329 0.307589 0.305216 -0.789073 0.347657 -0.861729 0.446468 0.459744 0.441050 -0.690900 0.388172 -0.704148 0.396589 -0.756492 0.395148 0.350923 -0.635837 0.311331 0.314130 -0.710329 0.306241 0.409317 -0.00000 4.3143 4.4932 -1.6182 6.4359 -93.1212 -73.0196 -70.9290 2.9203 -18.7645 11.4694 -14.0979 6.0037 8.0942 2.9203 -18.7645 11.4694 -19.8377 24.5841 -45.6486 41.0961 24.0267 4.8550 9.1370 8.8502 23.3216 6.8221 -2145.3687 -1184.0886 -671.3953 70.6952 -102.2349 110.3467 74.3889 -129.7930 40.7413 -560.2516 -353.8471 -245.7424 87.9755 -58.1207 5.1620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-120 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF27 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5581292 RMSD=1.865e-09 PG=C01 [X(B1F3H16O8)] 0 0.5831542124 -1.5974503733 -0.7274770469 0 -0.3451649989 -2.4374889683 -1.3382450762 0 1.8176557456 -2.2496143174 -0.5271494395 0 0.8088241977 -0.4533328888 -1.5272851254 0 0.0554521178 -1.2149592747 0.6148188856 0 0.6065605303 -0.4885939312 1.1269374505 0 -0.9295232983 -0.9724841792 0.6598870304 0 0.1280191068 1.3045075213 -1.5763760565 0 -2.4613158349 -0.1815124203 -2.3360048408 0 -2.4117113614 -0.4915643382 0.818418342 0 -2.9990481309 -1.1537195008 1.2055987157 0 1.4203893727 0.5182971883 1.8199305611 0 1.0441223343 1.3851354973 1.5464125198 0 -2.3790311328 0.2712980142 1.4550746741 0 2.2874509922 0.4209063419 1.3673138576 0 -0.4819304453 2.0571366917 -1.5256282206 0 -1.3606022198 1.6252044464 -1.6085030068 0 -2.7861174713 0.5056208711 -1.7400027442 0 -2.7279222894 0.1048488459 -0.8472164783 0 -0.013519601 2.722297466 1.0530475404 0 -0.2074165713 2.5658106155 0.0941042336 0 0.2486787223 3.647329188 1.1357091664 0 3.6942659972 -0.2675056555 0.4573026921 0 3.9867110149 0.3299659168 -0.2427062172 0 3.2072293984 -0.9703584547 -0.0022014751 0 -2.1463636643 1.6516664888 2.4206073347 0 -1.822488447 1.3859493464 3.2904935517 0 -1.382930577 2.0962309524 1.9875728502 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:.5832,-1.5975,-.7275;-.3452,-2.4375,-1.3382;1.8177,-2.2496,-.5271;.8088,-.4533,-1.5273;.0555,-1.215,.6148;.6066,-.4886,1.1269;-.9295,-.9725,.6599;.128,1.3045,-1.5764;-2.4613,-.1815,-2.336;-2.4117,-.4916,.8184;-2.999,-1.1537,1.2056;1.4204,.5183,1.8199;1.0441,1.3851,1.5464;-2.379,.2713,1.4551;2.2875,.4209,1.3673;-.4819,2.0571,-1.5256;-1.3606,1.6252,-1.6085;-2.7861,.5056,-1.74;-2.7279,.1048,-.8472;-.0135,2.7223,1.053;-.2074,2.5658,.0941;.2487,3.6473,1.1357;3.6943,-.2675,.4573;3.9867,.33,-.2427;3.2072,-.9704,-.0022;-2.1464,1.6517,2.4206;-1.8225,1.3859,3.2905;-1.3829,2.0962,1.9876; 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/ CONF27 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 942.1516008328 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) -0.0297280488 