Gaussian 16 GINC-CIBELES2-135 LAMSABHI Optimization 9Agua-BF3 CONF305 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7279,-1.9006,-.5876;-2.005,-1.6839,-1.0896;-.6304,-1.341,.6988;-.4398,-3.2571,-.5226;.2526,-1.2644,-1.517;1.2445,-1.4277,-1.2785;.1228,-.2287,-1.7274;.8007,1.0101,2.6279;-3.0897,.8576,-1.6571;2.4367,.2811,1.5683;-.0073,1.1326,-2.0411;-.9353,1.3852,-1.8494;2.6779,-1.6191,-.9184;2.7268,-2.4381,-.4124;.5476,1.6464,-1.4059;2.8736,-.9002,-.2686;-2.6223,1.6538,-1.379;-3.0994,2.3833,-1.7903;1.2643,.1479,2.7534;.6721,-.4936,2.3464;3.0193,.4226,.7757;3.9,.6082,1.118;1.5068,2.4437,-.2409;2.1519,1.7772,.084;2.0324,3.1772,-.5767;-2.3401,1.308,1.3867;-2.4784,1.5171,.445;-2.0067,.4048,1.3732;.0152,2.5008,2.1832;-.8515,2.1382,1.9026;.4988,2.6363,1.3502; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212133/Gau-29795.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212133/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF3 #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 9Agua-BF3 CONF305 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 -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 R30 R31 R32 R33 1 1 1 1 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 19 21 12 15 17 14 16 23 21 18 27 20 22 24 24 25 31 27 28 30 30 31 1.3892 1.4063 1.3883 1.4933 1.0331 1.0648 1.4903 1.403 0.987 1.7427 0.9642 1.6723 0.9938 0.9806 0.9877 1.7719 0.964 0.9886 1.7067 1.6916 0.9638 1.8347 0.9633 0.963 1.7509 0.9828 0.9628 1.8933 0.9745 0.9628 1.7808 0.9806 0.9727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 12 12 18 8 8 10 10 10 10 16 16 22 15 15 15 24 24 25 27 27 28 8 8 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 27 18 27 27 10 20 20 16 22 24 22 24 24 24 25 31 25 31 31 28 30 30 30 31 31 109.4018 111.1095 108.197 109.3649 110.7473 108.0107 114.7962 117.2185 108.4447 107.0981 107.9885 105.7841 106.5451 104.8218 105.2333 105.0515 105.1885 105.2609 118.2099 100.2521 121.2995 99.7649 103.8413 100.641 109.3008 106.2634 97.7501 116.674 108.567 116.3873 106.1226 115.1239 108.7826 105.8766 98.0822 120.4178 103.6998 107.372 98.7387 98.925 96.524 104.2326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 5 19 19 11 11 13 21 17 26 23 5 5 19 19 11 11 13 21 17 26 23 6 7 8 10 12 15 16 24 27 30 31 6 7 8 10 12 15 16 24 27 30 31 13 11 29 21 17 23 21 23 26 29 29 13 11 29 21 17 23 21 23 26 29 29 8 8 1 1 1 3 3 1 1 5 1 8 8 1 1 1 3 3 1 1 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.5918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.2059 174.3733 174.4969 172.8225 176.3267 174.841 170.4953 171.0502 175.2345 168.2971 181.1348 178.1105 185.135 172.6999 178.6985 179.053 185.4536 173.6823 180.4459 184.1184 172.1346 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 7 7 7 12 12 12 6 6 6 14 14 14 9 9 12 12 18 18 8 8 8 20 20 20 10 10 20 20 10 10 10 16 16 16 22 22 22 15 15 24 24 25 25 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 23 23 23 23 23 23 21 21 21 21 21 21 26 26 26 26 26 26 21 21 21 21 21 21 29 29 29 29 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 27 9 18 27 24 25 31 24 25 31 10 22 24 10 22 24 28 30 28 30 28 30 16 22 24 16 22 24 30 31 30 31 15 25 31 15 25 31 15 25 31 8 30 8 30 8 30 8 31 8 31 -175.4457 55.5385 64.6566 -64.3592 -55.0796 175.9046 -21.0422 92.929 -153.4044 -39.4332 25.864 -85.259 158.4691 47.3461 -38.4188 -155.6714 69.6913 -151.7073 91.04 -43.5972 21.7928 138.5279 -82.1882 135.2778 -107.9871 31.2969 63.8979 -174.133 -40.353 -47.3947 74.5744 -151.6457 48.1852 150.1277 -59.5976 42.3449 167.4741 -90.5834 -123.8987 106.4025 -13.2541 -18.5438 -148.2425 92.1009 115.989 10.9347 13.7712 -91.2832 -97.7602 137.508 12.3388 14.1146 -110.6172 124.2137 150.5981 25.8663 -99.3029 92.3131 -6.3743 -16.0609 -114.7482 -128.7581 132.5545 -119.5098 -21.5087 -12.7937 85.2075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1083.8444017303 31 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= 394 RedAO= T EigKep= 1.66D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 32 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00198 0.00257 0.00288 0.00325 0.00369 0.00400 0.00464 0.00537 0.00667 0.00903 0.01158 0.01339 0.01484 0.01673 0.01933 0.02165 0.02229 0.02542 0.02886 0.03092 0.03245 0.03959 0.04073 0.04133 0.04378 0.04486 0.04607 0.04765 0.05067 0.05263 0.05363 0.05589 0.05715 0.05829 0.06068 0.06113 0.06160 0.06287 0.06490 0.06865 0.07074 0.07200 0.07264 0.07614 0.07728 0.07892 0.08146 0.08429 0.08982 0.09245 0.09643 0.09849 0.10180 0.11337 0.11564 0.12071 0.12558 0.12826 0.13629 0.19779 0.24145 0.25424 0.29850 0.34375 0.34652 0.39946 0.41985 0.44146 0.45474 0.46917 0.47715 0.47993 0.48963 0.49536 0.49574 0.50824 0.51089 0.52244 0.54533 0.54674 0.54783 0.54813 0.54851 0.55418 0.56083 0.65658 -1.28484355e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.65917 2.69539 2.63156 2.80448 1.93975 1.97316 2.88399 2.77698 1.86075 3.41768 1.83396 3.26332 1.87298 1.85115 1.86116 3.43666 1.82579 1.86695 3.31641 3.28167 1.82450 3.51898 1.83196 1.82468 3.40138 1.85781 1.82395 3.50459 1.84518 1.83238 3.41636 1.85534 1.84654 1.89666 1.94409 1.88535 1.90783 1.93166 1.89843 2.03114 2.03338 1.91222 1.82624 1.90853 1.87610 1.92203 1.83791 1.84657 1.72009 1.85290 1.70656 2.18952 1.64661 2.23654 1.73096 1.81431 1.79079 1.76510 1.85743 1.68926 2.04651 1.97323 2.05879 1.87151 2.04919 1.73061 1.85681 1.78120 2.14470 1.80050 1.91543 1.72007 1.64868 1.65950 1.83418 3.15661 3.18368 3.01345 2.98848 2.84713 3.09458 3.00044 2.91363 2.83358 3.06088 2.99145 3.20896 3.14224 3.24900 3.02009 3.26201 3.03602 3.25385 3.00972 3.12680 3.29882 2.99322 -3.03239 0.95264 1.17638 -1.12177 -0.91984 3.06518 -0.33877 1.67417 -2.71028 -0.69735 0.39650 -1.59661 2.75402 0.76091 -0.33237 -2.29997 1.37811 -2.30743 2.00817 -0.59695 0.41397 2.47950 -1.42702 2.38448 -1.83317 0.54350 1.06173 3.08649 -0.70042 -0.94706 1.07770 -2.70921 0.50249 2.24409 -1.21927 0.52233 2.51969 -2.02190 -2.28559 1.81964 -0.30191 -0.44291 -2.62087 1.54077 2.14191 0.30448 0.32877 -1.50865 -1.54520 2.48922 0.20904 0.25090 -1.99787 2.00514 2.79852 0.54974 -1.73043 1.55974 -0.07913 -0.34194 -1.98081 -2.39356 2.25076 -2.13013 -0.47579 -0.27000 1.38434 -0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 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-0.00000 -0.00015 -0.00007 0.00021 -0.00010 0.00020 0.00013 -0.00026 -0.00003 -0.00003 -0.00027 0.00000 0.00025 0.00015 0.00013 0.00010 -0.00024 -0.00012 0.00016 -0.00007 -0.00011 0.00018 0.00004 0.00027 0.00006 0.00033 0.00012 0.00029 0.00008 -0.00016 -0.00010 -0.00044 -0.00038 0.00003 -0.00002 0.00019 0.00014 -0.00004 -0.00007 0.00004 -0.00024 -0.00027 -0.00016 0.00018 -0.00017 0.00012 0.00028 -0.00007 0.00022 -0.00007 -0.00013 -0.00016 0.00007 0.00001 -0.00002 0.00002 0.00018 0.00006 0.00022 0.00030 0.00046 -0.00008 0.00016 0.00017 -0.00011 0.00014 0.00014 -0.00004 -0.00005 -0.00000 -0.00001 -0.00005 0.00041 -0.00011 0.00003 0.00049 -0.00003 -0.00003 0.00042 -0.00010 -0.00025 -0.00046 -0.00002 -0.00023 -0.00035 -0.00057 0.00020 0.00014 0.00021 0.00016 -0.00002 0.00008 -0.00003 -0.00006 -0.00000 -0.00005 -0.00002 0.00009 -0.00000 0.00018 0.00001 0.00011 -0.00002 -0.00000 -0.00001 0.00008 0.00000 -0.00001 0.00022 0.00011 -0.00001 -0.00016 0.00000 -0.00000 0.00003 -0.00001 -0.00001 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0.00007 0.00034 0.00037 0.00008 0.00007 0.00009 -0.00019 0.00035 0.00038 0.00009 -0.00005 0.00006 -0.00002 0.00009 -0.00027 -0.00016 0.00023 0.00004 0.00024 0.00005 -0.00001 0.00013 -0.00009 -0.00004 0.00002 0.00002 -0.00015 -0.00016 -0.00004 0.00055 0.00001 0.00012 -0.00001 0.00003 0.00000 -0.00032 0.00000 -0.00003 0.00009 0.00026 -0.00002 -0.00019 0.00001 0.00001 -0.00026 0.00002 -0.00000 0.00014 0.00000 0.00002 0.00010 -0.00002 -0.00001 -0.00009 0.00007 0.00000 0.00001 -0.00004 0.00004 0.00029 0.00011 0.00001 -0.00012 0.00022 0.00003 -0.00011 0.00014 0.00004 -0.00032 0.00008 -0.00002 -0.00027 0.00010 0.00031 0.00000 0.00001 0.00003 -0.00023 -0.00004 0.00016 -0.00017 0.00032 -0.00005 -0.00026 -0.00032 -0.00027 0.00004 0.00019 0.00059 -0.00002 0.00019 0.00012 0.00011 -0.00021 0.00004 -0.00008 -0.00012 0.00001 0.00002 0.00043 0.00012 -0.00035 -0.00011 0.00034 -0.00023 0.00027 0.00031 0.00030 0.00021 0.00006 -0.00024 -0.00028 0.00004 -0.00029 -0.00038 0.00020 0.00017 0.00040 -0.00006 0.00053 0.00007 0.00051 0.00005 0.00021 0.00023 -0.00030 -0.00029 -0.00039 -0.00048 0.00002 -0.00007 -0.00010 0.00006 -0.00013 -0.00040 -0.00024 -0.00043 0.00018 -0.00023 0.00012 0.00023 -0.00018 0.00017 -0.00006 -0.00038 -0.00018 0.00006 -0.00026 -0.00005 -0.00024 -0.00003 0.00008 0.00029 0.00018 0.00039 -0.00040 -0.00003 -0.00006 -0.00039 -0.00001 -0.00005 0.00010 0.00007 0.00009 0.00006 0.00029 0.00078 -0.00003 0.00010 0.00059 -0.00022 0.00032 0.00080 -0.00000 -0.00030 -0.00041 -0.00004 -0.00014 -0.00062 -0.00073 0.00042 0.00018 0.00046 0.00021 2.65916 2.69552 2.63146 2.80444 1.93977 1.97318 2.88384 2.77682 1.86071 3.41823 1.83398 3.26344 1.87297 1.85118 1.86117 3.43634 1.82579 1.86692 3.31649 3.28193 1.82449 3.51879 1.83197 1.82468 3.40112 1.85783 1.82395 3.50473 1.84518 1.83241 3.41645 1.85532 1.84653 1.89657 1.94416 1.88535 1.90785 1.93162 1.89847 2.03143 2.03349 1.91223 1.82612 1.90876 1.87613 1.92192 1.83805 1.84661 1.71977 1.85298 1.70654 2.18925 1.64671 2.23686 1.73097 1.81431 1.79081 1.76487 1.85740 1.68942 2.04634 1.97355 2.05874 1.87125 2.04888 1.73034 1.85685 1.78139 2.14529 1.80048 1.91561 1.72019 1.64879 1.65929 1.83423 3.15653 3.18356 3.01346 2.98850 2.84756 3.09471 3.00010 2.91352 2.83392 3.06066 2.99172 3.20928 3.14253 3.24921 3.02016 3.26176 3.03574 3.25389 3.00943 3.12642 3.29901 2.99339 -3.03199 0.95259 1.17691 -1.12170 -0.91934 3.06523 -0.33855 1.67439 -2.71058 -0.69763 0.39611 -1.59709 2.75404 0.76084 -0.33247 -2.29990 1.37798 -2.30783 2.00792 -0.59738 0.41415 2.47928 -1.42690 2.38471 -1.83335 0.54366 1.06166 3.08610 -0.70060 -0.94700 1.07744 -2.70926 0.50225 2.24406 -1.21919 0.52262 2.51986 -2.02151 -2.28599 1.81961 -0.30197 -0.44330 -2.62089 1.54072 2.14201 0.30455 0.32886 -1.50859 -1.54491 2.48999 0.20901 0.25100 -1.99729 2.00492 2.79883 0.55055 -1.73043 1.55944 -0.07953 -0.34198 -1.98095 -2.39418 2.25003 -2.12971 -0.47561 -0.26955 1.38455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.001569 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.309343e-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 R30 R31 R32 R33 1 1 1 1 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 19 21 12 15 17 14 16 23 21 18 27 20 22 24 24 25 31 27 28 30 30 31 1.4072 1.4263 1.3926 1.4841 1.0265 1.0442 1.5261 1.4695 0.9847 1.8086 0.9705 1.7269 0.9911 0.9796 0.9849 1.8186 0.9662 0.9879 1.755 1.7366 0.9655 1.8622 0.9694 0.9656 1.7999 0.9831 0.9652 1.8545 0.9764 0.9697 1.8079 0.9818 0.9771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 12 12 18 8 8 10 10 10 