Gaussian 16 GINC-CIBELES2-143 LAMSABHI Optimization 9Agua-BF3 CONF7 gas 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 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:-.2785,-1.7818,-.0845;.7649,-2.0794,.8067;.1975,-.8393,-1.0303;-.7369,-2.8978,-.723;-1.3838,-1.1864,.7236;-2.2763,-1.1128,.2316;-1.187,-.2718,1.2209;-1.3592,3.5279,-.4822;-.0856,1.1866,2.1028;2.0284,-.0872,-1.4112;1.544,1.6304,2.3432;1.7274,2.1899,1.5767;-3.4987,-.8438,-.6343;-3.1319,-.2382,-1.326;2.1165,.8575,2.2252;-3.7774,-1.6429,-1.0879;-1.0019,1.0086,1.7738;-1.1414,1.647,1.0518;-1.0092,2.6363,-.5341;-.0275,2.7177,-.5812;2.767,.472,-1.1422;3.0712,.0665,-.3119;-2.1297,.7194,-2.3074;-1.8069,1.4566,-1.7603;-1.3552,.1616,-2.4242;1.671,2.7229,-.4107;2.0991,1.8801,-.737;2.1913,3.4449,-.7683;2.9609,-.6762,1.4147;3.6365,-1.2219,1.8218;2.1923,-1.2546,1.2591; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212020/Gau-8802.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212020/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF7/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF7 gas 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 2 3 5 5 6 7 8 9 9 10 11 11 13 13 14 17 18 19 19 20 21 21 22 23 23 26 26 29 29 2 3 4 5 31 10 6 7 13 17 19 11 17 21 12 15 14 16 23 18 19 20 24 26 22 27 29 24 25 27 28 30 31 1.404 1.4176 1.365 1.4931 1.7096 2.0157 1.0219 1.0594 1.5219 1.4069 0.9592 1.706 0.9897 0.9647 0.9665 0.969 0.9898 0.9601 1.6984 0.9738 1.8738 0.9862 1.8794 1.707 0.9728 1.6103 1.8828 0.9731 0.9617 1.0001 0.9592 0.9591 0.9744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 3 9 9 12 6 6 14 7 7 9 17 8 8 8 18 18 20 10 10 22 21 14 14 24 20 20 27 22 22 30 1 1 1 1 1 1 2 3 5 5 5 10 11 11 11 13 13 13 17 17 17 18 19 19 19 19 19 19 21 21 21 22 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 31 10 6 7 7 21 12 15 15 14 16 16 9 18 18 19 18 20 24 20 24 24 22 27 27 29 24 25 25 27 28 28 30 31 31 108.355 111.9136 106.9208 110.1387 110.1519 109.3054 133.3302 132.7784 114.5026 117.442 109.032 149.2095 102.7089 109.86 104.6544 102.0094 110.7834 106.6632 114.5921 106.6403 105.1393 164.4715 114.7884 106.8035 117.6367 98.8746 101.0008 116.3057 103.6432 105.0377 106.2271 158.2465 107.3378 102.6149 103.9203 113.0018 120.3214 106.2862 124.9172 97.6995 106.5995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 13 19 19 21 2 5 5 11 13 19 19 21 2 6 7 9 14 20 24 27 31 6 7 9 14 20 24 27 31 13 17 17 23 26 23 26 29 13 17 17 23 26 23 26 29 8 10 2 1 1 1 5 8 8 10 2 1 1 1 5 8 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 172.647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.5075 179.8213 165.8696 174.5271 169.5045 176.9893 171.834 175.1473 173.9808 192.0568 183.9288 187.9505 180.6849 176.3286 184.1786 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 7 7 1 1 6 6 12 12 15 15 3 3 6 6 16 16 7 9 17 17 17 8 8 18 18 20 20 8 8 18 18 24 24 10 27 10 10 22 22 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 11 11 11 11 10 10 13 13 13 13 17 17 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 2 2 2 3 3 3 5 5 5 5 5 5 29 29 10 13 13 13 13 17 17 17 17 17 17 17 17 21 21 23 23 23 23 18 18 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 22 22 26 26 26 26 29 29 31 31 31 10 10 10 6 7 6 7 6 7 22 30 21 14 16 14 16 9 18 9 18 7 18 7 18 22 27 24 25 24 25 19 19 8 20 24 14 25 14 25 14 25 27 28 27 28 27 28 29 29 20 28 20 28 30 31 21.8791 143.5115 -96.8283 8.0206 -114.6963 124.6619 -167.2998 62.8721 75.1673 -54.6608 -45.9738 -175.8019 -31.5417 -161.1389 -70.239 -59.4453 52.6179 70.7671 -177.1697 -35.375 79.9149 -165.4062 -50.1163 101.4914 -11.1295 -7.6628 -120.2836 61.7593 -49.5231 -61.1578 45.8849 -174.4421 -67.3994 -62.4298 59.6315 -153.5279 -40.2995 78.8624 -100.2282 154.2427 25.4248 -80.1043 129.2374 23.7083 -162.3026 -32.6919 80.1754 -150.214 -23.8986 105.712 -48.8791 61.5293 -0.7455 -136.6277 -109.485 114.6328 161.4269 44.9432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1098.0769443211 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= 1.80D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 34 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00136 0.00288 0.00346 0.00382 0.00496 0.00609 0.00704 0.00801 0.00995 0.01183 0.01224 0.01372 0.01546 0.01665 0.01905 0.02001 0.02167 0.02416 0.02446 0.02942 0.03114 0.03544 0.03745 0.04088 0.04423 0.04516 0.04777 0.05088 0.05128 0.05488 0.05753 0.06249 0.06261 0.06446 0.06975 0.07142 0.07210 0.07314 0.07572 0.07887 0.08103 0.08625 0.08890 0.08998 0.09339 0.09433 0.09751 0.10260 0.10517 0.10936 0.11171 0.11855 0.12539 0.12834 0.13586 0.15045 0.15528 0.16873 0.17049 0.18175 0.21196 0.21524 0.31425 0.36240 0.38440 0.42300 0.43735 0.46137 0.46775 0.48477 0.49377 0.50228 0.50436 0.51228 0.51762 0.52055 0.53678 0.54115 0.54440 0.55420 0.55560 0.55647 0.55676 0.57417 1.00057 1.30063 -2.26430509e-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 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 2.66007 2.72241 2.58434 2.83306 3.31093 3.54172 1.91316 1.97563 2.98269 2.75380 1.81867 3.28863 1.86804 1.83420 1.83491 1.83760 1.86955 1.81821 3.27091 1.84308 3.54312 1.86303 3.58545 3.31908 1.84023 3.10953 3.60056 1.84037 1.83029 1.88926 1.81842 1.81840 1.84486 1.88367 1.98112 1.87350 1.92509 1.89682 1.90142 2.39797 2.30485 1.97588 2.02406 1.89963 2.79135 1.82704 1.92446 1.83852 1.76643 2.05491 1.87460 2.02165 1.93826 1.82738 2.87556 2.08266 1.86688 2.09056 1.77205 1.62139 2.00417 1.80973 1.91933 1.91463 2.73546 1.98906 1.76201 1.81980 1.92895 2.12469 1.86359 2.22736 1.72152 1.86527 2.95414 3.14351 3.14025 2.82523 2.94064 2.89843 3.02842 2.89861 3.06056 3.06825 3.36191 3.25745 3.24040 3.13735 3.03680 3.25047 0.36800 2.50730 -1.67369 -0.00574 -2.17903 2.02078 -2.95841 1.11084 1.29171 -0.92222 -0.80642 -3.02035 -0.48524 -2.80726 -1.01306 -1.05369 0.95348 1.14562 -3.13040 -0.64785 1.42934 -2.87454 -0.79735 1.85000 -0.20939 -0.08518 -2.14457 1.03271 -1.01346 -1.26703 0.61295 2.91996 -1.48324 -1.37503 0.81905 -2.55983 -0.51533 1.51047 -1.55155 2.90747 0.63622 -1.18795 2.41786 0.59370 -2.81229 -0.58156 1.29828 -2.75417 -0.35597 1.87477 -0.80713 1.24232 -0.06434 -2.46074 -2.01256 1.87423 2.91010 0.82990 0.00001 -0.00003 0.00002 -0.00004 0.00002 -0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00004 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00007 0.00004 0.00023 0.00008 -0.00092 0.00001 -0.00009 0.00024 0.00025 0.00002 0.00003 0.00004 0.00001 0.00005 0.00001 0.00007 -0.00000 -0.00049 -0.00001 0.00024 0.00001 -0.00001 0.00038 0.00000 -0.00013 0.00002 0.00001 0.00003 0.00004 0.00000 0.00001 0.00001 -0.00000 0.00004 -0.00001 0.00002 0.00003 -0.00007 0.00045 -0.00066 -0.00020 -0.00002 0.00014 0.00006 -0.00033 -0.00036 -0.00002 -0.00009 0.00036 0.00002 -0.00011 0.00021 -0.00014 0.00021 0.00012 -0.00007 0.00022 -0.00011 0.00014 -0.00033 0.00002 0.00040 0.00036 -0.00032 0.00014 -0.00008 -0.00007 -0.00000 -0.00020 0.00006 0.00019 -0.00034 0.00005 -0.00017 0.00023 0.00032 -0.00018 -0.00009 -0.00019 0.00010 -0.00026 0.00034 0.00015 -0.00001 -0.00011 0.00040 -0.00006 -0.00030 0.00007 0.00032 0.00037 0.00029 0.00006 0.00001 0.00006 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00033 -0.00035 -0.00263 -0.00017 0.00001 -0.00022 -0.00004 -0.00015 -0.00017 -0.00008 -0.00010 -0.00033 -0.00048 -0.00006 -0.00021 0.00293 0.00232 -0.00044 -0.00055 -0.00077 -0.00088 0.00240 0.00229 -0.00183 -0.00194 -0.00226 0.00002 0.00016 0.00035 0.00049 0.00024 0.00038 -0.00010 -0.00008 -0.00003 -0.00000 -0.00002 0.00001 -0.00071 -0.00008 -0.00010 0.00001 -0.00048 -0.00037 0.00028 0.00042 0.00003 -0.00001 0.00001 -0.00018 0.00015 0.00017 -0.00002 -0.00004 0.00008 0.00006 -0.00002 -0.00020 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00017 -0.00002 0.00017 -0.00001 -0.00014 -0.00007 0.00000 -0.00015 -0.00010 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00007 -0.00002 -0.00000 -0.00003 0.00010 0.00003 0.00008 -0.00002 0.00009 -0.00004 -0.00004 0.00011 0.00011 0.00007 -0.00003 0.00009 0.00013 -0.00000 0.00008 0.00014 0.00005 -0.00003 0.00010 0.00005 -0.00011 -0.00010 -0.00001 0.00007 -0.00007 0.00002 0.00001 0.00001 0.00002 0.00003 0.00006 0.00011 -0.00005 -0.00003 0.00014 -0.00005 -0.00002 -0.00005 -0.00025 0.00003 -0.00007 0.00004 0.00005 0.00007 0.00000 0.00005 -0.00013 -0.00004 -0.00021 -0.00008 -0.00019 0.00032 -0.00007 -0.00013 -0.00023 -0.00021 -0.00008 0.00002 -0.00006 -0.00016 -0.00015 -0.00013 -0.00012 -0.00017 -0.00017 0.00013 -0.00001 -0.00001 0.00003 0.00015 -0.00000 0.00012 -0.00006 0.00008 -0.00001 0.00013 0.00035 0.00009 0.00030 0.00004 0.00018 0.00019 0.00001 0.00009 -0.00017 -0.00008 -0.00021 -0.00001 -0.00005 -0.00001 0.00005 -0.00000 -0.00009 0.00004 -0.00005 -0.00007 -0.00016 -0.00017 -0.00018 -0.00027 -0.00029 -0.00024 -0.00026 -0.00013 -0.00015 -0.00000 0.00014 0.00003 0.00017 0.00010 0.00009 0.00002 -0.00008 0.00005 0.00005 0.00024 -0.00075 -0.00001 -0.00013 0.00032 0.00031 0.00000 -0.00017 0.00003 -0.00000 0.00003 -0.00000 0.00006 -0.00002 -0.00065 -0.00003 0.00041 -0.00000 -0.00015 0.00032 0.00000 -0.00028 -0.00008 0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00008 0.00001 -0.00001 -0.00000 0.00013 -0.00004 0.00053 -0.00067 -0.00011 -0.00006 0.00010 0.00017 -0.00022 -0.00028 -0.00004 -0.00001 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1.84305 3.54353 1.86303 3.58530 3.31940 1.84023 3.10926 3.60048 1.84038 1.83030 1.88930 1.81841 1.81840 1.84485 1.88360 1.98113 1.87349 1.92509 1.89695 1.90137 2.39850 2.30418 1.97577 2.02400 1.89973 