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.393011 0.000000 1.410476 2.317535 0.000000 1.414081 2.303107 2.290118 0.000000 1.492155 2.338703 2.340932 2.395048 0.000000 2.160778 3.283458 2.702582 2.662152 1.045750 0.000000 2.145590 2.545633 3.253784 2.841671 1.015383 1.676854 0.000000 3.057636 3.779305 4.072779 1.885712 3.339808 3.279042 3.362136 0.000000 3.723042 3.250084 5.085135 3.379605 4.013663 4.636608 3.456500 3.080576 0.000000 3.547111 3.564889 4.773766 3.984424 2.579079 3.034000 1.566301 3.925703 3.170012 0.000000 4.094613 3.893880 5.234887 4.739102 3.111711 3.667287 2.147925 4.853948 3.711778 0.966086 0.000000 3.415646 4.672037 3.650745 3.538634 2.513867 1.468464 3.014999 3.717963 5.729674 4.087523 4.764921 0.000000 3.778741 4.986364 4.255516 3.589282 2.933569 1.969335 3.199934 3.255389 5.460371 3.999345 4.786352 0.983767 0.000000 4.126778 4.390532 5.281704 4.425153 2.973499 3.098204 2.068910 4.067249 3.818912 0.994162 1.573955 3.824882 3.600966 0.000000 3.371430 4.735097 3.307776 3.365908 2.867773 1.926231 3.576439 3.756222 6.052129 4.818300 5.518394 0.982926 1.583566 4.669704 0.000000 3.889403 4.500609 4.983288 2.822855 3.946759 3.834275 3.762369 0.970085 3.096163 3.964150 4.909692 4.144829 3.495405 3.958889 4.326180 0.000000 3.865217 4.196383 5.126877 3.005549 3.874906 3.977500 3.475544 1.523113 2.237198 3.387549 4.280898 4.551188 3.974145 3.500824 4.859435 0.982597 0.000000 4.098794 3.844679 5.500642 3.726721 4.071867 4.551711 3.375086 3.026084 0.965850 2.771295 3.387524 5.510716 5.122969 3.229419 5.950100 2.786115 1.817375 0.000000 3.724968 3.518824 5.129154 3.644535 3.409782 3.920234 2.581908 3.182335 1.539342 1.797230 2.423129 4.949051 4.647248 2.334518 5.491631 3.052237 2.181880 0.980343 0.000000 4.710256 5.696636 5.529026 4.173607 3.962170 3.271052 3.826885 2.990657 5.090137 4.016875 4.894912 2.738945 1.774829 3.429966 3.269500 2.703963 3.178379 4.516867 4.222561 0.000000 4.316566 5.206112 5.260722 3.574476 3.825502 3.325461 3.655281 2.119884 4.305029 3.838110 4.781582 3.133774 2.251565 3.439904 3.527895 1.719779 2.261294 3.775980 3.646281 0.990786 0.000000 5.575935 6.595310 6.324613 4.921456 4.893926 4.151387 4.791372 3.585914 5.835829 4.930394 5.796782 3.410558 2.432885 4.290040 3.823616 3.185156 3.769546 5.229726 5.034016 0.965021 1.569282 0.000000 3.584895 4.924411 2.901649 3.506978 3.763435 3.167209 4.681609 4.396043 6.760263 6.120749 6.793068 2.764915 3.307664 6.178252 1.811397 5.174610 5.779412 6.886309 6.563910 4.800157 4.835568 5.259110 0.000000 3.941337 5.255869 3.382298 3.516058 4.310097 3.737831 5.165308 4.197369 6.798570 6.537638 7.286957 3.297870 3.601827 6.588518 2.342631 4.959613 5.668933 6.938585 6.745547 4.837776 4.764782 5.184382 0.965665 0.000000 2.793750 4.069028 1.960352 2.888865 3.220907 2.875853 4.189402 4.139393 