10 16 16 22 15 15 15 24 24 25 27 27 28 8 8 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 27 18 27 27 10 20 20 16 22 24 22 24 24 24 25 31 25 31 31 28 30 30 30 31 31 108.6703 111.3882 108.0225 109.3109 110.6759 108.7722 116.3756 116.5039 109.5621 104.6359 109.3509 107.4926 110.1242 105.3044 105.8008 98.554 106.1631 97.7788 125.4501 94.3437 128.1446 99.1768 103.9523 102.6045 101.133 106.423 96.7875 117.2565 113.0577 117.9599 107.2295 117.4101 99.1565 106.3876 102.0555 122.8823 103.1609 109.7458 98.5525 94.4625 95.0825 105.0911 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 5 5 19 19 11 11 13 21 17 26 23 5 5 19 19 11 11 13 21 17 26 6 7 8 10 12 15 16 24 27 30 31 6 7 8 10 12 15 16 24 27 30 13 11 29 21 17 23 21 23 26 29 29 13 11 29 21 17 23 21 23 26 29 8 8 1 1 1 3 3 1 1 5 1 8 8 1 1 1 3 3 1 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.8604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.4111 172.658 171.2275 163.1285 177.3066 171.9127 166.9389 162.352 175.3758 171.3977 183.86 180.0368 186.154 173.0386 186.8993 173.9513 186.432 172.444 179.1527 189.0082 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 7 7 7 12 12 12 6 6 6 14 14 14 9 9 12 12 18 18 8 8 8 20 20 20 10 10 20 20 10 10 10 16 16 16 22 22 22 15 15 24 24 25 25 27 27 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 23 23 23 23 23 23 21 21 21 21 21 21 26 26 26 26 26 26 21 21 21 21 21 21 29 29 29 29 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 27 9 18 27 24 25 31 24 25 31 10 22 24 10 22 24 28 30 28 30 28 30 16 22 24 16 22 24 30 31 30 31 15 25 31 15 25 31 15 25 31 8 30 8 30 8 30 8 31 8 -173.7429 54.5824 67.4018 -64.2729 -52.7032 175.6221 -19.4098 95.9228 -155.2877 -39.9551 22.718 -91.4788 157.7937 43.5969 -19.0437 -131.7784 78.9597 -132.2059 115.0594 -34.2025 23.7186 142.0651 -81.762 136.6206 -105.033 31.14 60.8326 176.8426 -40.1313 -54.2625 61.7475 -155.2264 28.7907 128.5769 -69.859 29.9272 144.3674 -115.8464 -130.9545 104.2575 -17.2981 -25.3771 -150.165 88.2793 122.7223 17.4456 18.8372 -86.4395 -88.5333 142.6216 11.9772 14.3754 -114.4698 114.8859 160.3431 31.498 -99.1463 89.3666 -4.5335 -19.5917 -113.4918 -137.1411 128.9588 -122.0477 -27.2608 -15.47 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0329251136 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7279,-1.9006,-.5876;-2.005,-1.6839,-1.0896;-.6304,-1.341,.6988;-.4398,-3.2571,-.5226;.2526,-1.2644,-1.517;1.2445,-1.4277,-1.2785;.1228,-.2287,-1.7274;.8007,1.0101,2.6279;-3.0897,.8576,-1.6571;2.4367,.2811,1.5684;-.0073,1.1326,-2.0411;-.9353,1.3852,-1.8494;2.6779,-1.6191,-.9184;2.7267,-2.4381,-.4124;.5476,1.6464,-1.4059;2.8736,-.9002,-.2686;-2.6223,1.6538,-1.379;-3.0994,2.3833,-1.7903;1.2643,.1479,2.7534;.6721,-.4936,2.3464;3.0193,.4226,.7757;3.9,.6082,1.1181;1.5068,2.4437,-.2409;2.1519,1.7772,.084;2.0324,3.1772,-.5767;-2.3401,1.308,1.3867;-2.4784,1.5171,.445;-2.0067,.4048,1.3731;.0152,2.5008,2.1832;-.8515,2.1382,1.9026;.4988,2.6363,1.3502; 0.000000 1.389209 0.000000 1.406260 2.281535 0.000000 1.388263 2.290491 2.280245 0.000000 1.493321 2.335723 2.386507 2.332226 0.000000 2.142766 3.265069 2.726293 2.599052 1.033132 0.000000 2.195087 2.655622 2.773329 3.307517 1.064810 1.702144 0.000000 4.598795 5.380509 3.361170 5.447346 4.759639 4.626030 4.578585 0.000000 3.785423 2.820977 4.053636 5.023924 3.961453 4.914322 3.391879 5.789625 0.000000 4.407154 5.536679 3.576963 5.016475 4.083886 3.527887 4.059086 2.081016 6.424673 0.000000 3.439818 3.581754 3.743549 4.665022 2.467326 2.950176 1.402978 4.740055 3.118295 4.441467 0.000000 3.525881 3.337849 3.744154 4.853559 2.922635 3.604101 1.933646 4.816779 2.226350 4.926520 0.980633 0.000000 3.433371 4.686459 3.692904 3.543922 2.523098 1.490269 3.019304 4.797199 6.320132 3.138948 4.005334 4.790363 0.000000 3.500622 4.839117 3.702574 3.272567 2.952850 1.992083 3.659472 4.984333 6.800136 3.376651 4.783123 5.485767 0.963994 0.000000 3.857208 4.207994 3.839573 5.079329 2.927782 3.154623 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5.270902 0.000000 3.725357 3.284273 3.169313 5.011121 4.185263 4.918872 3.687022 3.922098 2.213304 5.281257 3.463285 2.699622 6.169520 6.609597 3.561423 5.994772 1.862164 2.573081 4.481070 3.987668 5.777194 6.646832 4.397574 4.895229 5.160995 0.976425 0.000000 2.957257 2.988381 1.950343 4.076474 3.706818 4.269618 3.530173 2.962734 2.924222 4.396123 3.830034 3.371354 5.392255 5.652181 3.835998 5.208309 2.996906 3.845391 3.307179 2.697475 5.061154 5.901764 4.440491 4.642317 5.343761 0.969656 1.524724 0.000000 5.125877 5.554544 4.060752 6.268663 5.107654 5.241166 4.576603 1.808557 5.077794 3.411748 4.232316 4.116160 5.777424 6.213410 3.533511 5.110893 4.645771 5.422912 2.784702 3.108335 3.989535 4.540158 2.817536 3.116605 3.477499 2.780588 3.274096 3.030653 0.000000 4.571468 4.818231 3.524905 5.769558 4.735140 5.043924 4.217119 2.123942 4.251879 3.843366 3.924038 3.618754 5.817943 6.240818 3.418847 5.290727 3.841836 4.616338 3.007545 3.033742 4.452322 5.132326 3.209268 3.589128 3.958065 1.807857 2.326911 2.174851 0.981802 0.000000 5.011566 5.475564 4.152989 6.201085 4.717501 4.805016 4.070949 2.130450 4.943165 3.102749 3.563549 3.596164 5.292848 5.849548 2.748655 4.606702 4.472305 5.249681 2.988537 3.276695 3.462292 4.052121 1.854549 2.273202 2.512885 3.201068 3.454519 3.378877 0.977149 1.555090 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7578,-1.0415,-.3563;2.816,-.1761,-.0224;.9435,-.4081,-1.3413;2.2305,-2.2514,-.8583;.9765,-1.3086,.8768;.2285,-2.0074,.8003;.6232,-.4736,1.3946;-1.9672,.6947,-1.7789;2.6389,1.6097,.8206;-2.6478,-.985,-.6791;.1636,.6869,2.1702;.7299,1.4268,1.8677;-.9156,-3.0173,.7826;-.7968,-3.6414,.0547;-.7639,.9016,1.9177;-1.7226,-2.4933,.5586;2.0921,2.3594,1.105;2.6852,2.9641,1.5685;-1.8715,-.251,-2.0359;-.9353,-.4437,-1.8737;-2.9553,-1.3238,.2001;-3.8528,-1.6541,.0666;-2.4411,1.0907,1.4368;-2.7494,.2178,1.106;-3.0703,1.362,2.1166;.737,2.4844,-1.3515;1.191,2.6377,-.5007;.8604,1.534,-1.4994;-2.0238,2.3487,-1.0495;-1.053,2.4867,-1.0977;-2.1915,2.0361,-.139; 0.4959220 0.4291126 0.3345130 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.66D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -2.11552176e+00 4.05607573e-02 2.89793636e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.004872325 0.004504703 -0.003775428 -0.008299935 0.002438278 -0.003719713 0.000933562 0.005695934 0.008512008 0.002542713 -0.009652775 0.000391127 0.001603591 0.000510651 -0.000913787 -0.004917644 0.000555798 -0.000414250 -0.000227901 -0.004504704 0.001503504 -0.000489969 0.001392110 0.000275778 -0.001531101 -0.002558291 -0.000730959 0.000155237 0.000107416 0.000300727 0.000183116 0.002335351 -0.001919671 -0.001548608 0.000622077 0.000350657 0.002213060 -0.000612229 -0.001150283 0.000820962 -0.002511346 0.000805155 0.000461136 0.000599239 0.000368593 0.000500504 0.001314284 0.000768125 0.001689229 -0.000251707 0.001286923 -0.001048152 0.002444610 -0.000905138 0.001121484 -0.000012147 0.002172942 -0.002949182 -0.003780030 -0.001889750 -0.000311751 0.000074599 -0.001080341 0.002661672 0.000589136 0.000602728 -0.002165121 0.000792603 0.001100881 0.001657407 -0.001658799 0.000615079 0.001170879 0.002371779 -0.001140480 -0.000843618 0.002102890 0.002772330 -0.000610367 0.000803564 -0.003380949 0.002058583 -0.005399418 -0.000002179 0.000298731 0.001328798 0.002678766 -0.002176752 -0.000200900 -0.000308459 0.002175911 0.000558527 -0.003173937 0.009652775 0.002555399 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04381168287 -1013.04381269107 -0.000001008200 -1013.04381268878 0.000000002291 -1013.04381270392 -0.000000015141 -1013.04381270411 -0.000000000194 -1013.04381270415 -0.000000000037 -1013.04381270 6 1.009740266575e+03 -4.588260895383e+03 1.471511348298e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT29337.200S Fri Sep 30 00:11:53 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.996968 -0.430573 -0.447980 -0.434475 -0.951802 0.569864 0.586974 0.403063 0.315316 0.427481 -0.802468 0.404799 -0.757901 0.324453 0.436285 0.457344 -0.644919 0.350916 -0.722323 0.324862 -0.766236 0.347063 -0.739634 0.406128 0.346642 -0.685373 0.387202 0.303493 -0.774913 0.406553 0.363190 -0.00000 -24.65866 -24.65577 -24.65080 -19.16266 -19.14218 -19.13710 -19.13433 -19.13404 -19.12913 -19.12205 -19.12161 -19.11212 -6.87432 -1.21216 -1.16887 -1.16700 -1.06372 -1.03355 -1.03228 -1.02540 -1.01663 -1.01331 -1.00906 -1.00606 -0.99270 -0.59924 -0.58306 -0.55739 -0.55257 -0.54804 -0.54433 -0.53976 -0.53355 -0.52942 -0.52427 -0.52114 -0.51126 -0.50383 -0.44380 -0.43679 -0.43440 -0.43112 -0.42474 -0.41938 -0.40705 -0.40582 -0.40010 -0.39516 -0.39423 -0.38715 -0.38077 -0.37723 -0.37141 -0.33927 -0.33765 -0.33422 -0.33298 -0.32964 -0.32377 -0.32041 -0.31339 -0.00493 0.01782 0.02418 0.03332 0.05262 0.06294 0.07388 0.08153 0.08893 0.10115 0.10896 0.11724 0.11983 0.12684 0.13531 0.13956 0.14306 0.15270 0.15657 0.16314 0.16805 0.17370 0.18017 0.18408 0.18679 0.19362 0.19616 0.20141 0.20714 0.21008 0.22349 0.22600 0.22969 0.23454 0.23753 0.24206 0.24663 0.25161 0.25511 0.26077 0.26686 0.27037 0.27310 0.27543 0.27931 0.28047 0.28696 0.29219 0.29353 0.29566 0.30081 0.30463 0.31160 0.31906 0.32107 0.32590 0.33860 0.35081 0.36451 0.38202 0.39043 0.40060 0.40891 0.41809 0.44110 0.44699 0.45405 0.46236 0.47147 0.49516 0.50385 0.50747 0.51183 0.52292 0.52563 0.53251 0.54894 0.55709 0.56727 0.57209 0.57826 0.58266 0.58953 0.59941 0.60924 0.61558 0.62511 0.64341 0.65048 0.67045 0.67541 0.68359 0.69777 0.71371 0.72575 0.78364 0.93544 0.95375 0.96150 0.96846 0.97162 0.98534 0.99162 1.00147 1.01026 1.01481 1.02524 1.03287 1.04934 1.05485 1.06137 1.06432 1.06721 1.07415 1.07936 1.09222 1.10229 1.10699 1.11497 1.12196 1.13403 1.14070 1.15344 1.15496 1.17898 1.24428 1.24815 1.25909 1.26610 1.28260 1.28901 1.29851 1.30818 1.31942 1.32972 1.33143 1.33449 1.34699 1.35416 1.36156 1.36628 1.37092 1.38098 1.39051 1.39632 1.40830 1.41825 1.42247 1.44408 1.44904 1.46206 1.47003 1.47557 1.48229 1.48480 1.50394 1.52500 1.52778 1.54382 1.54770 1.55935 1.58380 1.59181 1.60830 1.61803 1.62162 1.64049 1.67072 1.67661 1.69038 1.70928 1.72534 1.74137 1.75145 1.78076 1.79119 1.79927 1.82959 1.84119 1.87809 1.90161 1.97282 2.00711 2.02143 2.02974 2.03834 2.04406 2.09552 2.12106 2.16810 2.18660 2.21085 2.22495 2.24376 2.28222 2.30575 2.30966 2.32320 2.35694 2.37127 2.37548 2.39266 2.40595 2.41798 2.44774 2.48527 2.53403 2.58578 2.59388 2.63598 2.65951 2.68474 2.70353 2.71756 2.72233 2.73767 2.76322 2.77215 2.78026 2.82700 2.83374 2.85280 2.87332 2.91510 3.06676 3.07675 3.09656 3.09955 3.10162 3.11300 3.12304 3.12996 3.13717 3.14667 3.16093 3.17436 3.17998 3.18636 3.20500 3.22172 3.23397 3.27337 3.29007 3.29646 3.30808 3.32378 3.33053 3.33792 3.37141 3.38052 3.47163 3.61962 3.67822 3.68821 3.69798 3.70105 3.72092 3.72971 3.77330 3.78308 3.79716 3.80136 