2.79152 1.82682 1.92418 1.83848 1.76642 2.05540 1.87462 2.02162 1.93861 1.82729 2.87574 2.08288 1.86686 2.09067 1.77184 1.62152 2.00391 1.80967 1.91975 1.91501 2.73515 1.98923 1.76196 1.81979 1.92905 2.12443 1.86362 2.22769 1.72114 1.86530 2.95391 3.14350 3.14060 2.82499 2.94059 2.89829 3.02859 2.89835 3.06096 3.06827 3.36187 3.25712 3.24072 3.13710 3.03683 3.25047 0.36819 2.50744 -1.67361 -0.00575 -2.17900 2.02078 -2.95858 1.11070 1.29158 -0.92233 -0.80660 -3.02051 -0.48544 -2.80762 -1.01570 -1.05383 0.95364 1.14540 -3.13032 -0.64806 1.42925 -2.87463 -0.79732 1.85003 -0.20977 -0.08494 -2.14474 1.03581 -1.01095 -1.26747 0.61250 2.91902 -1.48420 -1.37285 0.82134 -2.56170 -0.51728 1.50825 -1.55153 2.90754 0.63661 -1.18750 2.41803 0.59392 -2.81256 -0.58182 1.29798 -2.75446 -0.35623 1.87452 -0.80797 1.24209 -0.06445 -2.46058 -2.01301 1.87404 2.91047 0.83041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000013 0.001301 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.115248e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 3 5 5 6 7 8 9 9 10 11 11 13 13 14 17 18 19 19 20 21 21 22 23 23 26 26 29 29 2 3 4 5 31 10 6 7 13 17 19 11 17 21 12 15 14 16 23 18 19 20 24 26 22 27 29 24 25 27 28 30 31 1.4077 1.4406 1.3676 1.4992 1.7521 1.8742 1.0124 1.0455 1.5784 1.4573 0.9624 1.7403 0.9885 0.9706 0.971 0.9724 0.9893 0.9622 1.7309 0.9753 1.8749 0.9859 1.8973 1.7564 0.9738 1.6455 1.9053 0.9739 0.9685 0.9998 0.9623 0.9623 0.9763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 6 3 9 9 12 6 6 14 7 7 9 17 8 8 8 18 18 20 10 10 22 21 14 14 24 20 20 27 22 22 30 1 1 1 1 1 1 2 3 5 5 5 10 11 11 11 13 13 13 17 17 17 18 19 19 19 19 19 19 21 21 21 22 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 31 10 6 7 7 21 12 15 15 14 16 16 9 18 18 19 18 20 24 20 24 24 22 27 27 29 24 25 25 27 28 28 30 31 31 107.9266 113.5099 107.3439 110.2997 108.6797 108.9431 137.3934 132.0583 113.2095 115.9702 108.8408 159.9327 104.6818 110.2635 105.3395 101.2088 117.7377 107.4066 115.8319 111.0542 104.7014 164.7572 119.3276 106.9643 119.7806 101.5309 92.899 114.8305 103.6897 109.9697 109.7004 156.7303 113.9647 100.9555 104.2666 110.5205 121.7355 106.7756 127.6184 98.636 106.872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 11 13 19 19 21 2 5 5 11 13 19 19 21 6 7 9 14 20 24 27 31 6 7 9 14 20 24 27 13 17 17 23 26 23 26 29 13 17 17 23 26 23 26 8 10 2 1 1 1 5 8 8 10 2 1 1 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.2595 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.11 179.923 161.874 168.4861 166.0679 173.5157 166.078 175.3574 175.798 192.6235 186.638 185.6614 179.7568 173.9959 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 7 7 1 1 6 6 12 12 15 15 3 3 6 6 16 16 7 9 17 17 17 8 8 18 18 20 20 8 8 18 18 24 24 10 27 10 10 22 22 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 11 11 11 11 10 10 13 13 13 13 17 17 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 2 2 2 3 3 3 5 5 5 5 5 5 29 29 10 13 13 13 13 17 17 17 17 17 17 17 17 21 21 23 23 23 23 18 18 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 22 22 26 26 26 26 29 31 31 31 10 10 10 6 7 6 7 6 7 22 30 21 14 16 14 16 9 18 9 18 7 18 7 18 22 27 24 25 24 25 19 19 8 20 24 14 25 14 25 14 25 27 28 27 28 27 28 29 29 20 28 20 28 30 21.0849 143.6578 -95.8956 -0.3291 -124.849 115.782 -169.5046 63.6466 74.0095 -52.8393 -46.2044 -173.0531 -27.8023 -160.8442 -58.044 -60.3718 54.6305 65.6393 -179.3585 -37.1189 81.8949 -164.6987 -45.6849 105.9974 -11.9972 -4.8805 -122.875 59.1697 -58.0668 -72.5957 35.1197 167.3013 -84.9833 -78.7834 46.9281 -146.6673 -29.5265 86.5433 -88.8971 166.5857 36.4525 -68.0646 138.5334 34.0163 -161.1326 -33.3208 74.3859 -157.8023 -20.3954 107.4164 -46.2449 71.1796 -3.6866 -140.9897 -115.3115 107.3854 166.7363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0337752032 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:-.2785,-1.7818,-.0845;.7648,-2.0794,.8067;.1975,-.8393,-1.0303;-.7369,-2.8978,-.723;-1.3838,-1.1864,.7236;-2.2763,-1.1128,.2316;-1.187,-.2718,1.2209;-1.3592,3.5279,-.4822;-.0856,1.1866,2.1028;2.0284,-.0872,-1.4112;1.544,1.6304,2.3432;1.7274,2.1899,1.5767;-3.4987,-.8438,-.6343;-3.1319,-.2382,-1.326;2.1165,.8575,2.2252;-3.7774,-1.6429,-1.0879;-1.0019,1.0086,1.7738;-1.1414,1.647,1.0518;-1.0092,2.6363,-.5341;-.0275,2.7177,-.5812;2.767,.472,-1.1422;3.0712,.0665,-.3119;-2.1297,.7194,-2.3074;-1.8069,1.4566,-1.7603;-1.3552,.1616,-2.4242;1.671,2.7229,-.4106;2.0991,1.8801,-.737;2.1913,3.4449,-.7683;2.9609,-.6762,1.4147;3.6365,-1.2219,1.8218;2.1923,-1.2546,1.2591; 0.000000 1.404049 0.000000 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3.758128 0.968987 1.531998 6.527014 6.430919 0.000000 3.642584 4.940848 4.055714 3.309453 3.036340 2.067640 3.731009 5.740365 5.640523 6.019337 7.127721 7.217534 0.960114 1.564159 7.208774 0.000000 3.429749 3.686771 3.566017 4.643734 2.463039 2.915980 1.406910 3.400645 0.989683 4.530793 2.681927 2.980499 3.932504 3.962296 3.154530 4.787778 0.000000 3.713839 4.192820 3.508485 4.895779 2.862562 3.094700 1.926773 2.436897 1.559250 4.372829 2.979923 2.966557 3.821495 3.628949 3.551655 4.727528 0.973841 0.000000 4.500671 5.213690 3.712445 5.544056 4.041645 4.030874 3.401279 0.959240 3.147609 4.172986 3.976132 3.484747 4.280107 3.660008 4.532902 5.126527 2.824151 1.873799 0.000000 4.533808 5.056272 3.592290 5.661934 4.334004 4.515616 3.678191 1.561940 3.090505 3.575328 3.493444 2.831026 4.973602 4.350761 3.991542 5.773489 3.068643 2.248076 0.986186 0.000000 3.933656 3.783702 2.886972 4.879483 4.843587 5.462107 4.666010 5.176839 4.379288 0.964687 3.871115 3.379986 6.422520 5.944363 3.451186 6.877889 4.795392 4.633576 4.394742 3.628650 0.000000 3.832606 3.343002 3.097601 4.843419 4.742255 5.502992 4.538329 5.624820 4.129304 1.523027 3.439127 3.143463 6.640541 6.292850 2.823794 7.101276 4.672058 4.701483 4.827298 4.086946 0.972774 0.000000 3.824213 5.090138 3.078393 4.187458 3.657245 3.134504 3.784195 3.436947 4.883262 4.329435 5.996228 5.667975 2.667780 1.698386 6.212378 3.127707 4.244033 3.622295 2.841620 3.375246 5.039574 5.608774 0.000000 3.953693 5.070163 3.133936 4.602356 3.651585 3.284797 3.501336 2.474790 4.237853 4.149079 5.300797 4.915797 3.069512 2.194614 5.624615 3.733837 3.652254 2.896045 1.879357 2.479365 4.719378 5.275085 0.973054 0.000000 3.226526 4.467155 2.314214 3.554782 3.424429 3.086447 3.674673 3.886363 4.812132 3.540758 5.769913 5.442809 2.968049 2.126663 5.844153 3.302886 4.297210 3.786141 3.133199 3.419573 4.328150 4.905544 0.961656 1.523760 0.000000 4.919309 5.036376 3.904434 6.122779 5.089244 5.541363 4.449533 3.136067 3.429758 3.004255 2.965406 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3.878986 4.297389 0.000000 4.630732 4.634073 3.549245 5.793548 5.017329 5.512136 4.463130 3.869041 3.578977 2.177306 3.032111 2.258972 6.283936 5.672415 3.063805 7.003456 4.025141 3.664029 3.178587 2.305528 1.645494 2.176303 4.411814 3.879052 3.926927 0.999754 0.000000 6.101728 6.129825 5.018120 7.284391 6.289240 6.704849 5.595865 3.716473 4.352582 3.720256 3.623382 2.659204 7.313047 6.637141 3.929463 8.089604 4.829701 4.301217 3.386525 2.405996 3.119238 3.590871 5.271825 4.553238 5.015773 0.962264 1.575052 0.000000 3.794550 2.706182 3.767259 4.885017 4.480706 5.422442 4.207365 6.488056 3.635966 3.033052 2.857896 3.193176 6.832294 6.690768 1.913787 7.430802 4.320150 4.777916 5.648476 5.129665 2.826237 1.905336 6.211874 6.014433 5.443053 4.222628 3.600703 4.860243 0.000000 4.487764 3.249062 4.584916 5.449529 5.230500 6.198588 5.023596 7.426678 4.460766 3.836129 3.566072 3.957423 7.653713 7.562300 2.594094 8.210885 5.171847 5.688900 6.600200 6.061276 3.574004 2.606623 7.132668 6.965987 6.337255 5.054591 4.431346 5.611854 0.962257 0.000000 2.946474 1.752067 3.180464 3.986353 3.699843 4.657135 3.590524 6.458995 3.493880 2.930766 3.200499 3.624408 6.115041 6.060149 2.368033 6.657010 3.999155 4.540502 5.570528 5.200773 3.043080 2.267597 5.773569 5.692622 4.983545 4.591007 3.941345 5.337127 0.976257 1.557022 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:-1.3281,-1.427,-.1224;-.3776,-2.3794,.2909;-.7102,-.5858,-1.1154;-2.476,-1.9813,-.6179;-1.6691,-.5883,1.0725;-2.467,.0162,.9211;-.8869,-.0212,1.472;.7233,3.8757,.4105;1.0722,.4879,1.9806;1.0115,-.5745,-1.8559;2.7116,.0215,1.6293;2.9929,.6246,.9222;-3.4981,1.1472,.535;-2.9999,1.6286,-.1714;2.7316,-.8664,1.2332;-4.3408,.8754,.1585;.1549,.8562,1.9901;.2127,1.6779,1.4679;.5707,2.962,.1495;1.4169,2.6257,-.2285;1.9795,-.5302,-1.9122;2.2768,-1.2745,-1.3591;-1.7357,2.0666,-1.2695;-.9808,2.5128,-.8459;-1.392,1.1942,-1.5119;2.8078,1.6864,-.746;2.5154,.8868,-1.2701;3.5359,2.086,-1.232;2.3258,-2.4068,.1725;2.7473,-3.2681,.253;1.3661,-2.5499,.2799; 0.5381995 0.4185457 0.3180822 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= 1.49D-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 1.31073673e+00 1.14224823e+00 -5.63623436e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 -0.003206239 -0.000927468 0.002565679 0.006477954 -0.000282072 0.005428192 0.001937216 0.007635956 -0.005075861 -0.004890034 -0.005658935 -0.003899824 -0.002443496 0.001119423 0.001302053 0.003894730 -0.000802790 0.001327713 -0.000022475 -0.003677970 -0.002330407 -0.001092499 0.003334673 -0.000295010 -0.000105789 0.000631241 0.000647434 -0.004034264 -0.003301014 -0.001210423 -0.001973315 0.000469465 0.002257194 0.001067088 0.002539842 -0.003456905 -0.001321793 0.000502109 0.001010679 -0.000588254 0.000224747 -0.001549999 0.003025030 -0.002562170 -0.000518041 -0.002171751 -0.002103076 -0.001451029 -0.000608993 0.001087951 0.002161780 -0.000095174 0.001587814 -0.001502044 -0.002567221 -0.003842608 0.000580286 0.001669932 0.001190850 -0.000059203 0.001315164 0.001828048 -0.000585913 0.001342602 -0.001413812 0.002159967 -0.003150561 0.000451194 -0.000054330 0.001805600 0.002616438 0.001100469 0.004445414 -0.002575761 -0.000156587 -0.001754206 -0.000068474 0.003324742 0.001347281 -0.000338581 -0.001123299 0.001753193 0.002669962 -0.001138580 0.000132538 0.004477171 -0.000757514 0.002449263 -0.001654761 0.001539708 -0.002636940 -0.003157391 -0.000240925 0.007635956 0.002483364 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99624991447 -1012.99625067552 -0.000000761050 -1012.99625065878 0.000000016736 -1012.99625069762 -0.000000038835 -1012.99625069774 -0.000000000124 -1012.99625069779 -0.000000000050 -1012.99625070 6 1.009880327944e+03 -4.592366234457e+03 1.474186089237e+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) PT26923.600S Thu Sep 29 21:59:57 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 0.934057 -0.420396 -0.429069 -0.331111 -0.889263 0.531281 0.563941 0.293006 0.426907 0.293237 -0.614659 0.302923 -0.683914 0.396652 0.352093 0.280540 -0.727642 0.341845 -0.726839 0.410149 -0.584887 0.337192 -0.546394 0.348704 0.249011 -0.781316 0.437129 0.303792 -0.700551 0.316302 0.317279 -0.00000 -24.66268 -24.66063 -24.64297 -19.17040 -19.16556 -19.16328 -19.15856 -19.14535 -19.14021 -19.13460 -19.13127 -19.12833 -6.87611 -1.21396 -1.17325 -1.16612 -1.07280 -1.05797 -1.05454 -1.04472 -1.03685 -1.02706 -1.02569 -1.01744 -1.01194 -0.60630 -0.59288 -0.58130 -0.57970 -0.56943 -0.56187 -0.55561 -0.54775 -0.54444 -0.54181 -0.53157 -0.51886 -0.50344 -0.46517 -0.45569 -0.44528 -0.43766 -0.43414 -0.42882 -0.41684 -0.41252 -0.40895 -0.40687 -0.39455 -0.39248 -0.38213 -0.38054 -0.37410 -0.35937 -0.35804 -0.35410 -0.34396 -0.33964 -0.33640 -0.32757 -0.32242 -0.02244 -0.00088 0.00829 0.02701 0.03702 0.05044 0.05633 0.07224 0.08499 0.08700 0.09399 0.09836 0.10912 0.11053 0.12076 0.13091 0.13383 0.14097 0.14946 0.15267 0.15602 0.15996 0.16757 0.17157 0.18084 0.18692 0.18993 0.19646 0.20111 0.20494 0.20740 0.21624 0.21965 0.22566 0.22645 0.22837 0.23223 0.24217 0.24522 0.24728 0.25441 0.25485 0.25980 0.26599 0.26866 0.26899 0.27691 0.28595 0.28913 0.29593 0.30408 0.30866 0.31184 0.31916 0.32673 0.32954 0.33305 0.34658 0.36302 0.37368 0.37483 0.38361 0.39511 0.40896 0.42013 0.42328 0.43654 0.44819 0.45615 0.47197 0.48593 0.50186 0.50793 0.51036 0.51377 0.52310 0.53115 0.53295 0.54111 0.54895 0.55852 0.57042 0.57834 0.59541 0.59593 0.60669 0.60867 0.61685 0.62999 0.63848 0.64552 0.66829 0.67467 0.69050 0.70390 0.78004 0.91368 0.92522 0.93134 0.94322 0.95676 0.96157 0.97105 0.99006 0.99370 1.00273 1.01011 1.01858 1.02193 1.03374 1.03523 1.03778 1.04651 1.04733 1.04998 1.06052 1.07566 1.07881 1.08671 1.09733 1.10961 1.11191 1.11906 1.15440 1.20085 1.21069 1.22501 1.24412 1.25589 1.26476 1.27585 1.28402 1.29501 1.30880 1.31217 1.32938 1.33041 1.33868 1.34499 1.35820 1.37593 1.37926 1.38782 1.39284 1.39736 1.40786 1.41811 1.42517 1.44436 1.44867 1.45380 1.46483 1.48440 1.48819 1.50019 1.50583 1.52812 1.52891 1.54241 1.54500 1.55399 1.56524 1.58083 1.59333 1.60417 1.61931 1.63345 1.65069 1.66407 1.67310 1.69535 1.70812 1.71734 1.74249 1.75873 1.77125 1.78010 1.79814 1.82212 1.84832 1.87441 1.98398 2.00640 2.00661 2.01376 2.01744 2.03160 2.06945 2.09155 2.14968 2.16357 2.19442 2.21903 2.22375 2.24220 2.26519 2.27040 2.28785 2.30816 2.31784 2.35095 2.36204 2.38261 2.39006 2.39667 2.43035 2.48506 2.48989 2.52399 2.58468 2.61204 2.61566 2.62557 2.65778 2.67140 2.68964 2.69823 2.72107 2.77697 2.79322 2.80962 2.82762 2.84785 2.90254 3.04275 3.05711 3.07438 3.09338 3.09755 3.10725 3.11362 3.11843 3.12506 3.13069 3.13323 3.14872 3.16802 3.17527 3.18395 3.21332 3.25545 3.27995 3.28725 3.29426 3.30441 3.31627 3.33486 3.33934 3.34807 3.35275 3.44595 3.64084 3.65381 3.67554 3.69057 3.69813 3.71711 3.71905 3.74028 3.78581 3.78986 3.80237 3.80498 3.81827 3.82586 3.83872 3.86701 3.87409 3.87955 3.89070 3.89524 3.90501 3.91355 3.92414 3.93184 3.93863 3.94936 3.98157 4.07628 4.23850 4.25229 4.38797 4.65228 4.66787 4.97273 4.97862 4.98082 4.98895 4.99799 5.00319 5.03220 5.06825 5.08392 5.32447 5.36042 5.37724 5.39232 5.39969 5.43308 5.45738 5.49274 5.54322 5.62743 5.63326 5.64120 5.64930 5.65226 5.65655 5.71574 5.71863 5.80348 6.32043 6.33554 6.38159 6.41023 6.42661 6.48205 6.55346 6.64926 6.68630 14.56569 49.85953 49.87739 49.87999 49.89245 49.91160 49.92156 49.92921 49.93726 49.95793 66.82803 66.84192 66.84582 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 0.972433 -0.411446 -0.471048 -0.321259 -0.846374 0.508514 0.552745 0.300538 0.413724 0.305850 -0.635343 0.313883 -0.660698 0.372612 0.353042 0.279796 -0.727232 0.352319 -0.733714 0.400449 -0.606309 0.329069 -0.563815 0.355887 0.249624 -0.760274 0.422340 0.309361 -0.687633 0.320982 0.311976 -0.00000 1.47743435e+00 9.35347705e-01 -4.09058725e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7553 2.3774 -1.0397 4.5646 -69.9225 -66.2828 -94.9527 -2.4535 -5.0051 -2.6112 7.1301 10.7699 -17.9000 -2.4535 -5.0051 -2.6112 -7.7075 22.4446 -13.4024 79.8561 8.3539 -26.1706 -5.6493 -6.6733 12.2017 -10.3214 -1686.9364 -1095.8575 -778.2223 -4.2112 -69.3904 -29.7237 30.2524 -7.0840 -14.6424 -501.9573 -530.7833 -374.5305 -65.0632 -16.9173 37.4438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9962507 7.264E-9 2.07E-5 6.3663424,4.7253957,-11.091738,-0.0837394,5.4884019,-5.7037975 C01 [X(B1F3H18O9)] 0.8771125 1.5472556 -0.2483757 -0.000058767 0.000074322 0.000021829 -0.000004438 0.000006349 -0.000005554 0.000015440 -0.000023166 0.000006250 -0.000002974 -0.000018176 -0.000013145 0.000029011 -0.000015223 0.000001052 0.000027998 0.000005747 0.000012950 -0.000005692 -0.000047401 -0.000005703 -0.000005954 -0.000011626 -0.000017481 0.000033173 0.000004780 0.000009596 0.000036801 -0.000029656 0.000031574 -0.000030256 -0.000017493 -0.000000013 0.000009846 -0.000002959 0.000007272 -0.000010351 -0.000025147 -0.000010546 0.000007127 0.000028256 -0.000020358 -0.000007951 0.000016309 -0.000003104 -0.000003998 0.000016808 0.000001132 -0.000008223 0.000012597 -0.000033765 0.000011431 -0.000001296 0.000045276 0.000008770 0.000014743 -0.000004962 -0.000009139 0.000002733 0.000000918 -0.000026650 0.000064495 -0.000015941 -0.000021509 -0.000037548 0.000000016 -0.000008631 -0.000022245 0.000011410 -0.000006547 0.000014799 -0.000001257 -0.000018261 0.000004622 0.000003641 0.000006378 0.000003026 -0.000006759 0.000022189 -0.000026477 -0.000003202 -0.000015880 -0.000000574 -0.000004173 0.000023989 -0.000005013 -0.000006285 -0.000013152 0.000002394 0.000004340 0.000026221 0.000012024 -0.000005008 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:-.3084,-1.9144,-.062;.7594,-2.155,.8231;.1393,-.9656,-1.0494;-.7785,-3.0456,-.67;-1.4168,-1.2928,.7333;-2.29,-1.236,.224;-1.2101,-.3584,1.1541;-1.4167,3.6735,-.4604;-.0754,1.1776,1.9963;1.7763,-.0862,-1.294;1.585,1.6485,2.2198;1.7751,2.2413,1.4746;-3.5178,-.8878,-.7047;-3.0963,-.2786,-1.3604;2.1718,.8831,2.0958;-3.9234,-1.6067,-1.1991;-.9883,.9868,1.6689;-1.1489,1.6569,.9787;-1.0041,2.8048,-.4967;-.0299,2.9505,-.5382;2.548,.4722,-1.1076;2.9434,.0626,-.3176;-1.9006,.6759,-2.1698;-1.666,1.4968,-1.7012;-1.1184,.1132,-2.0716;1.72,2.8769,-.4063;2.0612,2.0037,-.7536;2.2847,3.5626,-.7761;2.9734,-.718,1.4202;3.6954,-1.2001,1.8352;2.2373,-1.3497,1.3099; Gaussian 16 GINC-CIBELES2-143 LAMSABHI Optimization 9Agua-BF3 CONF7 gas 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:-.3084,-1.9144,-.062;.7594,-2.1549,.8231;.1393,-.9656,-1.0494;-.7785,-3.0456,-.67;-1.4168,-1.2928,.7333;-2.29,-1.236,.224;-1.2101,-.3584,1.1541;-1.4166,3.6735,-.4604;-.0754,1.1776,1.9963;1.7763,-.0862,-1.294;1.585,1.6485,2.2198;1.7751,2.2413,1.4746;-3.5178,-.8878,-.7047;-3.0963,-.2786,-1.3604;2.1718,.8831,2.0958;-3.9234,-1.6067,-1.1991;-.9883,.9868,1.6689;-1.1489,1.6569,.9787;-1.0041,2.8048,-.4967;-.0299,2.9505,-.5382;2.548,.4722,-1.1076;2.9434,.0626,-.3176;-1.9006,.6759,-2.1698;-1.666,1.4968,-1.7012;-1.1184,.1132,-2.0716;1.72,2.8769,-.4063;2.0612,2.0037,-.7536;2.2847,3.5626,-.7761;2.9734,-.718,1.4202;3.6954,-1.2001,1.8352;2.2373,-1.3497,1.3099; Optimization 9Agua-BF3 CONF7 gas 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/gas/CONF7/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 2 3 5 5 6 7 8 9 9 10 11 11 13 13 14 17 18 19 19 20 21 21 22 23 23 26 26 29 29 2 3 4 5 31 10 6 7 13 17 19 11 17 21 12 15 14 16 23 18 19 20 24 26 22 27 29 24 25 27 28 30 31 1.4077 1.4406 1.3676 1.4992 1.7521 1.8742 1.0124 1.0455 1.5784 1.4573 0.9624 1.7403 0.9885 0.9706 0.971 0.9724 0.9893 0.9622 1.7309 0.9753 1.8749 0.9859 1.8973 1.7564 0.9738 1.6455 1.9053 0.9739 0.9685 0.9998 0.9623 0.9623 0.9763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 3 9 9 12 6 6 14 7 7 9 17 8 8 8 18 18 20 10 10 22 21 14 14 24 20 20 27 22 22 30 1 1 1 1 1 1 2 3 5 5 5 10 11 11 11 13 13 13 17 17 17 18 19 19 19 19 19 19 21 21 21 22 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 31 10 6 7 7 21 12 15 15 14 16 16 9 18 18 19 18 20 24 20 24 24 22 27 27 29 24 25 25 27 28 28 30 31 31 107.9266 113.5099 107.3439 110.2997 108.6797 108.9431 137.3934 132.0583 113.2095 115.9702 108.8408 159.9327 104.6818 110.2635 105.3395 101.2088 117.7377 107.4066 115.8319 111.0542 104.7014 164.7572 119.3276 106.9643 119.7806 101.5309 92.899 114.8305 103.6897 109.9697 109.7004 156.7303 