6.180722 5.698698 6.325368 2.954498 3.553251 5.905224 2.158051 5.009636 5.493836 6.412384 6.090661 5.012233 4.916663 5.600973 0.970748 1.535017 0.000000 5.283698 5.839048 6.294657 5.361904 4.040595 3.719259 3.386296 4.611856 5.107357 2.689025 3.173879 3.790391 3.318803 1.700531 4.720478 4.302037 4.105101 4.362726 3.661902 2.750544 3.163509 3.371922 6.453739 6.815771 6.434748 0.000000 5.552646 6.182749 6.406432 5.789452 4.177394 3.754353 3.644130 5.243809 5.875587 3.159651 3.490129 3.664919 3.355485 2.218321 4.639130 5.044068 4.926535 5.197062 4.425118 3.172437 3.770601 3.747888 6.418369 6.880799 6.456941 0.965506 0.000000 4.988012 5.717748 5.954322 4.863979 3.862302 3.373439 3.374217 3.951142 5.004433 3.020264 3.712883 3.221270 2.567268 2.146195 4.082050 3.627108 3.626862 4.288799 3.716266 1.772169 2.277622 2.407016 5.805765 6.076750 5.867942 0.983863 1.547680 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:-1.5184,-1.0825,-.2428;-1.3364,-2.4427,-.482;-2.8424,-.6815,-.518;-1.2338,-.7807,1.1091;-.6201,-.3222,-1.1602;-.5753,.7096,-.9962;.3245,-.6796,-1.2651;.2698,-.1467,2.0541;1.4267,-2.8637,1.1767;1.8266,-1.0943,-1.4229;2.02,-1.5594,-2.2473;-.557,2.1563,-.7451;.1694,2.2952,-.0964;2.3385,-.2424,-1.4465;-1.4051,2.2869,-.2656;1.1874,-.0018,2.3337;1.6531,-.7748,1.945;2.1811,-2.272,1.0605;2.0878,-1.9307,.1462;1.6656,2.2106,.8546;1.5533,1.4304,1.4549;1.9715,2.9422,1.4046;-3.1039,2.0815,.3285;-3.1523,2.1603,1.2897;-3.1781,1.1298,.1523;3.0871,1.2782,-1.3077;2.846,1.8267,-2.0649;2.6226,1.6823,-.5403; 0.6180056 0.4635879 0.3704267 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= 3.57D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564306924631 -936.601620327489 -0.037313402859 -936.601789673944 -0.000169346455 -936.601947397033 -0.000157723089 -936.601957208000 -0.000009810967 -936.601958077383 -0.000000869383 -936.601958107001 -0.000000029618 -936.601958116751 -0.000000009750 -936.601958116846 -0.000000000094 -936.601958116881 -0.000000000036 -936.601958117 10 9.333964797426e+02 -4.104236842080e+03 1.292104399307e+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. PT2606.300S Fri May 5 11:09:51 2023 -24.65207 -24.65097 -24.64875 -19.16244 -19.14105 -19.13369 -19.13132 -19.12894 -19.12787 -19.12452 -19.12061 -6.86194 -1.20632 -1.16343 -1.16185 -1.06322 -1.03136 -1.02755 -1.02121 -1.01613 -1.00878 -1.00561 -0.99951 -0.59424 -0.58064 -0.55152 -0.54750 -0.54289 -0.53969 -0.53445 -0.53191 -0.53077 -0.51817 -0.50679 -0.49974 -0.44493 -0.43665 -0.42943 -0.42656 -0.42201 -0.41123 -0.40814 -0.40297 -0.39710 -0.39358 -0.38817 -0.38031 -0.37687 -0.36651 -0.34385 -0.33521 -0.33184 -0.32811 -0.32685 -0.32318 -0.32197 -0.00605 0.01634 0.02342 0.03022 0.05288 0.06296 0.07768 0.08223 0.08545 0.10537 0.11206 0.12602 0.12833 0.13294 0.13534 0.13910 0.14336 0.15902 