3.81557 3.82431 3.82716 3.83341 3.87898 3.89030 3.91463 3.92195 3.92408 3.92963 3.93564 3.93916 3.95066 3.95830 3.96229 3.97353 4.08314 4.23446 4.25062 4.39421 4.64875 4.65460 4.98917 5.00709 5.01346 5.03373 5.04363 5.05162 5.05800 5.07940 5.09162 5.35440 5.37042 5.38960 5.41973 5.44106 5.45961 5.47423 5.50584 5.57617 5.62813 5.65236 5.66067 5.66630 5.67223 5.70831 5.71703 5.75457 5.81086 6.32368 6.32809 6.35251 6.39964 6.43081 6.44672 6.51038 6.62687 6.66654 14.55420 49.87887 49.89672 49.91048 49.92126 49.92521 49.93217 49.94368 49.95592 49.97302 66.82773 66.84553 66.84762 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 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.995711 -0.425359 -0.450343 -0.405485 -0.915498 0.591990 0.569267 0.381069 0.317201 0.403678 -0.802730 0.391935 -0.750604 0.327474 0.437985 0.433967 -0.677364 0.368515 -0.725755 0.340572 -0.741433 0.348239 -0.740890 0.392404 0.353184 -0.682748 0.366581 0.299980 -0.785927 0.400221 0.384163 -0.00000 -2.03863842e+00 -1.82430902e-01 2.68366491e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1817 -0.4637 6.8212 8.5787 -68.0236 -83.9772 -95.9153 25.8539 -4.5317 19.0851 14.6151 -1.3385 -13.2766 25.8539 -4.5317 19.0851 -78.3836 -38.2723 23.2871 10.0245 12.8839 68.9515 6.6326 10.4455 36.8865 -9.3770 -1449.4460 -1522.7960 -933.1273 267.2950 -67.0416 210.8449 221.6072 -84.7029 63.5539 -509.6617 -412.3033 -439.9989 113.3491 49.5952 1.5973 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0438127 4.474E-9 1.759E-5 20.5411599,-4.7924109,-15.748749,-2.4305638,12.9038105,-13.0968812 C01 [X(B1F3H18O9)] 2.356811 1.7567929 -1.6584648 -0.000011231 -0.000034438 -0.000086690 0.000021004 0.000010674 0.000012123 -0.000023096 0.000021808 0.000028997 0.000006743 0.000021623 -0.000005914 -0.000010103 0.000008374 0.000025602 0.000008883 -0.000000905 -0.000000182 0.000004001 -0.000005449 -0.000013824 -0.000004898 -0.000005387 0.000000112 0.000018969 -0.000007288 -0.000014004 0.000016518 -0.000022830 -0.000005450 0.000014428 0.000001148 0.000003485 0.000004838 -0.000007968 -0.000006681 0.000006972 -0.000003497 0.000004175 -0.000002869 -0.000002585 -0.000000877 -0.000009721 0.000004872 -0.000008833 -0.000017392 -0.000007517 0.000002836 -0.000033398 0.000030897 0.000023910 0.000032596 0.000007845 -0.000008115 -0.000007520 -0.000008336 -0.000000140 -0.000000005 -0.000003897 0.000001826 -0.000014707 0.000019808 0.000013188 -0.000008316 -0.000003686 0.000014190 0.000037560 0.000026055 0.000045808 -0.000001491 -0.000000612 -0.000004777 -0.000001293 -0.000016599 -0.000012266 -0.000005456 0.000008942 -0.000012200 -0.000009603 -0.000016455 -0.000019238 0.000002873 -0.000003595 -0.000002105 -0.000030113 0.000013670 -0.000005981 0.000015420 0.000000837 0.000017172 0.000000404 -0.000025506 0.000013851 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8753,-1.7344,-.5483;-2.1204,-1.4091,-1.1176;-.8197,-1.1907,.7691;-.6902,-3.1132,-.4857;.1873,-1.1482,-1.4025;1.1543,-1.3919,-1.1591;.1218,-.1231,-1.59;.7644,.9064,2.4932;-2.7819,.4191,-1.5063;2.5083,.2542,1.4797;.0192,1.3067,-1.9136;-.9169,1.5341,-1.7361;2.6238,-1.6819,-.8667;2.7068,-2.5012,-.3614;.5738,1.8241,-1.2853;2.916,-.9601,-.2587;-2.7017,1.3825,-1.4216;-3.401,1.7597,-1.9702;1.1582,.0046,2.5271;.5629,-.5311,1.9808;3.1514,.4355,.7476;4.0165,.5398,1.1638;1.6827,2.5898,-.161;2.3384,1.9094,.1103;2.1909,3.3447,-.4828;-2.282,1.2447,1.3517;-2.5255,1.4588,.4306;-1.8816,.3649,1.2753;.0544,2.5313,2.1376;-.8041,2.1726,1.8241;.5793,2.6796,1.3269; Gaussian 16 GINC-CIBELES2-135 LAMSABHI Optimization 9Agua-BF3 CONF305 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8753,-1.7344,-.5483;-2.1204,-1.4091,-1.1176;-.8197,-1.1907,.7691;-.6902,-3.1132,-.4857;.1873,-1.1482,-1.4025;1.1543,-1.3919,-1.1591;.1218,-.1231,-1.59;.7644,.9064,2.4932;-2.7819,.4191,-1.5063;2.5083,.2542,1.4797;.0192,1.3067,-1.9136;-.9169,1.5341,-1.7361;2.6238,-1.6819,-.8667;2.7068,-2.5012,-.3614;.5738,1.8241,-1.2853;2.916,-.9601,-.2587;-2.7017,1.3825,-1.4216;-3.401,1.7597,-1.9702;1.1582,.0046,2.5271;.5629,-.5311,1.9808;3.1514,.4355,.7476;4.0165,.5398,1.1638;1.6827,2.5898,-.161;2.3384,1.9094,.1103;2.1909,3.3447,-.4829;-2.282,1.2447,1.3517;-2.5255,1.4588,.4306;-1.8816,.3649,1.2753;.0544,2.5313,2.1376;-.8041,2.1726,1.8241;.5793,2.6796,1.3269; Optimization 9Agua-BF3 CONF305 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 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 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/9H2O/9Agua-BF3/water/CONF305/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 R30 R31 R32 R33 1 1 1 1 5 5 6 7 8 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 19 21 12 15 17 14 16 23 21 18 27 20 22 24 24 25 31 27 28 30 30 31 1.4072 1.4263 1.3926 1.4841 1.0265 1.0442 1.5261 1.4695 0.9847 1.8086 0.9705 1.7269 0.9911 0.9796 0.9849 1.8186 0.9662 0.9879 1.755 1.7366 0.9655 1.8622 0.9694 0.9656 1.7999 0.9831 0.9652 1.8545 0.9764 0.9697 1.8079 0.9818 0.9771 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 12 12 18 8 8 10 10 10 10 16 16 22 15 15 15 24 24 25 27 27 28 8 8 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 27 18 27 27 10 20 20 16 22 24 22 24 24 24 25 31 25 31 31 28 30 30 30 31 31 108.6703 111.3882 108.0225 109.3109 110.6759 108.7722 116.3756 116.5039 109.5621 104.6359 109.3509 107.4926 110.1242 105.3044 105.8008 98.554 106.1631 97.7788 125.4501 94.3437 128.1446 99.1768 103.9523 102.6045 101.133 106.423 96.7875 117.2565 113.0577 117.9599 107.2295 117.4101 99.1565 106.3876 102.0555 122.8823 103.1609 109.7458 98.5525 94.4625 95.0825 105.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 5 5 19 19 11 11 13 21 17 26 23 5 5 19 19 11 11 13 21 17 26 23 6 7 8 10 12 15 16 24 27 30 31 6 7 8 10 12 15 16 24 27 30 31 13 11 29 21 17 23 21 23 26 29 29 13 11 29 21 17 23 21 23 26 29 29 8 8 1 1 1 3 3 1 1 5 1 8 8 1 1 1 3 3 1 1 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.8604 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.4111 172.658 171.2275 163.1285 177.3066 171.9127 166.9389 162.352 175.3758 171.3977 183.86 180.0368 186.154 173.0386 186.8993 173.9513 186.432 172.444 179.1527 189.0082 171.4986 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 7 7 7 12 12 12 6 6 6 14 14 14 9 9 12 12 18 18 8 8 8 20 20 20 10 10 20 20 10 10 10 16 16 16 22 22 22 15 15 24 24 25 25 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 23 23 23 23 23 23 21 21 21 21 21 21 26 26 26 26 26 26 21 21 21 21 21 21 29 29 29 29 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 27 9 18 27 24 25 31 24 25 31 10 22 24 10 22 24 28 30 28 30 28 30 16 22 24 16 22 24 30 31 30 31 15 25 31 15 25 31 15 25 31 8 30 8 30 8 30 8 31 8 31 -173.7429 54.5824 67.4018 -64.2729 -52.7032 175.6221 -19.4098 95.9228 -155.2877 -39.9551 22.718 -91.4788 157.7937 43.5969 -19.0437 -131.7784 78.9597 -132.2059 115.0594 -34.2025 23.7186 142.0651 -81.762 136.6206 -105.033 31.14 60.8326 176.8426 -40.1313 -54.2625 61.7475 -155.2264 28.7907 128.5769 -69.859 29.9272 144.3674 -115.8464 -130.9545 104.2575 -17.2981 -25.3771 -150.165 88.2793 122.7223 17.4456 18.8372 -86.4395 -88.5333 142.6216 11.9772 14.3754 -114.4698 114.8859 160.3431 31.498 -99.1463 89.3666 -4.5335 -19.5917 -113.4918 -137.1411 128.9588 -122.0477 -27.2608 -15.47 79.3168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00100 0.00108 0.00131 0.00142 0.00182 0.00226 0.00229 0.00262 0.00287 0.00387 0.00401 0.00459 0.00494 0.00501 0.00522 0.00609 0.00674 0.00716 0.00747 0.00822 0.00848 0.00902 0.00927 0.00990 0.01035 0.01073 0.01114 0.01173 0.01202 0.01222 0.01298 0.01333 0.01518 0.01536 0.01574 0.01623 0.01690 0.01805 0.01858 0.01900 0.02077 0.02142 0.02383 0.02526 0.03033 0.03054 0.03432 0.03757 0.04188 0.04515 0.05103 0.05290 0.05485 0.05650 0.05866 0.06306 0.06884 0.07342 0.09517 0.09740 0.13280 0.14661 0.19096 0.20225 0.26687 0.27025 0.28870 0.33895 0.34756 0.38864 0.40299 0.41901 0.42672 0.44128 0.44812 0.45336 0.46241 0.46539 0.48043 0.50151 0.50233 0.50486 0.52368 0.52567 0.52637 0.52721 0.54199 Angle between quadratic step and forces= 68.35 degrees. 1 2 3 0.00150770 0.00000298 0.00000000 0.00000306 0.00000160 0.00000160 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 R30 R31 R32 R33 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.65917 2.69539 2.63156 2.80448 1.93975 1.97316 2.88399 2.77698 1.86075 3.41768 1.83396 3.26332 1.87298 1.85115 1.86116 3.43666 1.82579 1.86695 3.31641 3.28167 1.82450 3.51898 1.83196 1.82468 3.40138 1.85781 1.82395 3.50459 1.84518 1.83238 3.41636 1.85534 1.84654 1.89666 1.94409 1.88535 1.90783 1.93166 1.89843 2.03114 2.03338 1.91222 1.82624 1.90853 1.87610 1.92203 1.83791 1.84657 1.72009 1.85290 1.70656 2.18952 1.64661 2.23654 1.73096 1.81431 1.79079 1.76510 1.85743 1.68926 2.04651 1.97323 2.05879 1.87151 2.04919 1.73061 1.85681 1.78120 2.14470 1.80050 1.91543 1.72007 1.64868 1.65950 1.83418 3.15661 3.18368 3.01345 2.98848 2.84713 3.09458 3.00044 2.91363 2.83358 3.06088 2.99145 3.20896 3.14224 3.24900 3.02009 3.26201 3.03602 3.25385 3.00972 3.12680 3.29882 2.99322 -3.03239 0.95264 1.17638 -1.12177 -0.91984 3.06518 -0.33877 1.67417 -2.71028 -0.69735 0.39650 -1.59661 2.75402 0.76091 -0.33237 -2.29997 1.37811 -2.30743 2.00817 -0.59695 0.41397 2.47950 -1.42702 2.38448 -1.83317 0.54350 1.06173 3.08649 -0.70042 -0.94706 1.07770 -2.70921 0.50249 2.24409 -1.21927 0.52233 2.51969 -2.02190 -2.28559 1.81964 -0.30191 -0.44291 -2.62087 1.54077 2.14191 0.30448 0.32877 -1.50865 -1.54520 2.48922 0.20904 0.25090 -1.99787 2.00514 2.79852 0.54974 -1.73043 1.55974 -0.07913 -0.34194 -1.98081 -2.39356 2.25076 -2.13013 -0.47579 -0.27000 1.38434 -0.00002 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -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 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0.00525 0.00002 0.00018 -0.00021 -0.00061 -0.00064 0.00018 0.00012 -0.00012 0.00023 0.00022 0.00100 0.00073 -0.00023 -0.00022 0.00075 0.00016 0.00072 0.00027 0.00060 0.00006 -0.00030 -0.00098 -0.00023 -0.00012 -0.00094 -0.00158 0.00009 -0.00008 0.00020 -0.00077 0.00039 -0.00059 0.00046 -0.00052 0.00117 0.00098 0.00025 0.00005 -0.00271 -0.00261 -0.00185 -0.00175 -0.00170 0.00072 -0.00103 -0.00223 0.00019 -0.00157 0.00078 -0.00268 0.00042 0.00095 -0.00251 0.00059 0.00121 -0.00053 0.00107 0.00130 -0.00044 0.00117 -0.00034 -0.00041 0.00131 0.00124 0.00267 0.00260 -0.00168 -0.00038 -0.00006 -0.00145 -0.00015 0.00016 0.00041 0.00031 -0.00034 -0.00044 0.00102 0.00679 -0.00015 -0.00086 0.00490 -0.00203 0.00120 0.00696 0.00003 -0.00142 -0.00067 0.00012 0.00088 -0.00372 -0.00296 0.00091 0.00007 0.00090 0.00006 -0.00010 0.00030 -0.00009 -0.00018 0.00003 -0.00004 -0.00016 -0.00003 -0.00007 0.00117 0.00004 0.00023 -0.00006 0.00006 -0.00001 -0.00009 0.00000 -0.00006 0.00107 0.00073 -0.00003 -0.00139 -0.00000 0.00000 -0.00028 -0.00002 -0.00002 0.00082 0.00002 0.00002 0.00044 -0.00006 -0.00008 -0.00017 0.00014 