113.9647 100.9555 104.2666 110.5205 121.7355 106.7756 127.6184 98.636 106.872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 13 19 19 21 2 5 5 11 13 19 19 21 2 6 7 9 14 20 24 27 31 6 7 9 14 20 24 27 31 13 17 17 23 26 23 26 29 13 17 17 23 26 23 26 29 8 10 2 1 1 1 5 8 8 10 2 1 1 1 5 8 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.2595 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.11 179.923 161.874 168.4861 166.0679 173.5157 166.078 175.3574 175.798 192.6235 186.638 185.6614 179.7568 173.9959 186.2384 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 3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 7 7 1 1 6 6 12 12 15 15 3 3 6 6 16 16 7 9 17 17 17 8 8 18 18 20 20 8 8 18 18 24 24 10 27 10 10 22 22 21 21 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 5 5 5 5 5 5 5 5 11 11 11 11 10 10 13 13 13 13 17 17 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 2 2 2 3 3 3 5 5 5 5 5 5 29 29 10 13 13 13 13 17 17 17 17 17 17 17 17 21 21 23 23 23 23 18 18 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 22 22 26 26 26 26 29 29 31 31 31 10 10 10 6 7 6 7 6 7 22 30 21 14 16 14 16 9 18 9 18 7 18 7 18 22 27 24 25 24 25 19 19 8 20 24 14 25 14 25 14 25 27 28 27 28 27 28 29 29 20 28 20 28 30 31 21.0849 143.6578 -95.8956 -0.3291 -124.849 115.782 -169.5046 63.6466 74.0095 -52.8393 -46.2044 -173.0531 -27.8023 -160.8442 -58.044 -60.3718 54.6305 65.6393 -179.3585 -37.1189 81.8949 -164.6987 -45.6849 105.9974 -11.9972 -4.8805 -122.875 59.1697 -58.0668 -72.5957 35.1197 167.3013 -84.9833 -78.7834 46.9281 -146.6673 -29.5265 86.5433 -88.8971 166.5857 36.4525 -68.0646 138.5334 34.0163 -161.1326 -33.3208 74.3859 -157.8023 -20.3954 107.4164 -46.2449 71.1796 -3.6866 -140.9897 -115.3115 107.3854 166.7363 47.5497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00052 0.00080 0.00116 0.00134 0.00170 0.00192 0.00213 0.00338 0.00387 0.00418 0.00466 0.00537 0.00636 0.00654 0.00813 0.00836 0.00896 0.00956 0.01015 0.01100 0.01203 0.01260 0.01293 0.01341 0.01384 0.01448 0.01524 0.01578 0.01611 0.01673 0.01791 0.01863 0.01888 0.02003 0.02161 0.02253 0.02365 0.02515 0.02580 0.02898 0.03051 0.03224 0.03604 0.03857 0.04289 0.04574 0.05281 0.05521 0.05796 0.06093 0.06312 0.06764 0.07287 0.07796 0.07852 0.08380 0.08470 0.09592 0.10457 0.11206 0.13753 0.16125 0.21661 0.22697 0.28810 0.30558 0.37430 0.39091 0.40562 0.41023 0.43075 0.44840 0.45981 0.46121 0.48272 0.48569 0.48651 0.49268 0.49887 0.51104 0.53829 0.53899 0.53977 0.53997 0.55867 0.92679 Angle between quadratic step and forces= 76.54 degrees. 1 2 3 0.00169313 0.00000502 0.00000000 0.00000942 0.00000144 0.00000144 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 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 2.66007 2.72241 2.58434 2.83306 3.31093 3.54172 1.91316 1.97563 2.98269 2.75380 1.81867 3.28863 1.86804 1.83420 1.83491 1.83760 1.86955 1.81821 3.27091 1.84308 3.54312 1.86303 3.58545 3.31908 1.84023 3.10953 3.60056 1.84037 1.83029 1.88926 1.81842 1.81840 1.84486 1.88367 1.98112 1.87350 1.92509 1.89682 1.90142 2.39797 2.30485 1.97588 2.02406 1.89963 2.79135 1.82704 1.92446 1.83852 1.76643 2.05491 1.87460 2.02165 1.93826 1.82738 2.87556 2.08266 1.86688 2.09056 1.77205 1.62139 2.00417 1.80973 1.91933 1.91463 2.73546 1.98906 1.76201 1.81980 1.92895 2.12469 1.86359 2.22736 1.72152 1.86527 2.95414 3.14351 3.14025 2.82523 2.94064 2.89843 3.02842 2.89861 3.06056 3.06825 3.36191 3.25745 3.24040 3.13735 3.03680 3.25047 0.36800 2.50730 -1.67369 -0.00574 -2.17903 2.02078 -2.95841 1.11084 1.29171 -0.92222 -0.80642 -3.02035 -0.48524 -2.80726 -1.01306 -1.05369 0.95348 1.14562 -3.13040 -0.64785 1.42934 -2.87454 -0.79735 1.85000 -0.20939 -0.08518 -2.14457 1.03271 -1.01346 -1.26703 0.61295 2.91996 -1.48324 -1.37503 0.81905 -2.55983 -0.51533 1.51047 -1.55155 2.90747 0.63622 -1.18795 2.41786 0.59370 -2.81229 -0.58156 1.29828 -2.75417 -0.35597 1.87477 -0.80713 1.24232 -0.06434 -2.46074 -2.01256 1.87423 2.91010 0.82990 0.00001 -0.00003 0.00002 -0.00004 0.00002 -0.00000 0.00000 -0.00003 0.00003 0.00002 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00004 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00009 0.00003 -0.00022 0.00153 -0.00120 -0.00009 -0.00029 0.00049 0.00073 -0.00002 -0.00137 0.00010 0.00002 -0.00001 -0.00003 0.00015 -0.00005 -0.00181 -0.00015 0.00243 0.00000 -0.00147 -0.00003 -0.00001 -0.00104 0.00011 0.00008 -0.00002 0.00012 -0.00002 -0.00002 -0.00010 -0.00014 0.00001 -0.00019 -0.00006 0.00028 0.00011 0.00324 -0.00310 0.00027 -0.00042 0.00003 0.00140 0.00027 0.00084 -0.00009 0.00044 0.00166 0.00016 0.00010 0.00064 0.00008 -0.00159 0.00204 0.00012 -0.00176 -0.00067 0.00106 -0.00044 -0.00005 0.00042 0.00081 -0.00076 -0.00037 -0.00007 -0.00004 0.00078 -0.00131 0.00001 0.00222 -0.00129 0.00003 -0.00033 -0.00039 0.00049 -0.00013 0.00031 0.00041 0.00041 -0.00174 0.00073 0.00016 -0.00045 -0.00040 -0.00010 -0.00005 0.00038 0.00003 -0.00183 -0.00200 -0.00199 0.00101 0.00112 0.00085 -0.00215 -0.00207 -0.00203 -0.00195 -0.00219 -0.00211 0.00123 -0.00068 -0.00817 0.00056 0.00192 0.00022 0.00159 0.00118 0.00171 0.00114 0.00168 -0.00029 -0.00139 -0.00072 -0.00181 0.00971 0.00860 -0.00001 -0.00019 -0.00221 -0.00240 0.00586 0.00642 -0.00687 -0.00616 -0.00645 -0.00308 -0.00302 -0.00031 -0.00025 -0.00056 -0.00050 0.00201 0.00158 -0.00015 -0.00058 -0.00108 -0.00150 -0.00229 -0.00146 -0.00064 0.00065 -0.00127 0.00001 0.00160 0.00146 0.00010 -0.00010 0.00003 -0.00022 0.00152 -0.00120 -0.00009 -0.00029 0.00049 0.00073 -0.00002 -0.00137 0.00010 0.00002 -0.00001 -0.00003 0.00015 -0.00005 -0.00181 -0.00015 0.00243 0.00000 -0.00147 -0.00003 -0.00001 -0.00104 0.00011 0.00008 -0.00002 0.00012 -0.00002 -0.00002 -0.00010 -0.00014 0.00001 -0.00018 -0.00005 0.00027 0.00011 0.00324 -0.00310 0.00027 -0.00042 0.00003 0.00140 0.00027 0.00084 -0.00009 0.00044 0.00166 0.00016 0.00010 0.00065 0.00008 -0.00159 0.00204 0.00012 -0.00176 -0.00067 0.00106 -0.00044 -0.00005 0.00041 0.00081 -0.00076 -0.00037 -0.00007 -0.00004 0.00078 -0.00131 0.00001 0.00222 -0.00129 0.00003 -0.00033 -0.00039 0.00049 -0.00013 0.00031 0.00041 0.00041 -0.00174 0.00073 0.00017 -0.00045 -0.00040 -0.00010 -0.00004 0.00038 0.00003 -0.00184 -0.00200 -0.00199 0.00100 0.00112 0.00085 -0.00215 -0.00207 -0.00203 -0.00195 -0.00219 -0.00211 0.00123 -0.00068 -0.00817 0.00056 0.00192 0.00022 0.00159 0.00118 0.00171 0.00114 0.00168 -0.00029 -0.00139 -0.00071 -0.00181 0.00971 0.00860 -0.00001 -0.00019 -0.00221 -0.00240 0.00586 0.00642 -0.00687 -0.00616 -0.00645 -0.00308 -0.00302 -0.00031 -0.00025 -0.00056 -0.00050 0.00201 0.00158 -0.00015 -0.00058 -0.00108 -0.00150 -0.00229 -0.00146 -0.00064 0.00065 -0.00127 0.00001 0.00161 0.00146 2.66018 2.72231 2.58438 2.83285 3.31245 3.54052 1.91307 1.97534 2.98318 2.75453 1.81865 3.28726 1.86814 1.83422 1.83490 1.83757 1.86970 1.81816 3.26910 1.84293 3.54555 1.86303 3.58397 3.31905 1.84022 3.10849 3.60068 1.84045 1.83027 1.88938 1.81840 1.81838 1.84476 1.88353 1.98113 1.87332 1.92504 1.89709 1.90152 2.40121 2.30175 1.97615 2.02365 1.89966 2.79275 1.82732 1.92530 1.83843 1.76686 2.05657 1.87476 2.02175 1.93891 1.82746 2.87397 2.08470 1.86700 2.08880 1.77138 1.62245 2.00373 1.80968 1.91975 1.91544 2.73470 1.98869 1.76193 1.81976 1.92973 2.12338 1.86359 2.22958 1.72024 1.86530 2.95381 3.14312 3.14073 2.82511 2.94094 2.89884 3.02883 2.89687 3.06129 3.06842 3.36147 3.25704 3.24031 3.13730 3.03718 3.25050 0.36617 2.50530 -1.67568 -0.00474 -2.17791 2.02163 -2.96057 1.10877 1.28968 -0.92417 -0.80861 -3.02246 -0.48401 -2.80794 -1.02123 -1.05313 0.95540 1.14585 -3.12881 -0.64667 1.43105 -2.87339 -0.79568 1.84971 -0.21078 -0.08589 -2.14639 1.04241 -1.00485 -1.26704 0.61276 2.91775 -1.48564 -1.36917 0.82547 -2.56670 -0.52149 1.50402 -1.55463 2.90445 0.63590 -1.18820 2.41730 0.59319 -2.81028 -0.57997 1.29813 -2.75475 -0.35704 1.87327 -0.80942 1.24085 -0.06498 -2.46009 -2.01384 1.87424 2.91170 0.83136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000013 0.005542 0.001693 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.496489e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1095.3374025653 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) -0.0338359866 0.000000 1.407651 0.000000 1.440637 2.303323 0.000000 1.367576 2.321119 2.304937 0.000000 1.499193 2.342493 2.388825 2.334308 0.000000 2.113961 3.240676 2.756136 2.521617 1.012400 0.000000 2.171002 2.686254 2.654236 3.276403 1.045458 1.673783 0.000000 5.710609 6.352423 4.928366 6.752566 5.107711 5.033328 4.348033 0.000000 3.721746 3.630288 3.730347 5.043701 3.081828 3.724408 2.087133 3.750235 0.000000 3.034055 3.129856 1.874196 3.959026 3.970058 4.490070 3.871112 5.002462 3.981431 0.000000 4.635296 4.135087 4.428419 5.997646 4.457830 5.226799 3.602211 4.504873 1.740269 3.923328 0.000000 4.896077 4.558849 4.396587 6.250684 4.819519 5.493690 3.971445 3.997842 2.197254 3.616924 0.970994 0.000000 3.430338 4.715296 3.674164 3.487271 2.577939 1.578373 3.010171 5.027937 4.838597 5.386725 6.405040 6.523466 0.000000 3.483353 4.811900 3.322316 3.674892 2.869233 2.019183 3.144370 4.387547 4.744942 4.876770 6.200521 6.173959 0.989324 0.000000 4.316649 3.583923 4.176203 5.638124 4.412412 5.282228 3.723603 5.215133 2.268552 3.547786 0.972417 1.545310 6.584127 6.406868 0.000000 3.802090 5.130117 4.115746 3.498684 3.180458 2.197868 3.802369 5.891542 5.724558 5.899752 7.254520 7.377587 0.962153 1.572899 7.362548 0.000000 3.446020 3.693264 3.531590 4.666298 2.501072 2.953424 1.457250 3.454825 0.988524 4.191988 2.713588 