0.16018 0.16537 0.16876 0.17413 0.17515 0.18121 0.19095 0.19774 0.20541 0.20826 0.21228 0.21812 0.22060 0.22514 0.23397 0.23712 0.24375 0.24636 0.24757 0.25538 0.25970 0.26483 0.26619 0.27491 0.27979 0.28164 0.28662 0.28973 0.29059 0.29174 0.30758 0.31000 0.31442 0.32518 0.33338 0.33760 0.35100 0.36917 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1.41309 1.42615 1.44565 1.45495 1.46204 1.46680 1.47147 1.47573 1.48579 1.51703 1.52352 1.52896 1.54085 1.55350 1.56208 1.57432 1.58596 1.59400 1.59582 1.60421 1.61147 1.63302 1.63721 1.64513 1.65596 1.68162 1.69706 1.70048 1.71636 1.72578 1.72937 1.75174 1.76727 1.78043 1.79820 1.80767 1.83129 1.85334 1.85949 1.89502 1.90832 1.92444 1.94618 1.99843 2.02737 2.06362 2.07830 2.08775 2.10398 2.12244 2.15125 2.16352 2.17600 2.20497 2.22073 2.24176 2.26676 2.27231 2.30148 2.33100 2.33644 2.34936 2.41807 2.43280 2.54562 2.57572 2.62057 2.65999 2.68376 2.71147 2.72526 2.73702 2.75568 2.77015 2.77857 2.79195 2.79609 2.82883 2.84367 2.87430 2.87935 2.91312 2.94457 2.95353 2.98491 3.02024 3.06276 3.11519 3.12690 3.14126 3.16399 3.17772 3.20092 3.21421 3.23855 3.26080 3.26255 3.27849 3.29672 3.31253 3.31980 3.32677 3.33575 3.35023 3.36640 3.38251 3.39645 3.40508 3.41462 3.42865 3.43950 3.45986 3.46665 3.46798 3.48939 3.49364 3.50399 3.51093 3.52167 3.53042 3.54947 3.55926 3.58117 3.58508 3.59909 3.61271 3.63329 3.67542 3.68820 3.70873 3.79688 3.80871 3.84971 3.85725 3.90863 3.93825 3.97011 4.02664 4.03701 4.04692 4.05181 4.06478 4.11140 4.13590 4.16162 4.16657 4.17105 4.17750 4.18650 4.19252 4.21606 4.24799 4.26792 4.28150 4.30338 4.31467 4.33761 4.34871 4.38622 4.41054 4.43640 4.45571 4.60304 4.63172 4.63872 4.65069 4.65380 4.65694 4.66450 4.67151 4.67581 4.71597 4.72031 4.72555 4.74789 4.75291 4.75851 4.78568 4.79684 4.81936 4.82481 4.85174 4.85590 4.87905 4.88419 4.88930 4.90535 4.91686 4.94071 4.95383 4.97008 5.00739 5.01768 5.01964 5.02856 5.06018 5.06781 5.06904 5.09494 5.12940 5.13730 5.14961 5.15575 5.17327 5.19312 5.20428 5.23891 5.25411 5.26699 5.26801 5.28506 5.29029 5.29632 5.31268 5.31768 5.32133 5.32455 5.33627 5.34476 5.35725 5.36926 5.38146 5.39366 5.41022 5.42013 5.43364 5.44706 5.45416 5.45712 5.46216 5.47875 5.49758 5.49959 5.53319 5.55483 5.56976 5.58001 5.58661 5.58943 5.60039 5.60622 5.62242 5.64036 5.66606 5.67803 5.68322 5.70451 5.71294 5.73466 5.74220 5.75367 5.77091 5.79191 5.79897 5.82366 5.83630 5.86855 5.91016 5.93027 5.95199 5.96217 6.08707 6.41223 6.45138 6.48287 6.49714 6.53668 6.58732 6.64167 6.64571 6.64722 6.65785 6.66498 6.72313 6.73263 6.74241 6.75718 6.76904 6.86027 6.89691 6.92165 6.93506 6.94626 6.94858 6.95713 6.96871 6.99176 6.99903 7.00908 7.01082 7.02642 7.05006 7.05393 7.07890 7.08614 7.12509 7.15050 7.16704 7.17617 7.21832 7.35644 7.37164 7.39988 7.43649 7.45235 