0.00008 -0.00007 -0.00004 0.00006 0.00037 0.00005 0.00032 -0.00020 0.00041 -0.00016 0.00017 -0.00043 0.00001 -0.00172 0.00006 0.00074 -0.00355 0.00112 0.00303 0.00013 0.00008 0.00067 -0.00200 -0.00012 0.00050 -0.00014 0.00168 -0.00041 -0.00152 -0.00387 -0.00101 0.00008 0.00093 0.00524 0.00002 0.00018 -0.00021 -0.00061 -0.00064 0.00018 0.00012 -0.00012 0.00023 0.00022 0.00100 0.00073 -0.00023 -0.00022 0.00075 0.00016 0.00072 0.00027 0.00060 0.00006 -0.00030 -0.00098 -0.00023 -0.00012 -0.00094 -0.00158 0.00008 -0.00008 0.00020 -0.00077 0.00039 -0.00059 0.00046 -0.00052 0.00117 0.00098 0.00025 0.00005 -0.00271 -0.00261 -0.00185 -0.00175 -0.00170 0.00072 -0.00103 -0.00223 0.00019 -0.00157 0.00078 -0.00268 0.00042 0.00095 -0.00251 0.00059 0.00120 -0.00053 0.00107 0.00130 -0.00044 0.00117 -0.00034 -0.00041 0.00131 0.00124 0.00267 0.00260 -0.00168 -0.00038 -0.00006 -0.00145 -0.00015 0.00016 0.00041 0.00031 -0.00034 -0.00044 0.00102 0.00679 -0.00015 -0.00086 0.00490 -0.00203 0.00120 0.00696 0.00002 -0.00142 -0.00067 0.00013 0.00088 -0.00372 -0.00297 0.00091 0.00007 0.00090 0.00006 2.65907 2.69570 2.63146 2.80430 1.93978 1.97312 2.88383 2.77695 1.86068 3.41885 1.83400 3.26355 1.87292 1.85120 1.86115 3.43657 1.82579 1.86690 3.31748 3.28240 1.82447 3.51759 1.83196 1.82468 3.40110 1.85779 1.82393 3.50541 1.84519 1.83241 3.41680 1.85528 1.84646 1.89648 1.94423 1.88543 1.90777 1.93162 1.89849 2.03151 2.03343 1.91254 1.82604 1.90894 1.87594 1.92220 1.83748 1.84658 1.71837 1.85295 1.70730 2.18597 1.64773 2.23957 1.73109 1.81439 1.79145 1.76310 1.85731 1.68976 2.04637 1.97491 2.05838 1.86999 2.04532 1.72960 1.85690 1.78214 2.14995 1.80051 1.91561 1.71986 1.64807 1.65886 1.83436 3.15673 3.18356 3.01368 2.98871 2.84813 3.09532 3.00021 2.91342 2.83432 3.06104 2.99218 3.20923 3.14283 3.24906 3.01979 3.26103 3.03580 3.25373 3.00877 3.12522 3.29890 2.99313 -3.03219 0.95187 1.17677 -1.12236 -0.91939 3.06467 -0.33759 1.67515 -2.71004 -0.69730 0.39379 -1.59921 2.75217 0.75916 -0.33407 -2.29925 1.37708 -2.30966 2.00835 -0.59851 0.41475 2.47683 -1.42659 2.38542 -1.83568 0.54408 1.06293 3.08595 -0.69935 -0.94576 1.07726 -2.70805 0.50215 2.24368 -1.21796 0.52357 2.52235 -2.01931 -2.28726 1.81926 -0.30197 -0.44436 -2.62103 1.54093 2.14232 0.30479 0.32843 -1.50910 -1.54418 2.49600 0.20889 0.25004 -1.99297 2.00310 2.79971 0.55671 -1.73041 1.55832 -0.07979 -0.34181 -1.97992 -2.39729 2.24779 -2.12922 -0.47572 -0.26910 1.38440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.007554 0.001508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.918790e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1093.9875686208 31 31 31 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) -0.0341470373 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.407174 0.000000 1.426341 2.302092 0.000000 1.392559 2.312707 2.299425 0.000000 1.484068 2.339834 2.394097 2.339188 0.000000 2.147002 3.274985 2.766772 2.611180 1.026472 0.000000 2.162347 2.627657 2.755314 3.289308 1.044151 1.691635 0.000000 4.348957 5.169318 3.143141 5.210258 4.441913 4.332882 4.259749 0.000000 3.031551 1.982669 3.408753 4.230098 3.359078 4.346714 2.955101 5.367490 0.000000 4.417773 5.562209 3.697050 5.043102 3.957361 3.392142 3.906531 2.119910 6.077038 0.000000 3.451420 3.547834 3.759977 4.698649 2.513124 3.023265 1.469513 4.487197 2.966495 4.337914 0.000000 3.477839 3.239324 3.702671 4.817860 2.919774 3.631020 1.961253 4.594267 2.184996 4.869445 0.979586 0.000000 3.513977 4.758664 3.843770 3.629936 2.551151 1.526139 3.035291 4.630943 5.834808 3.044224 4.100164 4.861581 0.000000 3.668068 5.006661 3.928299 3.453956 3.043421 2.068141 3.721176 4.851145 6.321796 3.319828 4.912469 5.595055 0.966167 0.000000 3.912255 4.211932 3.905248 5.158820 2.999552 3.270411 2.022030 3.892955 3.644687 3.721797 0.984886 1.584165 4.082821 4.910314 0.000000 3.880460 5.128863 3.881374 4.206238 2.964712 2.025111 3.206346 3.960621 5.993781 2.159343 4.033401 4.805728 0.987950 1.558635 3.780395 0.000000 3.716647 2.867679 3.868184 5.013318 3.840738 4.757642 3.204302 5.250332 0.970491 6.069198 2.766092 1.818603 6.169247 6.742365 3.307949 6.196714 0.000000 4.539748 3.522522 4.782448 5.770350 4.653377 5.598305 4.012422 6.164391 1.547799 7.006281 3.450538 2.505240 7.025682 7.618965 4.033866 7.087388 0.965486 0.000000 4.076452 5.102146 2.903615 4.713165 4.208650 3.941846 4.247444 0.984665 5.653745 1.726874 4.765691 4.981938 4.063197 4.125553 4.264474 3.432341 5.691193 6.640159 0.000000 3.148467 4.191823 1.953102 3.784292 3.459516 3.309024 3.621010 1.539378 4.924515 2.156973 4.340397 4.502210 3.698586 3.736740 4.026668 3.276660 5.088817 6.047342 0.969434 0.000000 4.754241 5.888479 4.291210 5.373307 3.989600 3.311168 3.867197 2.994485 6.347075 0.991138 4.201384 4.891538 2.714345 3.170441 3.564402 1.736585 6.313617 7.216235 2.706462 3.025800 0.000000 5.659767 6.831136 5.151546 6.182053 4.908889 4.161672 4.815715 3.532438 7.304947 1.567114 5.102555 5.808275 3.316328 3.645377 4.415780 2.341781 7.247648 8.144222 3.211638 3.706949 0.965579 0.000000 5.039106 5.600929 4.628107 6.185515 4.213083 4.138845 3.440691 3.274485 5.143425 2.971338 2.735858 3.217657 4.430727 5.196892 1.754966 3.759348 4.719068 5.459457 3.766227 3.947376 2.761189 3.377052 0.000000 4.902955 5.692196 4.474113 5.895244 4.032899 3.729938 3.454738 3.026822 5.572416 2.154947 3.136499 3.761215 3.732753 4.451039 2.251332 2.950240 5.294012 6.106602 3.295717 3.550651 1.799932 2.408695 0.983110 0.000000 5.933215 6.448945 5.585729 7.071398 5.004565 4.895657 4.187160 4.103289 5.859656 3.674676 3.304005 3.808850 5.059747 5.869846 2.360315 4.371155 5.354334 5.999434 4.613253 4.872540 3.301525 3.729817 0.965195 1.559979 0.000000 3.803141 3.628557 2.899836 4.990089 4.405547 5.006408 4.037682 3.270798 3.016574 4.893382 3.995155 3.388397 6.128071 6.469545 3.929981 5.871491 2.808212 3.542837 3.841209 3.412210 5.526515 6.340630 4.451595 4.830195 5.270902 0.000000 3.725357 3.284273 3.169313 5.011121 4.185263 4.918872 3.687022 3.922098 2.213304 5.281257 3.463285 2.699622 6.169520 6.609597 3.561423 5.994772 1.862164 2.573081 4.481070 3.987668 5.777194 6.646832 4.397574 4.895229 5.160995 0.976425 0.000000 2.957257 2.988381 1.950343 4.076474 3.706818 4.269618 3.530173 2.962734 2.924222 4.396123 3.830034 3.371354 5.392255 5.652181 3.835998 5.208309 2.996906 3.845391 3.307179 2.697475 5.061154 5.901764 4.440491 4.642317 5.343761 0.969656 1.524724 0.000000 5.125877 5.554544 4.060752 6.268663 5.107654 5.241166 4.576603 1.808557 5.077794 3.411748 4.232316 4.116160 5.777424 6.213410 3.533511 5.110893 4.645771 5.422912 2.784702 3.108335 3.989535 4.540158 2.817536 3.116605 3.477499 2.780588 3.274096 3.030653 0.000000 4.571468 4.818231 3.524905 5.769558 4.735140 5.043924 4.217119 2.123942 4.251879 3.843366 3.924038 3.618754 5.817943 6.240818 3.418847 5.290727 3.841836 4.616338 3.007545 3.033742 4.452322 5.132326 3.209268 3.589128 3.958065 1.807857 2.326911 2.174851 0.981802 0.000000 5.011566 5.475564 4.152989 6.201085 4.717501 4.805016 4.070949 2.130450 4.943165 3.102749 3.563549 3.596164 5.292848 5.849548 2.748655 4.606702 4.472305 5.249681 2.988537 3.276695 3.462292 4.052121 1.854549 2.273202 2.512885 3.201068 3.454519 3.378877 0.977149 1.555090 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7578,-1.0415,-.3563;2.816,-.1761,-.0224;.9435,-.4081,-1.3413;2.2305,-2.2514,-.8583;.9765,-1.3086,.8768;.2285,-2.0074,.8003;.6232,-.4736,1.3946;-1.9672,.6947,-1.7789;2.6389,1.6097,.8206;-2.6478,-.985,-.6791;.1636,.6869,2.1702;.7299,1.4268,1.8677;-.9156,-3.0173,.7826;-.7968,-3.6414,.0547;-.7639,.9016,1.9177;-1.7226,-2.4933,.5586;2.0921,2.3594,1.105;2.6852,2.9641,1.5685;-1.8715,-.251,-2.0359;-.9353,-.4437,-1.8737;-2.9553,-1.3238,.2001;-3.8528,-1.6541,.0666;-2.4411,1.0907,1.4368;-2.7494,.2178,1.106;-3.0703,1.362,2.1166;.737,2.4844,-1.3515;1.191,2.6377,-.5007;.8604,1.534,-1.4994;-2.0238,2.3487,-1.0495;-1.053,2.4867,-1.0977;-2.1915,2.0361,-.139; 0.4959220 0.4291126 0.3345130 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= 394 RedAO= T EigKep= 1.66D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04381270413 -1013.04381270 1 1.009740266379e+03 -4.588260898588e+03 1.471511351699e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.44D+01 8.95D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 1.73D+00 1.35D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.34D-02 1.49D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.07D-04 7.78D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.91D-07 2.79D-05. 61 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.32D-10 9.86D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.13D-13 4.41D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.31D-16 1.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 534 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.500 1.752 119.814 -1.486 2.907 110.879 111.431 1.368 112.401 -1.045 3.825 103.700 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10706.700S Fri Sep 30 00:34:12 2022 -24.65866 -24.65577 -24.65080 -19.16266 -19.14218 -19.13710 -19.13433 -19.13404 -19.12913 -19.12205 -19.12161 -19.11212 -6.87432 -1.21216 -1.16887 -1.16700 -1.06372 -1.03355 -1.03228 -1.02540 -1.01663 -1.01331 -1.00906 -1.00606 -0.99270 -0.59924 -0.58306 -0.55739 -0.55257 -0.54804 -0.54433 -0.53976 -0.53355 -0.52942 -0.52427 -0.52114 -0.51126 -0.50383 -0.44380 -0.43679 -0.43440 -0.43112 -0.42474 -0.41938 -0.40705 -0.40582 -0.40010 -0.39516 -0.39423 -0.38715 -0.38077 -0.37723 -0.37141 -0.33927 -0.33765 -0.33422 -0.33298 -0.32964 -0.32377 -0.32041 -0.31339 -0.00493 0.01782 0.02418 0.03332 0.05262 0.06294 0.07388 0.08153 0.08893 0.10115 0.10896 0.11724 0.11983 0.12684 0.13531 0.13956 0.14306 0.15270 0.15657 0.16314 0.16805 0.17370 0.18017 0.18408 0.18679 0.19362 0.19616 0.20141 0.20714 0.21008 0.22349 0.22600 0.22969 0.23454 0.23753 0.24206 0.24663 0.25161 0.25511 0.26077 0.26686 0.27037 0.27310 0.27543 0.27931 0.28047 0.28696 0.29219 0.29353 0.29566 0.30081 0.30463 0.31160 0.31906 0.32107 0.32590 0.33860 0.35081 0.36451 0.38202 0.39043 0.40060 0.40891 0.41809 0.44110 0.44699 0.45405 0.46236 0.47147 0.49516 0.50385 0.50747 0.51183 0.52292 0.52563 0.53251 0.54894 0.55709 0.56727 0.57209 0.57826 0.58266 0.58953 0.59941 0.60924 0.61558 0.62511 0.64341 0.65048 0.67045 0.67541 0.68359 0.69777 0.71371 0.72575 0.78364 0.93544 0.95375 0.96150 0.96846 0.97162 0.98534 0.99162 1.00147 1.01026 1.01481 1.02524 1.03287 1.04934 1.05485 1.06137 1.06432 1.06721 1.07415 1.07936 1.09222 1.10229 1.10699 1.11497 1.12196 1.13403 1.14070 1.15344 1.15496 1.17898 1.24428 1.24815 1.25909 1.26610 1.28260 1.28901 1.29851 1.30818 1.31942 1.32972 1.33143 1.33449 1.34699 1.35416 1.36156 1.36628 1.37092 1.38098 1.39051 1.39632 1.40830 1.41825 1.42247 1.44408 1.44904 1.46206 1.47003 1.47557 1.48229 1.48480 1.50394 1.52500 1.52778 1.54382 1.54770 1.55935 1.58380 