3.041090 3.942871 3.901463 3.190535 4.854486 0.000000 3.813619 4.265672 3.556673 4.996904 2.972014 3.200137 2.023861 2.491837 1.554919 4.093865 3.002396 3.022735 3.862845 3.606998 3.587969 4.805449 0.975317 0.000000 4.789904 5.426845 3.978470 5.857267 4.298049 4.301282 3.573981 0.962398 3.118608 4.089430 3.926801 3.453619 4.471845 3.825017 4.527735 5.336404 2.827597 1.874941 0.000000 4.896024 5.342451 3.952898 6.044054 4.641722 4.818276 3.899420 1.565832 3.093423 3.613144 3.451040 2.795075 5.189007 4.528349 4.007471 6.030286 3.105815 2.286121 0.985873 0.000000 3.866205 3.718711 2.805721 4.861220 4.714197 5.300670 4.464109 5.136660 4.124789 0.970614 3.658234 3.224081 6.229410 5.699572 3.251511 6.797719 4.525390 4.407119 4.293136 3.620987 0.000000 3.814165 3.314951 3.074985 4.861828 4.685443 5.419278 4.426628 5.663004 3.963688 1.528980 3.286201 3.053495 6.542232 6.138574 2.663344 7.121597 4.501030 4.579226 4.809854 4.150859 0.973808 0.000000 3.699625 4.903746 2.847987 4.166281 3.540849 3.088291 3.548975 3.484534 4.576044 3.855754 5.688954 5.407675 2.684632 1.730889 5.901104 3.200723 3.957855 3.382426 2.852218 3.366807 4.578130 5.222200 0.000000 4.020689 5.058656 3.122080 4.741740 3.710846 3.400579 3.435477 2.517928 4.037843 3.810635 5.095761 4.741480 3.179362 2.305165 5.433528 3.870346 3.475201 2.734066 1.897336 2.478475 4.377210 5.021822 0.973882 0.000000 2.967378 4.129147 1.946932 3.472423 3.151671 2.909091 3.261307 3.919287 4.332335 3.003898 5.299236 5.047452 2.937268 2.138054 5.365230 3.404035 3.843354 3.418841 3.120581 3.403893 3.807942 4.424661 0.968550 1.533439 0.000000 5.214262 5.268161 4.204306 6.433280 5.340799 5.778657 4.635407 3.236647 3.447244 3.093677 2.902318 1.986147 6.457257 5.836417 3.231094 7.251124 3.900491 3.411245 2.726491 1.756383 2.638144 3.070029 4.589403 3.878986 4.297389 0.000000 4.630732 4.634073 3.549245 5.793548 5.017329 5.512136 4.463130 3.869041 3.578977 2.177306 3.032111 2.258972 6.283936 5.672415 3.063805 7.003456 4.025141 3.664029 3.178587 2.305528 1.645494 2.176303 4.411814 3.879052 3.926927 0.999754 0.000000 6.101728 6.129825 5.018120 7.284391 6.289240 6.704849 5.595865 3.716473 4.352582 3.720256 3.623382 2.659204 7.313047 6.637141 3.929463 8.089604 4.829701 4.301217 3.386525 2.405996 3.119238 3.590871 5.271825 4.553238 5.015773 0.962264 1.575052 0.000000 3.794550 2.706182 3.767259 4.885017 4.480706 5.422442 4.207365 6.488056 3.635966 3.033052 2.857896 3.193176 6.832294 6.690768 1.913787 7.430802 4.320150 4.777916 5.648476 5.129665 2.826237 1.905336 6.211874 6.014433 5.443053 4.222628 3.600703 4.860243 0.000000 4.487764 3.249062 4.584916 5.449529 5.230500 6.198588 5.023596 7.426678 4.460766 3.836129 3.566072 3.957423 7.653713 7.562300 2.594094 8.210885 5.171847 5.688900 6.600200 6.061276 3.574004 2.606623 7.132668 6.965987 6.337255 5.054591 4.431346 5.611854 0.962257 0.000000 2.946474 1.752067 3.180464 3.986353 3.699843 4.657135 3.590524 6.458995 3.493880 2.930766 3.200499 3.624408 6.115041 6.060149 2.368033 6.657010 3.999155 4.540502 5.570528 5.200773 3.043080 2.267597 5.773569 5.692622 4.983545 4.591007 3.941345 5.337127 0.976257 1.557022 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:-1.3281,-1.427,-.1224;-.3776,-2.3794,.2909;-.7102,-.5858,-1.1154;-2.476,-1.9813,-.6179;-1.6691,-.5883,1.0725;-2.467,.0162,.9211;-.8869,-.0212,1.472;.7233,3.8757,.4105;1.0722,.4879,1.9806;1.0115,-.5745,-1.8559;2.7116,.0215,1.6293;2.9929,.6246,.9222;-3.4981,1.1472,.535;-2.9999,1.6286,-.1714;2.7316,-.8664,1.2332;-4.3408,.8754,.1585;.1549,.8562,1.9901;.2127,1.6779,1.4679;.5707,2.962,.1495;1.4169,2.6257,-.2285;1.9795,-.5302,-1.9122;2.2768,-1.2745,-1.3591;-1.7357,2.0666,-1.2695;-.9808,2.5128,-.8459;-1.392,1.1942,-1.5119;2.8078,1.6864,-.746;2.5154,.8868,-1.2701;3.5359,2.086,-1.232;2.3258,-2.4068,.1725;2.7473,-3.2681,.253;1.3661,-2.5499,.2799; 0.5381995 0.4185457 0.3180822 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= 1.49D-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 -1012.99625069778 -1012.99625070 1 1.009880327186e+03 -4.592366230161e+03 1.474186085698e+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 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= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.11% of shell-pairs survive, threshold= 0.20 IRatSp=82. 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= 4.54D+01 1.32D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.92D+00 2.24D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.83D-02 2.07D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.05D-04 1.36D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.72D-07 3.73D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.45D-10 7.01D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 9.93D-14 2.67D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 9.04D-17 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.161 -0.506 95.871 0.203 -0.698 82.502 115.669 0.643 112.921 0.442 -0.827 100.560 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9830.800S Thu Sep 29 22:20:28 2022 -24.66268 -24.66063 -24.64297 -19.17040 -19.16556 -19.16328 -19.15856 -19.14535 -19.14021 -19.13460 -19.13127 -19.12833 -6.87611 -1.21396 -1.17325 -1.16612 -1.07280 -1.05797 -1.05454 -1.04472 -1.03685 -1.02706 -1.02569 -1.01744 -1.01194 -0.60630 -0.59288 -0.58130 -0.57970 -0.56943 -0.56187 -0.55561 -0.54775 -0.54444 -0.54181 -0.53157 -0.51886 -0.50344 -0.46517 -0.45569 -0.44528 -0.43766 -0.43414 -0.42882 -0.41684 -0.41252 -0.40895 -0.40687 -0.39455 -0.39248 -0.38213 -0.38054 -0.37410 -0.35937 -0.35804 -0.35410 -0.34396 -0.33964 -0.33640 -0.32757 -0.32242 -0.02244 -0.00088 0.00829 0.02701 0.03702 0.05044 0.05633 0.07224 0.08499 0.08700 0.09399 0.09836 0.10912 0.11053 0.12076 0.13091 0.13383 0.14097 0.14946 0.15267 0.15602 0.15996 0.16757 0.17157 0.18084 0.18692 0.18993 0.19646 0.20111 0.20494 0.20740 0.21624 0.21965 0.22566 0.22645 0.22837 0.23223 0.24217 0.24522 0.24728 0.25441 0.25485 0.25980 0.26599 0.26866 0.26899 0.27691 0.28595 0.28913 0.29593 0.30408 0.30866 0.31184 0.31916 0.32673 0.32954 0.33305 0.34658 0.36302 0.37368 0.37483 0.38361 0.39511 0.40896 0.42013 0.42328 0.43654 0.44819 0.45615 0.47197 0.48593 0.50186 0.50793 0.51036 0.51377 0.52310 0.53115 0.53295 0.54111 0.54895 0.55852 0.57042 0.57834 0.59541 0.59593 0.60669 0.60867 0.61685 0.62999 0.63848 0.64552 0.66829 0.67467 0.69050 0.70390 0.78004 0.91368 0.92522 0.93134 0.94322 0.95676 0.96157 0.97105 0.99006 0.99370 1.00273 1.01011 1.01858 1.02193 1.03374 1.03523 1.03778 1.04651 1.04733 1.04998 1.06052 1.07566 1.07882 1.08671 1.09733 1.10961 1.11191 1.11906 1.15440 1.20085 1.21069 1.22501 1.24412 1.25589 1.26476 1.27585 1.28402 1.29501 1.30880 1.31217 1.32938 1.33041 1.33868 1.34499 1.35820 1.37593 1.37926 1.38782 1.39284 1.39736 1.40786 1.41811 1.42517 1.44436 1.44867 1.45380 1.46483 1.48440 1.48819 1.50019 1.50583 1.52812 1.52891 1.54241 1.54500 1.55399 1.56524 1.58083 1.59333 1.60417 1.61931 1.63345 1.65069 1.66407 1.67310 1.69535 1.70812 1.71734 1.74249 1.75873 1.77125 1.78010 1.79814 1.82212 1.84832 1.87441 1.98398 2.00640 2.00661 2.01376 2.01744 2.03160 2.06945 2.09155 2.14968 2.16357 2.19442 2.21903 2.22375 2.24220 2.26519 2.27040 2.28785 2.30816 2.31784 2.35095 2.36204 2.38261 2.39006 2.39667 2.43035 2.48506 2.48989 2.52399 2.58468 2.61204 2.61566 2.62557 2.65778 2.67140 2.68964 2.69823 2.72107 2.77697 2.79322 2.80962 2.82762 2.84785 2.90254 3.04275 3.05711 3.07438 3.09338 3.09755 3.10725 3.11362 3.11843 3.12506 3.13069 3.13323 3.14872 3.16802 3.17527 3.18395 3.21332 3.25545 3.27995 3.28725 3.29426 3.30441 3.31627 3.33486 3.33934 3.34807 3.35275 3.44595 3.64084 3.65381 3.67554 3.69057 3.69813 3.71711 3.71905 3.74028 3.78581 3.78986 3.80237 3.80498 3.81827 3.82586 3.83872 3.86701 3.87409 3.87955 3.89070 3.89524 3.90501 3.91355 3.92414 3.93184 3.93863 3.94936 3.98157 4.07628 4.23850 4.25229 4.38797 4.65228 4.66787 4.97273 4.97862 4.98082 4.98895 4.99799 5.00319 5.03220 5.06825 5.08392 5.32447 5.36042 5.37724 5.39232 5.39969 5.43308 5.45738 5.49274 5.54322 5.62743 5.63326 5.64120 5.64930 5.65226 5.65655 5.71574 5.71863 5.80348 6.32043 6.33554 6.38159 6.41023 6.42661 6.48205 6.55346 6.64926 6.68630 14.56569 49.85953 49.87739 49.87999 49.89245 49.91160 49.92156 49.92921 49.93726 49.95793 66.82803 66.84192 66.84582 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 0.972433 -0.411446 -0.471048 -0.321260 -0.846374 0.508514 0.552745 0.300538 0.413724 0.305850 -0.635343 0.313883 -0.660698 0.372612 0.353042 0.279796 -0.727232 0.352319 -0.733714 0.400449 -0.606309 0.329069 -0.563815 0.355887 0.249624 -0.760273 0.422340 0.309361 -0.687633 0.320982 0.311976 -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 0.972433 -0.411446 -0.471048 -0.321260 0.214886 0.031581 -0.008290 0.038811 -0.032727 0.028610 0.041696 -0.028572 -0.054675 -0.00000 1.47743454e+00 9.35347697e-01 -4.09058321e-01 1.01160507e+02 -5.06446910e-01 9.58708862e+01 2.02586417e-01 -6.98200675e-01 8.25023143e+01 -4.3467 -3.1804 -0.0005 0.0007 0.0008 2.6177 36.8327 45.9118 51.7017 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 36.8295 45.9097 51.6994 57.5935 61.3762 70.1897 82.7718 90.1159 99.3748 109.4073 145.5356 161.3436 163.4798 167.7894 179.0394 187.5092 191.7817 218.0451 241.3727 247.3012 255.0472 277.6750 284.1870 303.6511 317.3900 324.0049 339.5593 344.8294 359.5651 374.0537 409.5132 425.5851 457.8584 480.7824 492.2278 500.7395 504.3554 505.5510 526.2542 557.2591 577.6301 601.6385 631.6400 657.5914 688.9192 711.4642 