7.64867 8.03352 8.06516 14.36045 14.36974 14.38077 14.38382 14.38481 14.39509 14.40145 14.40241 14.41271 14.41998 14.42580 14.43825 14.44490 14.44673 14.45388 14.45421 14.46685 14.47154 14.47638 14.48322 14.49371 14.51170 14.51556 14.59893 14.66567 14.66975 14.67532 14.67660 14.68480 14.68996 14.72516 14.77894 14.94682 15.03337 15.03588 15.05317 15.06583 15.07980 15.08133 15.09502 16.00043 19.32372 19.33812 19.36314 19.36778 19.38417 19.39428 19.39848 19.40809 19.44366 19.46239 19.51727 19.53892 19.58234 19.60552 19.65395 50.00033 50.02054 50.02563 50.03954 50.05813 50.06962 50.08950 50.12534 66.98550 67.06625 67.07332 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 1.258003 -0.435622 -0.420150 -0.504814 -1.216747 0.719383 0.667556 0.359907 0.283437 -0.839263 0.305524 -0.986483 0.481062 0.532596 0.479996 -0.792825 0.422571 -0.732426 0.449548 -0.773003 0.466133 0.311917 -0.655064 0.283854 0.350454 -0.778225 0.287674 0.475008 -0.00000 4.4364 4.5273 -1.6408 6.5476 -91.5480 -72.4008 -70.2296 2.4222 -18.0090 11.0565 -13.4885 5.6586 7.8299 2.4222 -18.0090 11.0565 -16.4427 25.6117 -44.1793 39.7072 23.8970 4.5491 9.8753 8.7463 22.7276 6.7779 -2119.5796 -1178.5016 -664.7852 64.5201 -97.7775 104.4135 71.5414 -125.3349 39.9476 -552.3572 -350.4994 -244.2861 83.9859 -54.8622 4.2071 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-120 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF27water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6019581 RMSD=2.259e-09 Dipole=-0.6134977,1.604342,1.9197743 Quadrupole=-0.045717,-1.2760523,1.3217693,14.8707146,-9.980936,1.9287322 PG=C01 [X(B1F3H16O8)] 0 0.5831542124 -1.5974503733 -0.7274770469 0 -0.3451649989 -2.4374889683 -1.3382450762 0 1.8176557456 -2.2496143174 -0.5271494395 0 0.8088241977 -0.4533328888 -1.5272851254 0 0.0554521178 -1.2149592747 0.6148188856 0 0.6065605303 -0.4885939312 1.1269374505 0 -0.9295232983 -0.9724841792 0.6598870304 0 0.1280191068 1.3045075213 -1.5763760565 0 -2.4613158349 -0.1815124203 -2.3360048408 0 -2.4117113614 -0.4915643382 0.818418342 0 -2.9990481309 -1.1537195008 1.2055987157 0 1.4203893727 0.5182971883 1.8199305611 0 1.0441223343 1.3851354973 1.5464125198 0 -2.3790311328 0.2712980142 1.4550746741 0 2.2874509922 0.4209063419 1.3673138576 0 -0.4819304453 2.0571366917 -1.5256282206 0 -1.3606022198 1.6252044464 -1.6085030068 0 -2.7861174713 0.5056208711 -1.7400027442 0 -2.7279222894 0.1048488459 -0.8472164783 0 -0.013519601 2.722297466 1.0530475404 0 -0.2074165713 2.5658106155 0.0941042336 0 0.2486787223 3.647329188 1.1357091664 0 3.6942659972 -0.2675056555 0.4573026921 0 3.9867110149 0.3299659168 -0.2427062172 0 3.2072293984 -0.9703584547 -0.0022014751 0 -2.1463636643 1.6516664888 2.4206073347 0 -1.822488447 1.3859493464 3.2904935517 0 -1.382930577 2.0962309524 1.9875728502