1.59181 1.60830 1.61803 1.62162 1.64049 1.67072 1.67661 1.69038 1.70928 1.72534 1.74137 1.75145 1.78076 1.79119 1.79927 1.82959 1.84119 1.87809 1.90161 1.97282 2.00711 2.02143 2.02974 2.03834 2.04406 2.09552 2.12106 2.16810 2.18660 2.21085 2.22495 2.24376 2.28222 2.30575 2.30966 2.32320 2.35694 2.37127 2.37548 2.39266 2.40595 2.41798 2.44774 2.48527 2.53403 2.58578 2.59388 2.63598 2.65951 2.68474 2.70353 2.71756 2.72233 2.73767 2.76322 2.77215 2.78026 2.82700 2.83374 2.85280 2.87332 2.91510 3.06676 3.07675 3.09656 3.09955 3.10162 3.11300 3.12304 3.12996 3.13717 3.14667 3.16093 3.17436 3.17998 3.18636 3.20500 3.22172 3.23397 3.27337 3.29007 3.29646 3.30808 3.32378 3.33053 3.33792 3.37141 3.38052 3.47163 3.61962 3.67822 3.68821 3.69798 3.70105 3.72092 3.72971 3.77330 3.78308 3.79715 3.80136 3.81557 3.82431 3.82716 3.83341 3.87898 3.89030 3.91463 3.92195 3.92408 3.92963 3.93564 3.93916 3.95066 3.95830 3.96229 3.97353 4.08314 4.23446 4.25062 4.39421 4.64875 4.65460 4.98917 5.00709 5.01346 5.03373 5.04363 5.05162 5.05800 5.07940 5.09162 5.35440 5.37042 5.38960 5.41973 5.44106 5.45961 5.47423 5.50584 5.57617 5.62813 5.65236 5.66067 5.66630 5.67223 5.70831 5.71703 5.75457 5.81086 6.32368 6.32809 6.35251 6.39964 6.43081 6.44672 6.51038 6.62687 6.66654 14.55420 49.87887 49.89672 49.91048 49.92126 49.92521 49.93217 49.94368 49.95592 49.97302 66.82773 66.84553 66.84762 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 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.995710 -0.425359 -0.450343 -0.405485 -0.915498 0.591990 0.569267 0.381069 0.317201 0.403678 -0.802730 0.391935 -0.750604 0.327474 0.437985 0.433967 -0.677364 0.368515 -0.725755 0.340572 -0.741433 0.348239 -0.740890 0.392404 0.353184 -0.682748 0.366581 0.299980 -0.785927 0.400221 0.384163 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.995710 -0.425359 -0.450343 -0.405485 0.245758 0.027190 0.010837 0.008352 -0.004114 0.010484 0.004698 -0.016187 -0.001542 0.00000 -2.03863861e+00 -1.82430913e-01 2.68366499e+00 1.18499832e+02 1.75181633e+00 1.19813846e+02 -1.48603929e+00 2.90664518e+00 1.10878603e+02 -15.8321 -0.0013 -0.0010 0.0003 5.6083 12.4533 35.1129 46.8601 49.1124 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 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9205 46.7396 48.8493 50.7268 59.6369 64.1734 72.0193 85.0648 95.1013 99.5044 112.6995 120.6510 134.0564 167.7246 176.4383 193.0083 198.0743 201.0247 214.9442 233.2744 236.4892 247.0278 264.1044 264.7823 275.8054 286.8562 310.1817 320.4008 347.0192 357.2379 379.3767 391.5564 406.6045 424.2002 441.7651 473.3583 491.1232 493.6676 507.5671 515.9156 522.5728 532.7826 565.5133 577.5314 613.9129 625.1297 701.1883 738.7918 751.6861 762.2276 775.2127 799.2704 827.2061 932.8963 939.1204 975.7093 1029.9557 1061.8786 1130.7152 1315.0361 1577.2709 1593.1593 1603.6669 1616.2345 1622.8076 1633.7926 1646.1221 1655.7571 1748.7302 2262.2635 2627.9139 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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 9Agua-BF3 CONF305 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 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 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 407 A 394 A 394 612 407 61 61 1093.9875686208 31 31 31 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) -0.0341470373 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407174 0.000000 1.426341 2.302092 0.000000 1.392559 2.312707 2.299425 0.000000 1.484068 2.339834 2.394097 2.339188 0.000000 2.147002 3.274985 2.766772 2.611180 1.026472 0.000000 2.162347 2.627657 2.755314 3.289308 1.044151 1.691635 0.000000 4.348957 5.169318 3.143141 5.210258 4.441913 4.332882 4.259749 0.000000 3.031551 1.982669 3.408753 4.230098 3.359078 4.346714 2.955101 5.367490 0.000000 4.417773 5.562209 3.697050 5.043102 3.957361 3.392142 3.906531 2.119910 6.077038 0.000000 3.451420 3.547834 3.759977 4.698649 2.513124 3.023265 1.469513 4.487197 2.966495 4.337914 0.000000 3.477839 3.239324 3.702671 4.817860 2.919774 3.631020 1.961253 4.594267 2.184996 4.869445 0.979586 0.000000 3.513977 4.758664 3.843770 3.629936 2.551151 1.526139 3.035291 4.630943 5.834808 3.044224 4.100164 4.861581 0.000000 3.668068 5.006661 3.928299 3.453956 3.043421 2.068141 3.721176 4.851145 6.321796 3.319828 4.912469 5.595055 0.966167 0.000000 3.912255 4.211932 3.905248 5.158820 2.999552 3.270411 2.022030 3.892955 3.644687 3.721797 0.984886 1.584165 4.082821 4.910314 0.000000 3.880460 5.128863 3.881374 4.206238 2.964712 2.025111 3.206346 3.960621 5.993781 2.159343 4.033401 4.805728 0.987950 1.558635 3.780395 0.000000 3.716647 2.867679 3.868184 5.013318 3.840738 4.757642 3.204302 5.250332 0.970491 6.069198 2.766092 1.818603 6.169247 6.742365 3.307949 6.196714 0.000000 4.539748 3.522522 4.782448 5.770350 4.653377 5.598305 4.012422 6.164391 1.547799 7.006281 3.450538 2.505240 7.025682 7.618965 4.033866 7.087388 0.965486 0.000000 4.076452 5.102146 2.903615 4.713165 4.208650 3.941846 4.247444 0.984665 5.653745 1.726874 4.765691 4.981938 4.063197 4.125553 4.264474 3.432341 5.691193 6.640159 0.000000 3.148467 4.191823 1.953102 3.784292 3.459516 3.309024 3.621010 1.539378 4.924515 2.156973 4.340397 4.502210 3.698586 3.736740 4.026668 3.276660 5.088817 6.047342 0.969434 0.000000 4.754241 5.888479 4.291210 5.373307 3.989600 3.311168 3.867197 2.994485 6.347075 0.991138 4.201384 4.891538 2.714345 3.170441 3.564402 1.736585 6.313617 7.216235 2.706462 3.025800 0.000000 5.659767 6.831136 5.151546 6.182053 4.908889 4.161672 4.815715 3.532438 7.304947 1.567114 5.102555 5.808275 3.316328 3.645377 4.415780 2.341781 7.247648 8.144222 3.211638 3.706949 0.965579 0.000000 5.039106 5.600929 4.628107 6.185515 4.213083 4.138845 3.440691 3.274485 5.143425 2.971338 2.735858 3.217657 4.430727 5.196892 1.754966 3.759348 4.719068 5.459457 3.766227 3.947376 2.761189 3.377052 0.000000 4.902955 5.692196 4.474113 5.895244 4.032899 3.729938 3.454738 3.026822 5.572416 2.154947 3.136499 3.761215 3.732753 4.451039 2.251332 2.950240 5.294012 6.106602 3.295717 3.550651 1.799932 2.408695 0.983110 0.000000 5.933215 6.448945 5.585729 7.071398 5.004565 4.895657 4.187160 4.103289 5.859656 3.674676 3.304005 3.808850 5.059747 5.869846 2.360315 4.371155 5.354334 5.999434 4.613253 4.872540 3.301525 3.729817 0.965195 1.559979 0.000000 3.803141 3.628557 2.899836 4.990089 4.405547 5.006408 4.037682 3.270798 3.016574 4.893382 3.995155 3.388397 6.128071 6.469545 3.929981 5.871491 2.808212 3.542837 3.841209 3.412210 5.526515 6.340630 4.451595 4.830195 5.270902 0.000000 3.725357 3.284273 3.169313 5.011121 4.185263 4.918872 3.687022 3.922098 2.213304 5.281257 3.463285 2.699622 6.169520 6.609597 3.561423 5.994772 1.862164 2.573081 4.481070 3.987668 5.777194 6.646832 4.397574 4.895229 5.160995 0.976425 0.000000 2.957257 2.988381 1.950343 4.076474 3.706818 4.269618 3.530173 2.962734 2.924222 4.396123 3.830034 3.371354 5.392255 5.652181 3.835998 5.208309 2.996906 3.845391 3.307179 2.697475 5.061154 5.901764 4.440491 4.642317 5.343761 0.969656 1.524724 0.000000 5.125877 5.554544 4.060752 6.268663 5.107654 5.241166 4.576603 1.808557 5.077794 3.411748 4.232316 4.116160 5.777424 6.213410 3.533511 5.110893 4.645771 5.422912 2.784702 3.108335 3.989535 4.540158 2.817536 3.116605 3.477499 2.780588 3.274096 3.030653 0.000000 4.571468 4.818231 3.524905 5.769558 4.735140 5.043924 4.217119 2.123942 4.251879 3.843366 3.924038 3.618754 5.817943 6.240818 3.418847 5.290727 3.841836 4.616338 3.007545 3.033742 4.452322 5.132326 3.209268 3.589128 3.958065 1.807857 2.326911 2.174851 0.981802 0.000000 5.011566 5.475564 4.152989 6.201085 4.717501 4.805016 4.070949 2.130450 4.943165 3.102749 3.563549 3.596164 5.292848 5.849548 2.748655 4.606702 4.472305 5.249681 2.988537 3.276695 3.462292 4.052121 1.854549 2.273202 2.512885 3.201068 3.454519 3.378877 0.977149 1.555090 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7578,-1.0415,-.3563;2.816,-.1761,-.0224;.9435,-.4081,-1.3413;2.2305,-2.2514,-.8583;.9765,-1.3086,.8768;.2285,-2.0074,.8003;.6232,-.4736,1.3946;-1.9672,.6947,-1.7789;2.6389,1.6097,.8206;-2.6478,-.985,-.6791;.1636,.6869,2.1702;.7299,1.4268,1.8677;-.9156,-3.0173,.7826;-.7968,-3.6414,.0547;-.7639,.9016,1.9177;-1.7226,-2.4933,.5586;2.0921,2.3594,1.105;2.6852,2.9641,1.5685;-1.8715,-.251,-2.0359;-.9353,-.4437,-1.8737;-2.9553,-1.3238,.2001;-3.8528,-1.6541,.0666;-2.4411,1.0907,1.4368;-2.7494,.2178,1.106;-3.0703,1.362,2.1166;.737,2.4844,-1.3515;1.191,2.6377,-.5007;.8604,1.534,-1.4994;-2.0238,2.3487,-1.0495;-1.053,2.4867,-1.0977;-2.1915,2.0361,-.139; 0.4959220 0.4291126 0.3345130 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= 394 RedAO= T EigKep= 1.66D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04381270415 -1013.04381270 1 1.009740267113e+03 -4.588260899771e+03 1.471511352149e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT137.300S Fri Sep 30 00:34:30 2022 -24.65866 -24.65577 -24.65080 -19.16266 -19.14218 -19.13710 -19.13433 -19.13404 -19.12913 -19.12205 -19.12161 -19.11212 -6.87432 -1.21216 -1.16887 -1.16700 -1.06372 -1.03355 -1.03228 -1.02540 -1.01663 -1.01331 -1.00906 -1.00606 -0.99270 -0.59924 -0.58306 -0.55739 -0.55257 -0.54804 -0.54433 -0.53976 -0.53355 -0.52942 -0.52427 -0.52114 -0.51126 -0.50383 -0.44380 -0.43679 -0.43440 -0.43112 -0.42474 -0.41938 -0.40705 -0.40582 -0.40010 -0.39516 -0.39423 -0.38715 -0.38077 -0.37723 -0.37141 -0.33927 -0.33765 -0.33422 -0.33298 -0.32964 -0.32377 -0.32041 -0.31339 -0.00493 0.01782 0.02418 0.03332 0.05262 0.06294 0.07388 0.08153 0.08893 0.10115 0.10896 0.11724 0.11983 0.12684 0.13531 0.13956 0.14306 0.15270 0.15657 0.16314 0.16805 0.17370 0.18017 0.18408 0.18679 0.19362 0.19616 0.20141 0.20714 0.21008 0.22349 0.22600 0.22969 0.23454 0.23753 0.24206 0.24663 0.25161 0.25511 0.26077 0.26686 0.27037 0.27310 0.27543 0.27931 0.28047 0.28696 0.29219 0.29353 0.29566 0.30081 0.30463 0.31160 0.31906 0.32107 0.32590 0.33860 0.35081 0.36451 0.38202 0.39043 0.40060 0.40891 0.41809 0.44110 0.44699 0.45405 0.46236 0.47147 0.49516 0.50385 0.50747 0.51183 0.52292 0.52563 0.53251 0.54894 0.55709 0.56727 0.57209 0.57826 0.58266 0.58953 0.59941 0.60924 0.61558 0.62511 0.64341 0.65048 0.67045 0.67541 0.68359 0.69777 0.71371 0.72575 0.78364 0.93544 0.95375 0.96150 0.96846 0.97162 0.98534 0.99162 1.00147 1.01026 1.01481 1.02524 1.03287 1.04934 1.05485 1.06137 1.06432 1.06721 1.07415 1.07936 1.09222 1.10229 1.10699 1.11497 1.12196 1.13403 1.14070 1.15344 1.15496 1.17898 1.24428 1.24815 1.25909 1.26610 1.28260 1.28901 1.29851 1.30818 1.31942 1.32972 1.33143 1.33449 1.34699 1.35416 1.36156 1.36628 1.37092 1.38098 1.39051 1.39632 1.40830 1.41825 1.42247 1.44408 1.44904 1.46206 1.47003 1.47557 1.48229 1.48480 1.50394 1.52500 1.52778 1.54382 1.54770 1.55935 1.58380 1.59181 1.60830 1.61803 1.62162 1.64049 1.67072 1.67661 1.69038 1.70928 1.72534 1.74137 1.75145 1.78076 