722.2030 738.0783 757.5195 784.2343 829.9399 887.7077 910.0938 924.7607 1006.0878 1064.0835 1092.2230 1124.2467 1216.1104 1322.7399 1630.5578 1650.8481 1657.3619 1671.5353 1684.8836 1698.5731 1723.4684 1741.3215 1783.2508 2377.7621 2932.2118 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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) 0 1-A -1012.9962507 1.942E-9 2.07E-5 0.2429985 0.2675072 -1012.7287435 -1012.7277993 -1012.806055 6.3663461,4.7253946,-11.0917407,-0.0837384,5.4884011,-5.7037993 C01 [X(B1F3H18O9)] 0.8771125 1.5472557 -0.2483752 1.9662122 -0.0269469 0.0638855 -0.0353511 2.0004981 -0.0106848 0.0325403 0.0603945 1.7321405 -1.0449776 0.0152404 -0.3677213 0.0213183 -0.5427494 0.0470825 -0.3779016 0.0397405 -0.6776212 -0.7429606 -0.1505086 0.0969506 -0.1365879 -0.8244689 0.2806534 0.1157202 0.3138028 -0.7491471 -0.5519487 -0.1522817 -0.0856371 -0.1616266 -0.9609076 -0.2075917 -0.0977871 -0.2703632 -0.5473319 -1.1833147 0.0624945 -0.1261091 0.028935 -1.0888432 -0.2914991 -0.0773077 -0.3100059 -0.8268847 1.0136313 -0.0281403 0.421178 -0.0421419 0.2632014 -0.0824835 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EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.3084,-1.9144,-.062;.7594,-2.1549,.8231;.1393,-.9656,-1.0494;-.7785,-3.0456,-.67;-1.4168,-1.2928,.7333;-2.29,-1.236,.224;-1.2101,-.3584,1.1541;-1.4166,3.6735,-.4604;-.0754,1.1776,1.9963;1.7763,-.0862,-1.294;1.585,1.6485,2.2198;1.7751,2.2413,1.4746;-3.5178,-.8878,-.7047;-3.0963,-.2786,-1.3604;2.1718,.8831,2.0958;-3.9234,-1.6067,-1.1991;-.9883,.9868,1.6689;-1.1489,1.6569,.9787;-1.0041,2.8048,-.4967;-.0299,2.9505,-.5382;2.548,.4722,-1.1076;2.9434,.0626,-.3176;-1.9006,.6759,-2.1698;-1.666,1.4968,-1.7012;-1.1184,.1132,-2.0716;1.72,2.8769,-.4063;2.0612,2.0037,-.7536;2.2847,3.5626,-.7761;2.9734,-.718,1.4202;3.6954,-1.2001,1.8352;2.2373,-1.3497,1.3099; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF7 gas 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 1095.3374025653 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) -0.0338359866 0.000000 1.407651 0.000000 1.440637 2.303323 0.000000 1.367576 2.321119 2.304937 0.000000 1.499193 2.342493 2.388825 2.334308 0.000000 2.113961 3.240676 2.756136 2.521617 1.012400 0.000000 2.171002 2.686254 2.654236 3.276403 1.045458 1.673783 0.000000 5.710609 6.352423 4.928366 6.752566 5.107711 5.033328 4.348033 0.000000 3.721746 3.630288 3.730347 5.043701 3.081828 3.724408 2.087133 3.750235 0.000000 3.034055 3.129856 1.874196 3.959026 3.970058 4.490070 3.871112 5.002462 3.981431 0.000000 4.635296 4.135087 4.428419 5.997646 4.457830 5.226799 3.602211 4.504873 1.740269 3.923328 0.000000 4.896077 4.558849 4.396587 6.250684 4.819519 5.493690 3.971445 3.997842 2.197254 3.616924 0.970994 0.000000 3.430338 4.715296 3.674164 3.487271 2.577939 1.578373 3.010171 5.027937 4.838597 5.386725 6.405040 6.523466 0.000000 3.483353 4.811900 3.322316 3.674892 2.869233 2.019183 3.144370 4.387547 4.744942 4.876770 6.200521 6.173959 0.989324 0.000000 4.316649 3.583923 4.176203 5.638124 4.412412 5.282228 3.723603 5.215133 2.268552 3.547786 0.972417 1.545310 6.584127 6.406868 0.000000 3.802090 5.130117 4.115746 3.498684 3.180458 2.197868 3.802369 5.891542 5.724558 5.899752 7.254520 7.377587 0.962153 1.572899 7.362548 0.000000 3.446020 3.693264 3.531590 4.666298 2.501072 2.953424 1.457250 3.454825 0.988524 4.191988 2.713588 3.041090 3.942871 3.901463 3.190535 4.854486 0.000000 3.813619 4.265672 3.556673 4.996904 2.972014 3.200137 2.023861 2.491837 1.554919 4.093865 3.002396 3.022735 3.862845 3.606998 3.587969 4.805449 0.975317 0.000000 4.789904 5.426845 3.978470 5.857267 4.298049 4.301282 3.573981 0.962398 3.118608 4.089430 3.926801 3.453619 4.471845 3.825017 4.527735 5.336404 2.827597 1.874941 0.000000 4.896024 5.342451 3.952898 6.044054 4.641722 4.818276 3.899420 1.565832 3.093423 3.613144 3.451040 2.795075 5.189007 4.528349 4.007471 6.030286 3.105815 2.286121 0.985873 0.000000 3.866205 3.718711 2.805721 4.861220 4.714197 5.300670 4.464109 5.136660 4.124789 0.970614 3.658234 3.224081 6.229410 5.699572 3.251511 6.797719 4.525390 4.407119 4.293136 3.620987 0.000000 3.814165 3.314951 3.074985 4.861828 4.685443 5.419278 4.426628 5.663004 3.963688 1.528980 3.286201 3.053495 6.542232 6.138574 2.663344 7.121597 4.501030 4.579226 4.809854 4.150859 0.973808 0.000000 3.699625 4.903746 2.847987 4.166281 3.540849 3.088291 3.548975 3.484534 4.576044 3.855754 5.688954 5.407675 2.684632 1.730889 5.901104 3.200723 3.957855 3.382426 2.852218 3.366807 4.578130 5.222200 0.000000 4.020689 5.058656 3.122080 4.741740 3.710846 3.400579 3.435477 2.517928 4.037843 3.810635 5.095761 4.741480 3.179362 2.305165 5.433528 3.870346 3.475201 2.734066 1.897336 2.478475 4.377210 5.021822 0.973882 0.000000 2.967378 4.129147 1.946932 3.472423 3.151671 2.909091 3.261307 3.919287 4.332335 3.003898 5.299236 5.047452 2.937268 2.138054 5.365230 3.404035 3.843354 3.418841 3.120581 3.403893 3.807942 4.424661 0.968550 1.533439 0.000000 5.214262 5.268161 4.204306 6.433280 5.340799 5.778657 4.635407 3.236647 3.447244 3.093677 2.902318 1.986147 6.457257 5.836417 3.231094 7.251124 3.900491 3.411245 2.726491 1.756383 2.638144 3.070029 4.589403 3.878986 4.297389 0.000000 4.630732 4.634073 3.549245 5.793548 5.017329 5.512136 4.463130 3.869041 3.578977 2.177306 3.032111 2.258972 6.283936 5.672415 3.063805 7.003456 4.025141 3.664029 3.178587 2.305528 1.645494 2.176303 4.411814 3.879052 3.926927 0.999754 0.000000 6.101728 6.129825 5.018120 7.284391 6.289240 6.704849 5.595865 3.716473 4.352582 3.720256 3.623382 2.659204 7.313047 6.637141 3.929463 8.089604 4.829701 4.301217 3.386525 2.405996 3.119238 3.590871 5.271825 4.553238 5.015773 0.962264 1.575052 0.000000 3.794550 2.706182 3.767259 4.885017 4.480706 5.422442 4.207365 6.488056 3.635966 3.033052 2.857896 3.193176 6.832294 6.690768 1.913787 7.430802 4.320150 4.777916 5.648476 5.129665 2.826237 1.905336 6.211874 6.014433 5.443053 4.222628 3.600703 4.860243 0.000000 4.487764 3.249062 4.584916 5.449529 5.230500 6.198588 5.023596 7.426678 4.460766 3.836129 3.566072 3.957423 7.653713 7.562300 2.594094 8.210885 5.171847 5.688900 6.600200 6.061276 3.574004 2.606623 7.132668 6.965987 6.337255 5.054591 4.431346 5.611854 0.962257 0.000000 2.946474 1.752067 3.180464 3.986353 3.699843 4.657135 3.590524 6.458995 3.493880 2.930766 3.200499 3.624408 6.115041 6.060149 2.368033 6.657010 3.999155 4.540502 5.570528 5.200773 3.043080 2.267597 5.773569 5.692622 4.983545 4.591007 3.941345 5.337127 0.976257 1.557022 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:-1.3281,-1.427,-.1224;-.3776,-2.3794,.2909;-.7102,-.5858,-1.1154;-2.476,-1.9813,-.6179;-1.6691,-.5883,1.0725;-2.467,.0162,.9211;-.8869,-.0212,1.472;.7233,3.8757,.4105;1.0722,.4879,1.9806;1.0115,-.5745,-1.8559;2.7116,.0215,1.6293;2.9929,.6246,.9222;-3.4981,1.1472,.535;-2.9999,1.6286,-.1714;2.7316,-.8664,1.2332;-4.3408,.8754,.1585;.1549,.8562,1.9901;.2127,1.6779,1.4679;.5707,2.962,.1495;1.4169,2.6257,-.2285;1.9795,-.5302,-1.9122;2.2768,-1.2745,-1.3591;-1.7357,2.0666,-1.2695;-.9808,2.5128,-.8459;-1.392,1.1942,-1.5119;2.8078,1.6864,-.746;2.5154,.8868,-1.2701;3.5359,2.086,-1.232;2.3258,-2.4068,.1725;2.7473,-3.2681,.253;1.3661,-2.5499,.2799; 0.5381995 0.4185457 0.3180822 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= 1.49D-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= 406 404 405 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99625069779 -1012.99625070 1 1.009880328416e+03 -4.592366230387e+03 1.474186084694e+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. PT129S Thu Sep 29 22:20:46 2022 -24.66268 -24.66063 -24.64297 -19.17040 -19.16556 -19.16328 -19.15856 -19.14535 -19.14021 -19.13460 -19.13127 -19.12833 -6.87611 -1.21396 -1.17325 -1.16612 -1.07280 -1.05797 -1.05454 -1.04472 -1.03685 -1.02706 -1.02569 -1.01744 -1.01194 -0.60630 -0.59288 -0.58130 -0.57970 -0.56943 -0.56187 -0.55561 -0.54775 -0.54444 -0.54181 -0.53157 -0.51886 -0.50344 -0.46517 -0.45569 -0.44528 -0.43766 -0.43414 -0.42882 -0.41684 -0.41252 -0.40895 -0.40687 -0.39455 -0.39248 -0.38213 -0.38054 -0.37410 -0.35937 -0.35804 -0.35410 -0.34396 -0.33964 -0.33640 -0.32757 -0.32242 -0.02244 -0.00088 0.00829 0.02701 0.03702 0.05044 0.05633 0.07224 0.08499 0.08700 0.09399 0.09836 0.10912 0.11053 0.12076 0.13091 0.13383 0.14097 0.14946 0.15267 0.15602 0.15996 0.16757 0.17157 0.18084 0.18692 0.18993 0.19646 0.20111 0.20494 0.20740 0.21624 0.21965 0.22566 0.22645 0.22837 0.23223 0.24217 0.24522 0.24728 0.25441 0.25485 0.25980 0.26599 0.26866 0.26899 0.27691 0.28595 0.28913 0.29593 0.30408 0.30866 0.31184 0.31916 0.32673 0.32954 0.33305 0.34658 0.36302 0.37368 0.37483 0.38361 0.39511 0.40896 0.42013 0.42328 0.43654 0.44819 0.45615 0.47197 0.48593 0.50186 0.50793 0.51036 0.51377 0.52310 0.53115 0.53295 0.54111 0.54895 0.55852 0.57042 0.57834 0.59541 0.59593 0.60669 0.60867 0.61685 0.62999 0.63848 0.64552 0.66829 0.67467 0.69050 0.70390 0.78004 0.91368 0.92522 0.93134 0.94322 0.95676 0.96157 0.97105 0.99006 0.99370 1.00273 1.01011 1.01858 1.02193 1.03374 1.03523 1.03778 1.04651 1.04733 1.04998 1.06052 1.07566 1.07881 1.08671 1.09733 1.10961 1.11191 1.11906 1.15440 1.20085 1.21069 1.22501 1.24412 1.25589 1.26476 1.27585 1.28402 1.29501 1.30880 1.31217 1.32938 1.33041 1.33868 1.34499 1.35820 1.37593 1.37926 1.38782 1.39283 1.39736 1.40786 1.41811 1.42517 1.44436 1.44867 1.45380 1.46483 1.48440 1.48819 1.50019 1.50583 1.52812 1.52891 1.54241 1.54500 1.55399 1.56524 1.58083 1.59333 1.60417 