1.79119 1.79927 1.82959 1.84119 1.87809 1.90161 1.97282 2.00711 2.02143 2.02974 2.03834 2.04406 2.09552 2.12106 2.16810 2.18660 2.21085 2.22495 2.24376 2.28222 2.30575 2.30966 2.32320 2.35694 2.37127 2.37548 2.39266 2.40595 2.41798 2.44774 2.48527 2.53403 2.58578 2.59388 2.63598 2.65951 2.68474 2.70353 2.71756 2.72233 2.73767 2.76322 2.77215 2.78026 2.82700 2.83374 2.85280 2.87332 2.91510 3.06676 3.07675 3.09656 3.09955 3.10162 3.11300 3.12304 3.12996 3.13717 3.14667 3.16093 3.17436 3.17998 3.18636 3.20500 3.22172 3.23397 3.27337 3.29007 3.29646 3.30808 3.32378 3.33053 3.33792 3.37141 3.38052 3.47163 3.61962 3.67822 3.68821 3.69798 3.70105 3.72092 3.72971 3.77330 3.78308 3.79716 3.80136 3.81557 3.82431 3.82716 3.83341 3.87898 3.89030 3.91463 3.92195 3.92408 3.92963 3.93564 3.93916 3.95066 3.95830 3.96229 3.97353 4.08314 4.23446 4.25062 4.39421 4.64875 4.65460 4.98917 5.00709 5.01346 5.03373 5.04363 5.05162 5.05800 5.07940 5.09162 5.35440 5.37042 5.38960 5.41973 5.44106 5.45961 5.47423 5.50584 5.57617 5.62813 5.65236 5.66067 5.66630 5.67223 5.70831 5.71703 5.75457 5.81086 6.32368 6.32809 6.35251 6.39964 6.43081 6.44672 6.51038 6.62687 6.66654 14.55420 49.87887 49.89672 49.91048 49.92126 49.92521 49.93217 49.94368 49.95592 49.97302 66.82773 66.84553 66.84762 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 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.995711 -0.425359 -0.450343 -0.405485 -0.915498 0.591990 0.569267 0.381069 0.317201 0.403678 -0.802730 0.391935 -0.750604 0.327474 0.437985 0.433967 -0.677364 0.368515 -0.725755 0.340572 -0.741433 0.348239 -0.740890 0.392404 0.353184 -0.682748 0.366581 0.299980 -0.785927 0.400221 0.384163 -0.00000 -5.1817 -0.4637 6.8212 8.5787 -68.0236 -83.9772 -95.9153 25.8539 -4.5317 19.0851 14.6151 -1.3385 -13.2766 25.8539 -4.5317 19.0851 -78.3836 -38.2723 23.2871 10.0245 12.8839 68.9515 6.6326 10.4455 36.8865 -9.3770 -1449.4460 -1522.7959 -933.1273 267.2950 -67.0416 210.8449 221.6072 -84.7029 63.5539 -509.6617 -412.3033 -439.9989 113.3491 49.5952 1.5973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-135 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF305 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0438127 RMSD=7.673e-10 Dipole=2.3568108,1.756793,-1.6584647 Quadrupole=20.5411602,-4.7924111,-15.7487491,-2.4305639,12.9038111,-13.096881 PG=C01 [X(B1F3H18O9)] 0 -0.8753410354 -1.7343913667 -0.5483276114 0 -2.1204117842 -1.4091064846 -1.1176493504 0 -0.8196635488 -1.1906725589 0.7691389816 0 -0.6902326049 -3.1131706678 -0.4856940224 0 0.1873168307 -1.1481693951 -1.4024700099 0 1.1542655991 -1.391948629 -1.1591030825 0 0.1218217958 -0.1230903805 -1.5900195582 0 0.7643629074 0.9064211425 2.4932027503 0 -2.781909973 0.4190918399 -1.5063485854 0 2.5083384207 0.2542104468 1.4796987882 0 0.0192405685 1.3066896532 -1.9135553983 0 -0.9169083285 1.534084079 -1.7360592805 0 2.6237930237 -1.6819017061 -0.8666687185 0 2.7068039019 -2.5012077187 -0.3613720216 0 0.5738170845 1.8240665811 -1.2852516243 0 2.9160372383 -0.9600970536 -0.2586918986 0 -2.7016966646 1.3825425022 -1.4216057998 0 -3.4009572084 1.7597386915 -1.970167696 0 1.1582213634 0.0045928609 2.5270610466 0 0.5629097849 -0.531123198 1.980787981 0 3.1514407462 0.4354736081 0.7476348713 0 4.0164832234 0.5397553809 1.163770494 0 1.6827073052 2.5898411858 -0.1610371365 0 2.3383644774 1.9094063075 0.1103075601 0 2.190921789 3.3446626188 -0.482849869 0 -2.2820323075 1.2447339376 1.3516499959 0 -2.5255482104 1.4588407308 0.4306379344 0 -1.8816356141 0.3649109936 1.2753135596 0 0.0543568751 2.5313178397 2.1375620515 0 -0.8041462444 2.1726158412 1.8241288278 0 0.5793202263 2.679613797 1.3268571024 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8753,-1.7344,-.5483;-2.1204,-1.4091,-1.1176;-.8197,-1.1907,.7691;-.6902,-3.1132,-.4857;.1873,-1.1482,-1.4025;1.1543,-1.3919,-1.1591;.1218,-.1231,-1.59;.7644,.9064,2.4932;-2.7819,.4191,-1.5063;2.5083,.2542,1.4797;.0192,1.3067,-1.9136;-.9169,1.5341,-1.7361;2.6238,-1.6819,-.8667;2.7068,-2.5012,-.3614;.5738,1.8241,-1.2853;2.916,-.9601,-.2587;-2.7017,1.3825,-1.4216;-3.401,1.7597,-1.9702;1.1582,.0046,2.5271;.5629,-.5311,1.9808;3.1514,.4355,.7476;4.0165,.5398,1.1638;1.6827,2.5898,-.161;2.3384,1.9094,.1103;2.1909,3.3447,-.4829;-2.282,1.2447,1.3517;-2.5255,1.4588,.4306;-1.8816,.3649,1.2753;.0544,2.5313,2.1376;-.8041,2.1726,1.8241;.5793,2.6796,1.3269; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF305 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 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 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 407 A 394 A 394 612 407 61 61 1093.9875686208 31 31 31 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) -0.0341470373 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407174 0.000000 1.426341 2.302092 0.000000 1.392559 2.312707 2.299425 0.000000 1.484068 2.339834 2.394097 2.339188 0.000000 2.147002 3.274985 2.766772 2.611180 1.026472 0.000000 2.162347 2.627657 2.755314 3.289308 1.044151 1.691635 0.000000 4.348957 5.169318 3.143141 5.210258 4.441913 4.332882 4.259749 0.000000 3.031551 1.982669 3.408753 4.230098 3.359078 4.346714 2.955101 5.367490 0.000000 4.417773 5.562209 3.697050 5.043102 3.957361 3.392142 3.906531 2.119910 6.077038 0.000000 3.451420 3.547834 3.759977 4.698649 2.513124 3.023265 1.469513 4.487197 2.966495 4.337914 0.000000 3.477839 3.239324 3.702671 4.817860 2.919774 3.631020 1.961253 4.594267 2.184996 4.869445 0.979586 0.000000 3.513977 4.758664 3.843770 3.629936 2.551151 1.526139 3.035291 4.630943 5.834808 3.044224 4.100164 4.861581 0.000000 3.668068 5.006661 3.928299 3.453956 3.043421 2.068141 3.721176 4.851145 6.321796 3.319828 4.912469 5.595055 0.966167 0.000000 3.912255 4.211932 3.905248 5.158820 2.999552 3.270411 2.022030 3.892955 3.644687 3.721797 0.984886 1.584165 4.082821 4.910314 0.000000 3.880460 5.128863 3.881374 4.206238 2.964712 2.025111 3.206346 3.960621 5.993781 2.159343 4.033401 4.805728 0.987950 1.558635 3.780395 0.000000 3.716647 2.867679 3.868184 5.013318 3.840738 4.757642 3.204302 5.250332 0.970491 6.069198 2.766092 1.818603 6.169247 6.742365 3.307949 6.196714 0.000000 4.539748 3.522522 4.782448 5.770350 4.653377 5.598305 4.012422 6.164391 1.547799 7.006281 3.450538 2.505240 7.025682 7.618965 4.033866 7.087388 0.965486 0.000000 4.076452 5.102146 2.903615 4.713165 4.208650 3.941846 4.247444 0.984665 5.653745 1.726874 4.765691 4.981938 4.063197 4.125553 4.264474 3.432341 5.691193 6.640159 0.000000 3.148467 4.191823 1.953102 3.784292 3.459516 3.309024 3.621010 1.539378 4.924515 2.156973 4.340397 4.502210 3.698586 3.736740 4.026668 3.276660 5.088817 6.047342 0.969434 0.000000 4.754241 5.888479 4.291210 5.373307 3.989600 3.311168 3.867197 2.994485 6.347075 0.991138 4.201384 4.891538 2.714345 3.170441 3.564402 1.736585 6.313617 7.216235 2.706462 3.025800 0.000000 5.659767 6.831136 5.151546 6.182053 4.908889 4.161672 4.815715 3.532438 7.304947 1.567114 5.102555 5.808275 3.316328 3.645377 4.415780 2.341781 7.247648 8.144222 3.211638 3.706949 0.965579 0.000000 5.039106 5.600929 4.628107 6.185515 4.213083 4.138845 3.440691 3.274485 5.143425 2.971338 2.735858 3.217657 4.430727 5.196892 1.754966 3.759348 4.719068 5.459457 3.766227 3.947376 2.761189 3.377052 0.000000 4.902955 5.692196 4.474113 5.895244 4.032899 3.729938 3.454738 3.026822 5.572416 2.154947 3.136499 3.761215 3.732753 4.451039 2.251332 2.950240 5.294012 6.106602 3.295717 3.550651 1.799932 2.408695 0.983110 0.000000 5.933215 6.448945 5.585729 7.071398 5.004565 4.895657 4.187160 4.103289 5.859656 3.674676 3.304005 3.808850 5.059747 5.869846 2.360315 4.371155 5.354334 5.999434 4.613253 4.872540 3.301525 3.729817 0.965195 1.559979 0.000000 3.803141 3.628557 2.899836 4.990089 4.405547 5.006408 4.037682 3.270798 3.016574 4.893382 3.995155 3.388397 6.128071 6.469545 3.929981 5.871491 2.808212 3.542837 3.841209 3.412210 5.526515 6.340630 4.451595 4.830195 5.270902 0.000000 3.725357 3.284273 3.169313 5.011121 4.185263 4.918872 3.687022 3.922098 2.213304 5.281257 3.463285 2.699622 6.169520 6.609597 3.561423 5.994772 1.862164 2.573081 4.481070 3.987668 5.777194 6.646832 4.397574 4.895229 5.160995 0.976425 0.000000 2.957257 2.988381 1.950343 4.076474 3.706818 4.269618 3.530173 2.962734 2.924222 4.396123 3.830034 3.371354 5.392255 5.652181 3.835998 5.208309 2.996906 3.845391 3.307179 2.697475 5.061154 5.901764 4.440491 4.642317 5.343761 0.969656 1.524724 0.000000 5.125877 5.554544 4.060752 6.268663 5.107654 5.241166 4.576603 1.808557 5.077794 3.411748 4.232316 4.116160 5.777424 6.213410 3.533511 5.110893 4.645771 5.422912 2.784702 3.108335 3.989535 4.540158 2.817536 3.116605 3.477499 2.780588 3.274096 3.030653 0.000000 4.571468 4.818231 3.524905 5.769558 4.735140 5.043924 4.217119 2.123942 4.251879 3.843366 3.924038 3.618754 5.817943 6.240818 3.418847 5.290727 3.841836 4.616338 3.007545 3.033742 4.452322 5.132326 3.209268 3.589128 3.958065 1.807857 2.326911 2.174851 0.981802 0.000000 5.011566 5.475564 4.152989 6.201085 4.717501 4.805016 4.070949 2.130450 4.943165 3.102749 3.563549 3.596164 5.292848 5.849548 2.748655 4.606702 4.472305 5.249681 2.988537 3.276695 3.462292 4.052121 1.854549 2.273202 2.512885 3.201068 3.454519 3.378877 0.977149 1.555090 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7578,-1.0415,-.3563;2.816,-.1761,-.0224;.9435,-.4081,-1.3413;2.2305,-2.2514,-.8583;.9765,-1.3086,.8768;.2285,-2.0074,.8003;.6232,-.4736,1.3946;-1.9672,.6947,-1.7789;2.6389,1.6097,.8206;-2.6478,-.985,-.6791;.1636,.6869,2.1702;.7299,1.4268,1.8677;-.9156,-3.0173,.7826;-.7968,-3.6414,.0547;-.7639,.9016,1.9177;-1.7226,-2.4933,.5586;2.0921,2.3594,1.105;2.6852,2.9641,1.5685;-1.8715,-.251,-2.0359;-.9353,-.4437,-1.8737;-2.9553,-1.3238,.2001;-3.8528,-1.6541,.0666;-2.4411,1.0907,1.4368;-2.7494,.2178,1.106;-3.0703,1.362,2.1166;.737,2.4844,-1.3515;1.191,2.6377,-.5007;.8604,1.534,-1.4994;-2.0238,2.3487,-1.0495;-1.053,2.4867,-1.0977;-2.1915,2.0361,-.139; 0.4959220 0.4291126 0.3345130 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= 394 RedAO= T EigKep= 1.66D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04381270415 -1013.04381270 1 1.009740267113e+03 -4.588260899771e+03 1.471511352149e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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 7.6529 162.01 0.0428 0.000 61 62 0.67727 61 64 -0.12806 -1012.76257366 2 Singlet-A 7.7747 159.47 0.0275 0.000 60 62 0.66635 60 63 0.13665 3 Singlet-A 7.8661 157.62 0.0519 0.000 59 62 0.67479 59 63 -0.11497 4 Singlet-A 8.0205 154.58 0.0081 0.000 58 62 0.66555 58 64 -0.14194 5 Singlet-A 8.1192 152.70 0.0746 0.000 55 62 0.10745 57 62 0.66489 6 Singlet-A 8.1415 152.29 0.0243 0.000 54 62 0.15485 54 63 0.13937 56 62 0.62306 56 64 -0.10756 58 63 -0.10068 7 Singlet-A 8.2042 151.12 0.0961 0.000 54 63 -0.15142 55 62 0.62958 56 62 0.11531 57 62 -0.13925 8 Singlet-A 8.2538 150.21 0.1052 0.000 54 62 0.61154 55 63 -0.17175 56 62 -0.16005 56 63 0.11258 56 64 0.11070 9 Singlet-A 8.4423 146.86 0.0023 0.000 60 62 0.10420 60 63 -0.12862 61 63 0.67510 10 Singlet-A 8.5653 144.75 0.0118 0.000 60 63 0.58123 61 62 0.10432 61 63 0.10658 61 64 0.33285 11 Singlet-A 8.5808 144.49 0.0072 0.000 60 63 -0.32455 61 62 0.11622 61 63 -0.10901 61 64 0.57360 61 66 -0.10781 12 Singlet-A 8.6883 142.70 0.0126 0.000 59 62 0.12608 59 63 0.68199 13 Singlet-A 8.7953 140.97 0.0208 0.000 58 63 0.19126 59 64 -0.12850 60 64 -0.42728 61 65 0.44358 14 Singlet-A 8.7964 140.95 0.0108 0.000 58 63 -0.10736 60 64 0.45581 61 65 0.48776 15 Singlet-A 8.8132 140.68 0.0048 0.000 55 62 -0.14044 57 63 -0.28484 58 63 0.52492 60 64 0.26019 16 Singlet-A 8.8379 140.29 0.0186 0.000 57 63 -0.35202 58 64 -0.11180 59 64 0.53690 17 Singlet-A 8.8629 139.89 0.0090 0.000 54 62 0.10044 55 63 0.16308 56 62 0.12267 57 63 0.41519 58 63 0.24625 58 64 0.15664 59 64 0.37539 18 Singlet-A 8.9015 139.28 0.0140 0.000 54 62 -0.18465 54 63 0.30460 55 62 0.13334 56 63 0.44657 57 63 -0.10267 58 62 0.10496 58 64 0.14025 60 65 0.25649 19 Singlet-A 8.9150 139.07 0.0167 0.000 55 63 0.40760 56 62 0.10885 56 63 0.26994 57 63 -0.11264 58 62 -0.10063 58 64 -0.25276 60 65 -0.28010 20 Singlet-A 8.9287 138.86 0.0064 0.000 54 62 0.10376 55 63 0.29491 56 63 -0.11011 58 64 -0.14485 60 65 0.54631 PT7074.600S Fri Sep 30 00:49:16 2022 -24.65866 -24.65577 -24.65080 -19.16266 -19.14218 -19.13710 -19.13433 -19.13404 -19.12913 -19.12205 -19.12161 -19.11212 -6.87432 -1.21216 -1.16887 -1.16700 -1.06372 -1.03355 -1.03228 -1.02540 -1.01663 -1.01331 -1.00906 -1.00606 -0.99270 -0.59924 -0.58306 -0.55739 -0.55257 -0.54804 -0.54433 -0.53976 -0.53355 -0.52942 -0.52427 -0.52114 -0.51126 -0.50383 -0.44380 -0.43679 -0.43440 -0.43112 -0.42474 -0.41938 -0.40705 -0.40582 -0.40010 -0.39516 -0.39423 -0.38715 -0.38077 -0.37723 -0.37141 -0.33927 -0.33765 -0.33422 -0.33298 -0.32964 -0.32377 -0.32041 -0.31339 -0.00493 0.01782 0.02418 0.03332 0.05262 0.06294 0.07388 0.08153 0.08893 0.10115 0.10896 0.11724 0.11983 0.12684 0.13531 0.13956 0.14306 0.15270 0.15657 0.16314 0.16805 0.17370 0.18017 0.18408 0.18679 0.19362 0.19616 0.20141 0.20714 0.21008 0.22349 0.22600 0.22969 0.23454 0.23753 0.24206 0.24663 0.25161 0.25511 0.26077 0.26686 0.27037 0.27310 0.27543 0.27931 0.28047 0.28696 0.29219 0.29353 0.29566 0.30081 0.30463 0.31160 0.31906 0.32107 0.32590 0.33860 0.35081 0.36451 0.38202 0.39043 0.40060 0.40891 0.41809 0.44110 0.44699 0.45405 0.46236 0.47147 0.49516 0.50385 0.50747 0.51183 0.52292 0.52563 0.53251 0.54894 0.55709 0.56727 0.57209 0.57826 0.58266 0.58953 0.59941 0.60924 0.61558 0.62511 0.64341 0.65048 0.67045 0.67541 0.68359 0.69777 0.71371 0.72575 0.78364 0.93544 0.95375 0.96150 0.96846 0.97162 0.98534 0.99162 1.00147 1.01026 1.01481 1.02524 1.03287 1.04934 1.05485 1.06137 1.06432 1.06721 1.07415 1.07936 1.09222 1.10229 1.10699 1.11497 1.12196 1.13403 1.14070 1.15344 1.15496 1.17898 1.24428 1.24815 1.25909 1.26610 1.28260 1.28901 1.29851 1.30818 1.31942 1.32972 1.33143 1.33449 1.34699 1.35416 1.36156 1.36628 1.37092 1.38098 1.39051 1.39632 1.40830 1.41825 1.42247 1.44408 1.44904 1.46206 1.47003 1.47557 1.48229 1.48480 1.50394 1.52500 1.52778 1.54382 1.54770 1.55935 1.58380 1.59181 1.60830 1.61803 1.62162 1.64049 1.67072 1.67661 1.69038 1.70928 1.72534 1.74137 1.75145 1.78076 1.79119 1.79927 1.82959 1.84119 1.87809 1.90161 1.97282 2.00711 2.02143 2.02974 2.03834 2.04406 2.09552 2.12106 2.16810 2.18660 2.21085 2.22495 2.24376 2.28222 2.30575 2.30966 2.32320 2.35694 2.37127 2.37548 2.39266 2.40595 2.41798 2.44774 2.48527 2.53403 2.58578 2.59388 2.63598 2.65951 2.68474 2.70353 2.71756 2.72233 2.73767 2.76322 2.77215 2.78026 2.82700 2.83374 2.85280 2.87332 2.91510 3.06676 3.07675 3.09656 3.09955 3.10162 3.11300 3.12304 3.12996 3.13717 3.14667 3.16093 3.17436 3.17998 3.18636 3.20500 3.22172 3.23397 3.27337 3.29007 3.29646 3.30808 3.32378 3.33053 3.33792 3.37141 3.38052 3.47163 3.61962 3.67822 3.68821 3.69798 3.70105 3.72092 3.72971 3.77330 3.78308 3.79716 3.80136 3.81557 3.82431 3.82716 3.83341 3.87898 3.89030 3.91463 3.92195 3.92408 3.92963 3.93564 3.93916 3.95066 3.95830 3.96229 3.97353 4.08314 4.23446 4.25062 4.39421 4.64875 4.65460 4.98917 5.00709 5.01346 5.03373 5.04363 5.05162 5.05800 5.07940 5.09162 5.35440 5.37042 5.38960 5.41973 5.44106 5.45961 5.47423 5.50584 5.57617 5.62813 5.65236 5.66067 5.66630 5.67223 5.70831 5.71703 5.75457 5.81086 6.32368 6.32809 6.35251 6.39964 6.43081 6.44672 6.51038 6.62687 6.66654 14.55420 49.87887 49.89672 49.91048 49.92126 49.92521 49.93217 49.94368 49.95592 49.97302 66.82773 66.84553 66.84762 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 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.995711 -0.425359 -0.450343 -0.405485 -0.915498 0.591990 0.569267 0.381069 0.317201 0.403678 -0.802730 0.391935 -0.750604 0.327474 0.437985 0.433967 -0.677364 0.368515 -0.725755 0.340572 -0.741433 0.348239 -0.740890 0.392404 0.353184 -0.682748 0.366581 0.299980 -0.785927 0.400221 0.384163 -0.00000 -5.1817 -0.4637 6.8212 8.5787 -68.0236 -83.9772 -95.9153 25.8539 -4.5317 19.0851 14.6151 -1.3385 -13.2766 25.8539 -4.5317 19.0851 -78.3836 -38.2723 23.2871 10.0245 12.8839 68.9515 6.6326 10.4455 36.8865 -9.3770 -1449.4460 -1522.7959 -933.1273 267.2950 -67.0416 210.8449 221.6072 -84.7029 63.5539 -509.6617 -412.3033 -439.9989 113.3491 49.5952 1.5973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-135 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF305 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0438127 RMSD=7.673e-10 PG=C01 [X(B1F3H18O9)] 0 -0.8753410354 -1.7343913667 -0.5483276114 0 -2.1204117842 -1.4091064846 -1.1176493504 0 -0.8196635488 -1.1906725589 0.7691389816 0 -0.6902326049 -3.1131706678 -0.4856940224 0 0.1873168307 -1.1481693951 -1.4024700099 0 1.1542655991 -1.391948629 -1.1591030825 0 0.1218217958 -0.1230903805 -1.5900195582 0 0.7643629074 0.9064211425 2.4932027503 0 -2.781909973 0.4190918399 -1.5063485854 0 2.5083384207 0.2542104468 1.4796987882 0 0.0192405685 1.3066896532 -1.9135553983 0 -0.9169083285 1.534084079 -1.7360592805 0 2.6237930237 -1.6819017061 -0.8666687185 0 2.7068039019 -2.5012077187 -0.3613720216 0 0.5738170845 1.8240665811 -1.2852516243 0 2.9160372383 -0.9600970536 -0.2586918986 0 -2.7016966646 1.3825425022 -1.4216057998 0 -3.4009572084 1.7597386915 -1.970167696 0 1.1582213634 0.0045928609 2.5270610466 0 0.5629097849 -0.531123198 1.980787981 0 3.1514407462 0.4354736081 0.7476348713 0 4.0164832234 0.5397553809 1.163770494 0 1.6827073052 2.5898411858 -0.1610371365 0 2.3383644774 1.9094063075 0.1103075601 0 2.190921789 3.3446626188 -0.482849869 0 -2.2820323075 1.2447339376 1.3516499959 0 -2.5255482104 1.4588407308 0.4306379344 0 -1.8816356141 0.3649109936 1.2753135596 0 0.0543568751 2.5313178397 2.1375620515 0 -0.8041462444 2.1726158412 1.8241288278 0 0.5793202263 2.679613797 1.3268571024 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8753,-1.7344,-.5483;-2.1204,-1.4091,-1.1176;-.8197,-1.1907,.7691;-.6902,-3.1132,-.4857;.1873,-1.1482,-1.4025;1.1543,-1.3919,-1.1591;.1218,-.1231,-1.59;.7644,.9064,2.4932;-2.7819,.4191,-1.5063;2.5083,.2542,1.4797;.0192,1.3067,-1.9136;-.9169,1.5341,-1.7361;2.6238,-1.6819,-.8667;2.7068,-2.5012,-.3614;.5738,1.8241,-1.2853;2.916,-.9601,-.2587;-2.7017,1.3825,-1.4216;-3.401,1.7597,-1.9702;1.1582,.0046,2.5271;.5629,-.5311,1.9808;3.1514,.4355,.7476;4.0165,.5398,1.1638;1.6827,2.5898,-.161;2.3384,1.9094,.1103;2.1909,3.3447,-.4829;-2.282,1.2447,1.3517;-2.5255,1.4588,.4306;-1.8816,.3649,1.2753;.0544,2.5313,2.1376;-.8041,2.1726,1.8241;.5793,2.6796,1.3269; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF305 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 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 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 747 A 669 A 669 952 747 61 61 1093.9875686208 31 31 31 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) -0.0341470373 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.407174 0.000000 1.426341 2.302092 0.000000 1.392559 2.312707 2.299425 0.000000 1.484068 2.339834 2.394097 2.339188 0.000000 2.147002 3.274985 2.766772 2.611180 1.026472 0.000000 2.162347 2.627657 2.755314 3.289308 1.044151 1.691635 0.000000 4.348957 5.169318 3.143141 5.210258 4.441913 4.332882 4.259749 0.000000 3.031551 1.982669 3.408753 4.230098 3.359078 4.346714 2.955101 5.367490 0.000000 4.417773 5.562209 3.697050 5.043102 3.957361 3.392142 3.906531 2.119910 6.077038 0.000000 3.451420 3.547834 3.759977 4.698649 2.513124 3.023265 1.469513 4.487197 2.966495 4.337914 0.000000 3.477839 3.239324 3.702671 4.817860 2.919774 3.631020 1.961253 4.594267 2.184996 4.869445 0.979586 0.000000 3.513977 4.758664 3.843770 3.629936 2.551151 1.526139 3.035291 4.630943 5.834808 3.044224 4.100164 4.861581 0.000000 3.668068 5.006661 3.928299 3.453956 3.043421 2.068141 3.721176 4.851145 6.321796 3.319828 4.912469 5.595055 0.966167 0.000000 3.912255 4.211932 3.905248 5.158820 2.999552 3.270411 2.022030 3.892955 3.644687 3.721797 0.984886 1.584165 4.082821 4.910314 0.000000 3.880460 5.128863 3.881374 4.206238 2.964712 2.025111 3.206346 3.960621 5.993781 2.159343 4.033401 4.805728 0.987950 1.558635 3.780395 0.000000 3.716647 2.867679 3.868184 5.013318 3.840738 4.757642 3.204302 5.250332 0.970491 6.069198 2.766092 1.818603 6.169247 6.742365 3.307949 6.196714 0.000000 4.539748 3.522522 4.782448 5.770350 4.653377 5.598305 4.012422 6.164391 1.547799 7.006281 3.450538 2.505240 7.025682 7.618965 4.033866 7.087388 0.965486 0.000000 4.076452 5.102146 2.903615 4.713165 4.208650 3.941846 4.247444 0.984665 5.653745 1.726874 4.765691 4.981938 4.063197 4.125553 4.264474 3.432341 5.691193 6.640159 0.000000 3.148467 4.191823 1.953102 3.784292 3.459516 3.309024 3.621010 1.539378 4.924515 2.156973 4.340397 4.502210 3.698586 3.736740 4.026668 3.276660 5.088817 6.047342 0.969434 0.000000 4.754241 5.888479 4.291210 5.373307 3.989600 3.311168 3.867197 2.994485 6.347075 0.991138 4.201384 4.891538 2.714345 3.170441 3.564402 1.736585 6.313617 7.216235 2.706462 3.025800 0.000000 5.659767 6.831136 5.151546 6.182053 4.908889 4.161672 4.815715 3.532438 7.304947 1.567114 5.102555 5.808275 3.316328 3.645377 4.415780 2.341781 7.247648 8.144222 3.211638 3.706949 0.965579 0.000000 5.039106 5.600929 4.628107 6.185515 4.213083 4.138845 3.440691 3.274485 5.143425 2.971338 2.735858 3.217657 4.430727 5.196892 1.754966 3.759348 4.719068 5.459457 3.766227 3.947376 2.761189 3.377052 0.000000 4.902955 5.692196 4.474113 5.895244 4.032899 3.729938 3.454738 3.026822 5.572416 2.154947 3.136499 3.761215 3.732753 4.451039 2.251332 2.950240 5.294012 6.106602 3.295717 3.550651 1.799932 2.408695 0.983110 0.000000 5.933215 6.448945 5.585729 7.071398 5.004565 4.895657 4.187160 4.103289 5.859656 3.674676 3.304005 3.808850 5.059747 5.869846 2.360315 