1.61931 1.63345 1.65069 1.66407 1.67310 1.69535 1.70812 1.71734 1.74249 1.75873 1.77125 1.78010 1.79814 1.82212 1.84832 1.87441 1.98398 2.00640 2.00661 2.01376 2.01744 2.03160 2.06945 2.09155 2.14968 2.16357 2.19442 2.21903 2.22375 2.24220 2.26519 2.27040 2.28785 2.30816 2.31784 2.35095 2.36204 2.38261 2.39006 2.39667 2.43035 2.48506 2.48989 2.52399 2.58468 2.61204 2.61566 2.62557 2.65778 2.67140 2.68964 2.69823 2.72107 2.77697 2.79322 2.80962 2.82762 2.84785 2.90254 3.04275 3.05711 3.07438 3.09338 3.09755 3.10725 3.11362 3.11843 3.12506 3.13069 3.13323 3.14872 3.16802 3.17527 3.18395 3.21332 3.25545 3.27995 3.28725 3.29426 3.30441 3.31627 3.33486 3.33934 3.34807 3.35275 3.44595 3.64084 3.65381 3.67554 3.69057 3.69813 3.71711 3.71905 3.74028 3.78581 3.78986 3.80237 3.80498 3.81827 3.82586 3.83872 3.86701 3.87409 3.87955 3.89070 3.89524 3.90501 3.91355 3.92414 3.93184 3.93863 3.94936 3.98157 4.07628 4.23850 4.25229 4.38797 4.65228 4.66787 4.97273 4.97862 4.98082 4.98895 4.99799 5.00319 5.03220 5.06825 5.08392 5.32447 5.36042 5.37724 5.39232 5.39969 5.43308 5.45738 5.49274 5.54322 5.62743 5.63326 5.64120 5.64930 5.65226 5.65655 5.71574 5.71863 5.80348 6.32043 6.33554 6.38159 6.41023 6.42661 6.48205 6.55345 6.64926 6.68630 14.56569 49.85953 49.87739 49.87999 49.89245 49.91160 49.92156 49.92921 49.93726 49.95793 66.82803 66.84192 66.84582 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 0.972433 -0.411446 -0.471048 -0.321259 -0.846374 0.508514 0.552745 0.300538 0.413724 0.305850 -0.635343 0.313883 -0.660698 0.372612 0.353042 0.279796 -0.727232 0.352319 -0.733714 0.400449 -0.606309 0.329069 -0.563815 0.355887 0.249624 -0.760274 0.422341 0.309361 -0.687633 0.320982 0.311976 -0.00000 3.7553 2.3774 -1.0397 4.5646 -69.9225 -66.2828 -94.9527 -2.4535 -5.0051 -2.6112 7.1301 10.7699 -17.9000 -2.4535 -5.0051 -2.6112 -7.7075 22.4446 -13.4024 79.8561 8.3539 -26.1706 -5.6493 -6.6733 12.2017 -10.3214 -1686.9364 -1095.8575 -778.2223 -4.2112 -69.3904 -29.7237 30.2524 -7.0840 -14.6424 -501.9573 -530.7833 -374.5305 -65.0632 -16.9173 37.4438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 29-Sep-2022 0 Wavefunction 9Agua-BF3 CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9962507 RMSD=2.399e-09 Dipole=0.8771127,1.5472554,-0.2483755 Quadrupole=6.3663424,4.7253967,-11.0917391,-0.0837378,5.488403,-5.7037968 PG=C01 [X(B1F3H18O9)] 0 -0.3083663273 -1.9143576589 -0.0620455213 0 0.7593649901 -2.1549504471 0.8231358458 0 0.1393415109 -0.9655613423 -1.0493546988 0 -0.7784588067 -3.0455790285 -0.6700061539 0 -1.4168376552 -1.2927797288 0.7332613771 0 -2.2899932766 -1.2360105732 0.2240169596 0 -1.2100858067 -0.3583789559 1.1541302746 0 -1.4166504358 3.6734928944 -0.4604075636 0 -0.0753593947 1.1775862773 1.996348315 0 1.7762507307 -0.0861851501 -1.2939728947 0 1.5850027071 1.6485448307 2.2198057246 0 1.7751060633 2.2412946384 1.4745964019 0 -3.5177966121 -0.8878288758 -0.7047087023 0 -3.0962667743 -0.2786477748 -1.3604326261 0 2.1717968564 0.8831041905 2.0958366606 0 -3.9233960095 -1.6067410451 -1.199069925 0 -0.9883429357 0.9867722533 1.6688884933 0 -1.1488527483 1.6569341156 0.9786983382 0 -1.0040719682 2.804775745 -0.4967342627 0 -0.029910037 2.9504936805 -0.5382122906 0 2.5479697146 0.4722107932 -1.1075970194 0 2.9434482629 0.0625704541 -0.3176005239 0 -1.9005620773 0.6758842507 -2.1698377114 0 -1.66603833 1.496765501 -1.701223745 0 -1.1183916424 0.1131696689 -2.0716030428 0 1.7199647966 2.8768728689 -0.406302422 0 2.0611627177 2.0036553958 -0.7535536866 0 2.2847257392 3.562596485 -0.7761401059 0 2.973425865 -0.7180045184 1.4202454419 0 3.6954302795 -1.2001462736 1.8352009599 0 2.2373473145 -1.3497423562 1.3099093646 Gaussian 16 29-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 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:-.3084,-1.9144,-.062;.7594,-2.1549,.8231;.1393,-.9656,-1.0494;-.7785,-3.0456,-.67;-1.4168,-1.2928,.7333;-2.29,-1.236,.224;-1.2101,-.3584,1.1541;-1.4166,3.6735,-.4604;-.0754,1.1776,1.9963;1.7763,-.0862,-1.294;1.585,1.6485,2.2198;1.7751,2.2413,1.4746;-3.5178,-.8878,-.7047;-3.0963,-.2786,-1.3604;2.1718,.8831,2.0958;-3.9234,-1.6067,-1.1991;-.9883,.9868,1.6689;-1.1489,1.6569,.9787;-1.0041,2.8048,-.4967;-.0299,2.9505,-.5382;2.548,.4722,-1.1076;2.9434,.0626,-.3176;-1.9006,.6759,-2.1698;-1.666,1.4968,-1.7012;-1.1184,.1132,-2.0716;1.72,2.8769,-.4063;2.0612,2.0037,-.7536;2.2847,3.5626,-.7761;2.9734,-.718,1.4202;3.6954,-1.2001,1.8352;2.2373,-1.3497,1.3099; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF7 gas 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 1095.3374025653 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) -0.0338359866 0.000000 1.407651 0.000000 1.440637 2.303323 0.000000 1.367576 2.321119 2.304937 0.000000 1.499193 2.342493 2.388825 2.334308 0.000000 2.113961 3.240676 2.756136 2.521617 1.012400 0.000000 2.171002 2.686254 2.654236 3.276403 1.045458 1.673783 0.000000 5.710609 6.352423 4.928366 6.752566 5.107711 5.033328 4.348033 0.000000 3.721746 3.630288 3.730347 5.043701 3.081828 3.724408 2.087133 3.750235 0.000000 3.034055 3.129856 1.874196 3.959026 3.970058 4.490070 3.871112 5.002462 3.981431 0.000000 4.635296 4.135087 4.428419 5.997646 4.457830 5.226799 3.602211 4.504873 1.740269 3.923328 0.000000 4.896077 4.558849 4.396587 6.250684 4.819519 5.493690 3.971445 3.997842 2.197254 3.616924 0.970994 0.000000 3.430338 4.715296 3.674164 3.487271 2.577939 1.578373 3.010171 5.027937 4.838597 5.386725 6.405040 6.523466 0.000000 3.483353 4.811900 3.322316 3.674892 2.869233 2.019183 3.144370 4.387547 4.744942 4.876770 6.200521 6.173959 0.989324 0.000000 4.316649 3.583923 4.176203 5.638124 4.412412 5.282228 3.723603 5.215133 2.268552 3.547786 0.972417 1.545310 6.584127 6.406868 0.000000 3.802090 5.130117 4.115746 3.498684 3.180458 2.197868 3.802369 5.891542 5.724558 5.899752 7.254520 7.377587 0.962153 1.572899 7.362548 0.000000 3.446020 3.693264 3.531590 4.666298 2.501072 2.953424 1.457250 3.454825 0.988524 4.191988 2.713588 3.041090 3.942871 3.901463 3.190535 4.854486 0.000000 3.813619 4.265672 3.556673 4.996904 2.972014 3.200137 2.023861 2.491837 1.554919 4.093865 3.002396 3.022735 3.862845 3.606998 3.587969 4.805449 0.975317 0.000000 4.789904 5.426845 3.978470 5.857267 4.298049 4.301282 3.573981 0.962398 3.118608 4.089430 3.926801 3.453619 4.471845 3.825017 4.527735 5.336404 2.827597 1.874941 0.000000 4.896024 5.342451 3.952898 6.044054 4.641722 4.818276 3.899420 1.565832 3.093423 3.613144 3.451040 2.795075 5.189007 4.528349 4.007471 6.030286 3.105815 2.286121 0.985873 0.000000 3.866205 3.718711 2.805721 4.861220 4.714197 5.300670 4.464109 5.136660 4.124789 0.970614 3.658234 3.224081 6.229410 5.699572 3.251511 6.797719 4.525390 4.407119 4.293136 3.620987 0.000000 3.814165 3.314951 3.074985 4.861828 4.685443 5.419278 4.426628 5.663004 3.963688 1.528980 3.286201 3.053495 6.542232 6.138574 2.663344 7.121597 4.501030 4.579226 4.809854 4.150859 0.973808 0.000000 3.699625 4.903746 2.847987 4.166281 3.540849 3.088291 3.548975 3.484534 4.576044 3.855754 5.688954 5.407675 2.684632 1.730889 5.901104 3.200723 3.957855 3.382426 2.852218 3.366807 4.578130 5.222200 0.000000 4.020689 5.058656 3.122080 4.741740 3.710846 3.400579 3.435477 2.517928 4.037843 3.810635 5.095761 4.741480 3.179362 2.305165 5.433528 3.870346 3.475201 2.734066 1.897336 2.478475 4.377210 5.021822 0.973882 0.000000 2.967378 4.129147 1.946932 3.472423 3.151671 2.909091 3.261307 3.919287 4.332335 3.003898 5.299236 5.047452 2.937268 2.138054 5.365230 3.404035 3.843354 3.418841 3.120581 3.403893 3.807942 4.424661 0.968550 1.533439 0.000000 5.214262 5.268161 4.204306 6.433280 5.340799 5.778657 4.635407 3.236647 3.447244 3.093677 2.902318 1.986147 6.457257 5.836417 3.231094 7.251124 3.900491 3.411245 2.726491 1.756383 2.638144 3.070029 4.589403 3.878986 4.297389 0.000000 4.630732 4.634073 3.549245 5.793548 5.017329 5.512136 4.463130 3.869041 3.578977 2.177306 3.032111 2.258972 6.283936 5.672415 3.063805 7.003456 4.025141 3.664029 3.178587 2.305528 1.645494 2.176303 4.411814 3.879052 3.926927 0.999754 0.000000 6.101728 6.129825 5.018120 7.284391 6.289240 6.704849 5.595865 3.716473 4.352582 3.720256 3.623382 2.659204 7.313047 6.637141 3.929463 8.089604 4.829701 4.301217 3.386525 2.405996 3.119238 3.590871 5.271825 4.553238 5.015773 0.962264 1.575052 0.000000 3.794550 2.706182 3.767259 4.885017 4.480706 5.422442 4.207365 6.488056 3.635966 3.033052 2.857896 3.193176 6.832294 6.690768 1.913787 7.430802 4.320150 4.777916 5.648476 5.129665 2.826237 1.905336 6.211874 6.014433 5.443053 4.222628 3.600703 4.860243 0.000000 4.487764 3.249062 4.584916 5.449529 5.230500 6.198588 5.023596 7.426678 4.460766 3.836129 3.566072 3.957423 7.653713 7.562300 2.594094 8.210885 5.171847 5.688900 6.600200 6.061276 3.574004 2.606623 7.132668 6.965987 6.337255 5.054591 4.431346 5.611854 0.962257 0.000000 2.946474 1.752067 3.180464 3.986353 3.699843 4.657135 3.590524 6.458995 3.493880 2.930766 3.200499 3.624408 6.115041 6.060149 2.368033 6.657010 3.999155 4.540502 5.570528 5.200773 3.043080 2.267597 5.773569 5.692622 4.983545 4.591007 3.941345 5.337127 0.976257 1.557022 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:-1.3281,-1.427,-.1224;-.3776,-2.3794,.2909;-.7102,-.5858,-1.1154;-2.476,-1.9813,-.6179;-1.6691,-.5883,1.0725;-2.467,.0162,.9211;-.8869,-.0212,1.472;.7233,3.8757,.4105;1.0722,.4879,1.9806;1.0115,-.5745,-1.8559;2.7116,.0215,1.6293;2.9929,.6246,.9222;-3.4981,1.1472,.535;-2.9999,1.6286,-.1714;2.7316,-.8664,1.2332;-4.3408,.8754,.1585;.1549,.8562,1.9901;.2127,1.6779,1.4679;.5707,2.962,.1495;1.4169,2.6257,-.2285;1.9795,-.5302,-1.9122;2.2768,-1.2745,-1.3591;-1.7357,2.0666,-1.2695;-.9808,2.5128,-.8459;-1.392,1.1942,-1.5119;2.8078,1.6864,-.746;2.5154,.8868,-1.2701;3.5359,2.086,-1.232;2.3258,-2.4068,.1725;2.7473,-3.2681,.253;1.3661,-2.5499,.2799; 