4.371155 5.354334 5.999434 4.613253 4.872540 3.301525 3.729817 0.965195 1.559979 0.000000 3.803141 3.628557 2.899836 4.990089 4.405547 5.006408 4.037682 3.270798 3.016574 4.893382 3.995155 3.388397 6.128071 6.469545 3.929981 5.871491 2.808212 3.542837 3.841209 3.412210 5.526515 6.340630 4.451595 4.830195 5.270902 0.000000 3.725357 3.284273 3.169313 5.011121 4.185263 4.918872 3.687022 3.922098 2.213304 5.281257 3.463285 2.699622 6.169520 6.609597 3.561423 5.994772 1.862164 2.573081 4.481070 3.987668 5.777194 6.646832 4.397574 4.895229 5.160995 0.976425 0.000000 2.957257 2.988381 1.950343 4.076474 3.706818 4.269618 3.530173 2.962734 2.924222 4.396123 3.830034 3.371354 5.392255 5.652181 3.835998 5.208309 2.996906 3.845391 3.307179 2.697475 5.061154 5.901764 4.440491 4.642317 5.343761 0.969656 1.524724 0.000000 5.125877 5.554544 4.060752 6.268663 5.107654 5.241166 4.576603 1.808557 5.077794 3.411748 4.232316 4.116160 5.777424 6.213410 3.533511 5.110893 4.645771 5.422912 2.784702 3.108335 3.989535 4.540158 2.817536 3.116605 3.477499 2.780588 3.274096 3.030653 0.000000 4.571468 4.818231 3.524905 5.769558 4.735140 5.043924 4.217119 2.123942 4.251879 3.843366 3.924038 3.618754 5.817943 6.240818 3.418847 5.290727 3.841836 4.616338 3.007545 3.033742 4.452322 5.132326 3.209268 3.589128 3.958065 1.807857 2.326911 2.174851 0.981802 0.000000 5.011566 5.475564 4.152989 6.201085 4.717501 4.805016 4.070949 2.130450 4.943165 3.102749 3.563549 3.596164 5.292848 5.849548 2.748655 4.606702 4.472305 5.249681 2.988537 3.276695 3.462292 4.052121 1.854549 2.273202 2.512885 3.201068 3.454519 3.378877 0.977149 1.555090 0.000000 BF3H18O9 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7578,-1.0415,-.3563;2.816,-.1761,-.0224;.9435,-.4081,-1.3413;2.2305,-2.2514,-.8583;.9765,-1.3086,.8768;.2285,-2.0074,.8003;.6232,-.4736,1.3946;-1.9672,.6947,-1.7789;2.6389,1.6097,.8206;-2.6478,-.985,-.6791;.1636,.6869,2.1702;.7299,1.4268,1.8677;-.9156,-3.0173,.7826;-.7968,-3.6414,.0547;-.7639,.9016,1.9177;-1.7226,-2.4933,.5586;2.0921,2.3594,1.105;2.6852,2.9641,1.5685;-1.8715,-.251,-2.0359;-.9353,-.4437,-1.8737;-2.9553,-1.3238,.2001;-3.8528,-1.6541,.0666;-2.4411,1.0907,1.4368;-2.7494,.2178,1.106;-3.0703,1.362,2.1166;.737,2.4844,-1.3515;1.191,2.6377,-.5007;.8604,1.534,-1.4994;-2.0238,2.3487,-1.0495;-1.053,2.4867,-1.0977;-2.1915,2.0361,-.139; 0.4959220 0.4291126 0.3345130 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= 669 RedAO= T EigKep= 3.78D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.05074807918 -1013.08994712162 -0.039199042441 -1013.09012117387 -0.000174052248 -1013.09027554037 -0.000154366501 -1013.09028556604 -0.000010025676 -1013.09028649175 -0.000000925704 -1013.09028652822 -0.000000036468 -1013.09028653979 -0.000000011572 -1013.09028653989 -0.000000000100 -1013.09028654 9 1.009614003093e+03 -4.588607806695e+03 1.471938049257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3048.600S Fri Sep 30 00:55:38 2022 -24.65660 -24.65368 -24.64879 -19.16049 -19.14186 -19.13678 -19.13407 -19.13362 -19.12885 -19.12171 -19.12146 -19.11199 -6.86374 -1.20825 -1.16578 -1.16370 -1.06146 -1.03252 -1.03126 -1.02443 -1.01542 -1.01223 -1.00788 -1.00492 -0.99148 -0.59572 -0.58081 -0.55600 -0.55131 -0.54553 -0.54306 -0.53857 -0.53244 -0.52823 -0.52286 -0.51923 -0.50869 -0.50104 -0.44328 -0.43613 -0.43366 -0.43037 -0.42377 -0.41894 -0.40664 -0.40530 -0.39950 -0.39500 -0.39394 -0.38692 -0.38005 -0.37706 -0.37097 -0.33945 -0.33767 -0.33436 -0.33301 -0.32965 -0.32385 -0.32061 -0.31358 -0.00544 0.01693 0.02343 0.03252 0.05106 0.06118 0.07201 0.07988 0.08673 0.09902 0.10702 0.11518 0.11792 0.12553 0.13370 0.13679 0.14100 0.15069 0.15485 0.16086 0.16569 0.17105 0.17672 0.18159 0.18366 0.18880 0.19263 0.19699 0.20040 0.20516 0.21729 0.22129 0.22345 0.23004 0.23403 0.23786 0.24140 0.24679 0.25096 0.25423 0.25907 0.26296 0.26848 0.26973 0.27131 0.27577 0.27927 0.28425 0.28827 0.29035 0.29146 0.29429 0.30464 0.30723 0.31284 0.31589 0.32362 0.34125 0.35677 0.37170 0.37786 0.38411 0.39481 0.40189 0.41552 0.42257 0.42683 0.43770 0.44601 0.44903 0.46234 0.46806 0.47948 0.48789 0.49132 0.49797 0.50365 0.51664 0.52015 0.52556 0.53303 0.54110 0.54649 0.55077 0.55315 0.56030 0.57340 0.58155 0.58599 0.59363 0.59827 0.61082 0.62000 0.62258 0.62894 0.63499 0.64526 0.65705 0.66037 0.66471 0.67793 0.69018 0.69363 0.70415 0.70663 0.72130 0.72400 0.73724 0.74510 0.76273 0.76791 0.77679 0.79316 0.79697 0.80562 0.82159 0.82976 0.83277 0.84153 0.84919 0.85654 0.86424 0.87159 0.88608 0.88997 0.89440 0.89841 0.90612 0.91304 0.92572 0.92975 0.94014 0.95225 0.95863 0.96510 0.96951 0.97552 0.98391 0.98917 0.99425 0.99956 1.00522 1.01305 1.01832 1.02587 1.03323 1.03856 1.04673 1.05427 1.05612 1.06085 1.07529 1.08283 1.08811 1.09399 1.09570 1.11156 1.11952 1.12127 1.12379 1.13392 1.13721 1.15100 1.16106 1.16858 1.17349 1.17470 1.18826 1.19940 1.20757 1.21364 1.22389 1.22809 1.23608 1.24207 1.24767 1.25583 1.26590 1.27250 1.28201 1.28613 1.28972 1.29739 1.31094 1.32295 1.33270 1.34211 1.34666 1.35501 1.36082 1.37016 1.37541 1.38338 1.38911 1.39916 1.40260 1.41053 1.42327 1.42767 1.43495 1.45105 1.45262 1.45860 1.46272 1.48287 1.48677 1.49876 1.51276 1.51912 1.52079 1.53250 1.53932 1.55077 1.55714 1.56674 1.57698 1.58788 1.60687 1.60904 1.61584 1.63137 1.63683 1.65053 1.65552 1.68308 1.69445 1.69982 1.70526 1.72635 1.73710 1.75658 1.77009 1.78488 1.78579 1.80292 1.81769 1.82945 1.83596 1.84533 1.86108 1.87435 1.90879 1.92568 1.98263 2.00264 2.02472 2.05107 2.06958 2.08481 2.09354 2.11061 2.14938 2.16853 2.18029 2.19024 2.21092 2.22122 2.23204 2.25954 2.26560 2.28066 2.29486 2.31826 2.33773 2.34349 2.36101 2.37963 2.41615 2.56197 2.56956 2.63602 2.64480 2.70609 2.71827 2.73598 2.74473 2.77134 2.77859 2.79206 2.79599 2.80039 2.81441 2.82980 2.83676 2.84925 2.87746 2.88461 2.92055 2.95124 2.97149 3.01646 3.05178 3.07223 3.11339 3.13952 3.15258 3.17642 3.18984 3.20681 3.21495 3.22139 3.23811 3.24318 3.25821 3.28417 3.29388 3.31284 3.32439 3.34001 3.34287 3.35524 3.37598 3.38256 3.40078 3.40326 3.41871 3.42852 3.43093 3.43936 3.44331 3.46630 3.47464 3.47929 3.48230 3.49322 3.49764 3.50964 3.51873 3.52492 3.52763 3.54494 3.57497 3.57826 3.58169 3.59307 3.60164 3.61764 3.64688 3.68488 3.71752 3.77534 3.80347 3.82070 3.85895 3.86691 3.86939 3.95209 3.96253 3.98871 4.03103 4.03923 4.04922 4.06641 4.08387 4.10005 4.11610 4.14176 4.15198 4.15986 4.17663 4.17965 4.19689 4.21601 4.22205 4.22473 4.23433 4.23796 4.28764 4.32820 4.34325 4.35105 4.35717 4.36779 4.39915 4.41565 4.45539 4.47685 4.59942 4.62738 4.64208 4.65248 4.65809 4.66618 4.67484 4.68480 4.69401 4.71068 4.71167 4.73260 4.73789 4.74101 4.77032 4.78802 4.79855 4.81259 4.82487 4.83142 4.84069 4.84965 4.86736 4.88231 4.89997 4.90665 4.91910 4.92268 4.95944 4.98394 4.98830 5.00053 5.02910 5.03786 5.05165 5.05996 5.08176 5.10791 5.13015 5.13942 5.15633 5.16299 5.17321 5.18271 5.21082 5.21649 5.22101 5.22614 5.23430 5.25216 5.25356 5.27046 5.27720 5.28556 5.29036 5.30009 5.30405 5.31799 5.32917 5.34290 5.34885 5.35499 5.37201 5.37681 5.38758 5.39697 5.40463 5.40609 5.42468 5.43569 5.44675 5.45379 5.45810 5.47098 5.48053 5.49495 5.50392 5.52836 5.55396 5.56060 5.56654 5.57011 5.58267 5.58963 5.59866 5.60425 5.62530 5.62773 5.64483 5.67110 5.67573 5.68315 5.69539 5.72627 5.72974 5.73589 5.75200 5.76472 5.77997 5.78590 5.79954 5.81598 5.84183 5.87227 5.91120 5.92066 5.92303 5.93800 5.96467 6.09108 6.42463 6.46870 6.49001 6.51017 6.55772 6.60748 6.64094 6.64357 6.64539 6.65013 6.67679 6.71238 6.73219 6.74404 6.74714 6.77357 6.85760 6.90016 6.91224 6.93260 6.94417 6.96536 6.97424 6.98375 6.99166 7.00285 7.01418 7.01804 7.03195 7.04279 7.04895 7.06588 7.08106 7.10188 7.11528 7.13755 7.15816 7.17660 7.17935 7.22254 7.35617 7.36681 7.39196 7.44026 7.45721 7.65561 8.04345 8.06124 14.35194 14.37660 14.37835 14.38304 14.38723 14.39353 14.39775 14.40273 14.40511 14.41829 14.42241 14.42541 14.43701 14.43861 14.44086 14.45309 14.45685 14.46226 14.46795 14.47502 14.47765 14.49322 14.50142 14.50918 14.51111 14.52253 14.60744 14.66863 14.67825 14.68210 14.68649 14.68908 14.70066 14.71708 14.72486 14.78623 14.93349 15.03431 15.04325 15.04538 15.05929 15.07745 15.08062 15.08481 15.10115 15.99460 19.32646 19.33868 19.36220 19.36765 19.37415 19.38785 19.40771 19.42145 19.45201 19.47708 19.50792 19.57530 19.58195 19.62994 19.65130 50.02102 50.02388 50.03282 50.04571 50.04823 50.06847 50.07883 50.10293 50.12633 66.98204 67.06762 67.07631 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 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.335514 -0.475045 -0.483392 -0.459597 -1.287943 0.686365 0.747290 0.427976 0.353664 0.480599 -0.936678 0.413490 -0.803850 0.291941 0.499890 0.496458 -0.659420 0.331050 -0.804979 0.365279 -0.773104 0.301109 -0.740695 0.429282 0.314067 -0.735952 0.376840 0.325902 -0.871988 0.443662 0.412265 -0.00000 -5.2539 -0.4193 6.7649 8.5757 -67.7315 -82.8014 -94.4859 25.2891 -4.2029 18.3183 13.9414 -1.1285 -12.8130 25.2891 -4.2029 18.3183 -79.0458 -36.1405 22.8417 9.3480 13.0582 67.1463 5.5642 10.4957 36.2172 -8.7088 -1447.4624 -1507.6250 -921.8137 260.0847 -64.2001 206.5418 212.1323 -80.9916 61.2222 -506.1078 -408.0454 -433.1278 110.0857 50.0020 1.4115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-135 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF305 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0902865 RMSD=9.809e-09 Dipole=2.3642465,1.7763366,-1.6243401 Quadrupole=19.9815569,-4.8469201,-15.1346368,-2.5905386,12.4634432,-12.6587481 PG=C01 [X(B1F3H18O9)] 0 -0.8753410354 -1.7343913667 -0.5483276114 0 -2.1204117842 -1.4091064846 -1.1176493504 0 -0.8196635488 -1.1906725589 0.7691389816 0 -0.6902326049 -3.1131706678 -0.4856940224 0 0.1873168307 -1.1481693951 -1.4024700099 0 1.1542655991 -1.391948629 -1.1591030825 0 0.1218217958 -0.1230903805 -1.5900195582 0 0.7643629074 0.9064211425 2.4932027503 0 -2.781909973 0.4190918399 -1.5063485854 0 2.5083384207 0.2542104468 1.4796987882 0 0.0192405685 1.3066896532 -1.9135553983 0 -0.9169083285 1.534084079 -1.7360592805 0 2.6237930237 -1.6819017061 -0.8666687185 0 2.7068039019 -2.5012077187 -0.3613720216 0 0.5738170845 1.8240665811 -1.2852516243 0 2.9160372383 -0.9600970536 -0.2586918986 0 -2.7016966646 1.3825425022 -1.4216057998 0 -3.4009572084 1.7597386915 -1.970167696 0 1.1582213634 0.0045928609 2.5270610466 0 0.5629097849 -0.531123198 1.980787981 0 3.1514407462 0.4354736081 0.7476348713 0 4.0164832234 0.5397553809 1.163770494 0 1.6827073052 2.5898411858 -0.1610371365 0 2.3383644774 1.9094063075 0.1103075601 0 2.190921789 3.3446626188 -0.482849869 0 -2.2820323075 1.2447339376 1.3516499959 0 -2.5255482104 1.4588407308 0.4306379344 0 -1.8816356141 0.3649109936 1.2753135596 0 0.0543568751 2.5313178397 2.1375620515 0 -0.8041462444 2.1726158412 1.8241288278 0 0.5793202263 2.679613797 1.3268571024