0.5381995 0.4185457 0.3180822 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= 1.49D-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= 406 404 405 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99625069779 -1012.99625070 1 1.009880328416e+03 -4.592366230387e+03 1.474186084694e+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 7.3681 168.27 0.0231 0.000 61 62 0.69562 -1012.72547830 2 Singlet-A 7.5468 164.29 0.0204 0.000 60 62 0.67013 60 63 0.18107 3 Singlet-A 7.7332 160.33 0.0521 0.000 58 62 -0.30171 59 62 0.62012 4 Singlet-A 7.8295 158.35 0.0156 0.000 58 62 0.61366 59 62 0.29379 61 63 0.12944 5 Singlet-A 8.0073 154.84 0.0129 0.000 56 62 0.60440 56 63 0.11915 56 64 -0.14299 57 62 0.19001 61 63 -0.15305 6 Singlet-A 8.0520 153.98 0.0048 0.000 57 62 0.21131 61 63 0.61786 61 64 -0.13297 7 Singlet-A 8.0640 153.75 0.0177 0.000 56 62 -0.24581 57 62 0.52567 57 63 0.17267 57 64 0.22835 60 64 0.13133 61 63 -0.18311 8 Singlet-A 8.1834 151.51 0.0358 0.000 54 62 0.59920 55 63 -0.24427 60 63 0.13171 60 64 0.10248 9 Singlet-A 8.2025 151.15 0.1074 0.000 54 63 -0.23312 55 62 0.60922 55 63 -0.13391 10 Singlet-A 8.2541 150.21 0.0420 0.000 54 62 -0.16015 55 62 0.10587 57 62 -0.18517 60 62 -0.18580 60 63 0.49391 60 64 0.36206 11 Singlet-A 8.4176 147.29 0.0007 0.000 57 62 -0.11958 59 63 0.28431 60 63 -0.26850 60 64 0.28686 61 63 0.10242 61 64 0.44261 12 Singlet-A 8.4254 147.16 0.0060 0.000 57 62 -0.10768 59 63 -0.22849 60 63 -0.32816 60 64 0.40662 60 65 -0.11636 61 64 -0.33537 13 Singlet-A 8.4492 146.74 0.0008 0.000 58 63 -0.30397 59 63 0.49595 59 64 -0.11933 61 64 -0.34571 14 Singlet-A 8.5293 145.36 0.0160 0.000 57 62 -0.18881 57 63 0.16540 57 64 0.28831 58 63 0.47002 59 63 0.22903 60 64 -0.17785 61 64 -0.13063 15 Singlet-A 8.5457 145.08 0.0077 0.000 57 62 0.19170 57 63 -0.31826 57 64 -0.32234 58 63 0.36964 58 64 -0.14868 59 63 0.20404 60 64 0.14385 16 Singlet-A 8.7248 142.10 0.0050 0.000 53 62 -0.15813 57 64 -0.12729 58 64 0.10983 59 64 0.59238 61 65 -0.23626 17 Singlet-A 8.8270 140.46 0.0099 0.000 52 62 0.10169 53 62 0.15849 54 62 -0.14181 54 63 -0.18891 55 62 -0.12355 55 63 -0.22239 58 63 -0.10369 58 64 -0.28776 59 64 0.26062 61 65 0.36805 18 Singlet-A 8.8434 140.20 0.0019 0.000 53 62 -0.19029 54 62 0.15807 54 63 0.27638 55 62 0.23080 55 63 0.29332 58 64 -0.24489 61 65 0.32067 19 Singlet-A 8.8620 139.91 0.0083 0.000 53 62 -0.17248 57 64 -0.10391 58 64 0.47380 61 64 -0.10305 61 65 0.41599 20 Singlet-A 8.8715 139.76 0.0118 0.000 53 62 0.41758 55 63 0.13613 57 63 -0.37447 57 64 0.27879 58 64 0.14735 59 64 0.11819 PT6721.800S Thu Sep 29 22:35:00 2022 -24.66268 -24.66063 -24.64297 -19.17040 -19.16556 -19.16328 -19.15856 -19.14535 -19.14021 -19.13460 -19.13127 -19.12833 -6.87611 -1.21396 -1.17325 -1.16612 -1.07280 -1.05797 -1.05454 -1.04472 -1.03685 -1.02706 -1.02569 -1.01744 -1.01194 -0.60630 -0.59288 -0.58130 -0.57970 -0.56943 -0.56187 -0.55561 -0.54775 -0.54444 -0.54181 -0.53157 -0.51886 -0.50344 -0.46517 -0.45569 -0.44528 -0.43766 -0.43414 -0.42882 -0.41684 -0.41252 -0.40895 -0.40687 -0.39455 -0.39248 -0.38213 -0.38054 -0.37410 -0.35937 -0.35804 -0.35410 -0.34396 -0.33964 -0.33640 -0.32757 -0.32242 -0.02244 -0.00088 0.00829 0.02701 0.03702 0.05044 0.05633 0.07224 0.08499 0.08700 0.09399 0.09836 0.10912 0.11053 0.12076 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1.37593 1.37926 1.38782 1.39283 1.39736 1.40786 1.41811 1.42517 1.44436 1.44867 1.45380 1.46483 1.48440 1.48819 1.50019 1.50583 1.52812 1.52891 1.54241 1.54500 1.55399 1.56524 1.58083 1.59333 1.60417 1.61931 1.63345 1.65069 1.66407 1.67310 1.69535 1.70812 1.71734 1.74249 1.75873 1.77125 1.78010 1.79814 1.82212 1.84832 1.87441 1.98398 2.00640 2.00661 2.01376 2.01744 2.03160 2.06945 2.09155 2.14968 2.16357 2.19442 2.21903 2.22375 2.24220 2.26519 2.27040 2.28785 2.30816 2.31784 2.35095 2.36204 2.38261 2.39006 2.39667 2.43035 2.48506 2.48989 2.52399 2.58468 2.61204 2.61566 2.62557 2.65778 2.67140 2.68964 2.69823 2.72107 2.77697 2.79322 2.80962 2.82762 2.84785 2.90254 3.04275 3.05711 3.07438 3.09338 3.09755 3.10725 3.11362 3.11843 3.12506 3.13069 3.13323 3.14872 3.16802 3.17527 3.18395 3.21332 3.25545 3.27995 3.28725 3.29426 3.30441 3.31627 3.33486 3.33934 3.34807 3.35275 3.44595 3.64084 3.65381 3.67554 3.69057 3.69813 3.71711 3.71905 3.74028 3.78581 3.78986 3.80237 3.80498 3.81827 3.82586 3.83872 3.86701 3.87409 3.87955 3.89070 3.89524 3.90501 3.91355 3.92414 3.93184 3.93863 3.94936 3.98157 4.07628 4.23850 4.25229 4.38797 4.65228 4.66787 4.97273 4.97862 4.98082 4.98895 4.99799 5.00319 5.03220 5.06825 5.08392 5.32447 5.36042 5.37724 5.39232 5.39969 5.43308 5.45738 5.49274 5.54322 5.62743 5.63326 5.64120 5.64930 5.65226 5.65655 5.71574 5.71863 5.80348 6.32043 6.33554 6.38159 6.41023 6.42661 6.48205 6.55345 6.64926 6.68630 14.56569 49.85953 49.87739 49.87999 49.89245 49.91160 49.92156 49.92921 49.93726 49.95793 66.82803 66.84192 66.84582 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 0.972433 -0.411446 -0.471048 -0.321259 -0.846374 0.508514 0.552745 0.300538 0.413724 0.305850 -0.635343 0.313883 -0.660698 0.372612 0.353042 0.279796 -0.727232 0.352319 -0.733714 0.400449 -0.606309 0.329069 -0.563815 0.355887 0.249624 -0.760274 0.422341 0.309361 -0.687633 0.320982 0.311976 -0.00000 3.7553 2.3774 -1.0397 4.5646 -69.9225 -66.2828 -94.9527 -2.4535 -5.0051 -2.6112 7.1301 10.7699 -17.9000 -2.4535 -5.0051 -2.6112 -7.7075 22.4446 -13.4024 79.8561 8.3539 -26.1706 -5.6493 -6.6733 12.2017 -10.3214 -1686.9364 -1095.8575 -778.2223 -4.2112 -69.3904 -29.7237 30.2524 -7.0840 -14.6424 -501.9573 -530.7833 -374.5305 -65.0632 -16.9173 37.4438 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 29-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9962507 RMSD=2.399e-09 PG=C01 [X(B1F3H18O9)] 0 -0.3083663273 -1.9143576589 -0.0620455213 0 0.7593649901 -2.1549504471 0.8231358458 0 0.1393415109 -0.9655613423 -1.0493546988 0 -0.7784588067 -3.0455790285 -0.6700061539 0 -1.4168376552 -1.2927797288 0.7332613771 0 -2.2899932766 -1.2360105732 0.2240169596 0 -1.2100858067 -0.3583789559 1.1541302746 0 -1.4166504358 3.6734928944 -0.4604075636 0 -0.0753593947 1.1775862773 1.996348315 0 1.7762507307 -0.0861851501 -1.2939728947 0 1.5850027071 1.6485448307 2.2198057246 0 1.7751060633 2.2412946384 1.4745964019 0 -3.5177966121 -0.8878288758 -0.7047087023 0 -3.0962667743 -0.2786477748 -1.3604326261 0 2.1717968564 0.8831041905 2.0958366606 0 -3.9233960095 -1.6067410451 -1.199069925 0 -0.9883429357 0.9867722533 1.6688884933 0 -1.1488527483 1.6569341156 0.9786983382 0 -1.0040719682 2.804775745 -0.4967342627 0 -0.029910037 2.9504936805 -0.5382122906 0 2.5479697146 0.4722107932 -1.1075970194 0 2.9434482629 0.0625704541 -0.3176005239 0 -1.9005620773 0.6758842507 -2.1698377114 0 -1.66603833 1.496765501 -1.701223745 0 -1.1183916424 0.1131696689 -2.0716030428 0 1.7199647966 2.8768728689 -0.406302422 0 2.0611627177 2.0036553958 -0.7535536866 0 2.2847257392 3.562596485 -0.7761401059 0 2.973425865 -0.7180045184 1.4202454419 0 3.6954302795 -1.2001462736 1.8352009599 0 2.2373473145 -1.3497423562 1.3099093646 Gaussian 16 29-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 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:-.3084,-1.9144,-.062;.7594,-2.1549,.8231;.1393,-.9656,-1.0494;-.7785,-3.0456,-.67;-1.4168,-1.2928,.7333;-2.29,-1.236,.224;-1.2101,-.3584,1.1541;-1.4166,3.6735,-.4604;-.0754,1.1776,1.9963;1.7763,-.0862,-1.294;1.585,1.6485,2.2198;1.7751,2.2413,1.4746;-3.5178,-.8878,-.7047;-3.0963,-.2786,-1.3604;2.1718,.8831,2.0958;-3.9234,-1.6067,-1.1991;-.9883,.9868,1.6689;-1.1489,1.6569,.9787;-1.0041,2.8048,-.4967;-.0299,2.9505,-.5382;2.548,.4722,-1.1076;2.9434,.0626,-.3176;-1.9006,.6759,-2.1698;-1.666,1.4968,-1.7012;-1.1184,.1132,-2.0716;1.72,2.8769,-.4063;2.0612,2.0037,-.7536;2.2847,3.5626,-.7761;2.9734,-.718,1.4202;3.6954,-1.2001,1.8352;2.2373,-1.3497,1.3099; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF7 gas 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 1095.3374025653 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) -0.0338359866 0.000000 1.407651 0.000000 1.440637 2.303323 0.000000 1.367576 2.321119 2.304937 0.000000 1.499193 2.342493 2.388825 2.334308 0.000000 2.113961 3.240676 2.756136 2.521617 1.012400 0.000000 2.171002 2.686254 2.654236 3.276403 1.045458 1.673783 0.000000 5.710609 6.352423 4.928366 6.752566 5.107711 5.033328 4.348033 0.000000 3.721746 3.630288 3.730347 5.043701 3.081828 3.724408 2.087133 3.750235 0.000000 3.034055 3.129856 1.874196 3.959026 3.970058 4.490070 3.871112 5.002462 3.981431 0.000000 4.635296 4.135087 4.428419 5.997646 4.457830 5.226799 3.602211 4.504873 1.740269 3.923328 0.000000 4.896077 4.558849 4.396587 6.250684 4.819519 5.493690 3.971445 3.997842 2.197254 3.616924 0.970994 0.000000 3.430338 4.715296 3.674164 3.487271 2.577939 1.578373 3.010171 5.027937 4.838597 5.386725 6.405040 6.523466 0.000000 3.483353 4.811900 3.322316 3.674892 2.869233 2.019183 3.144370 4.387547 4.744942 4.876770 6.200521 6.173959 0.989324 0.000000 4.316649 3.583923 4.176203 5.638124 4.412412 5.282228 3.723603 5.215133 2.268552 3.547786 0.972417 1.545310 6.584127 6.406868 0.000000 3.802090 5.130117 4.115746 3.498684 3.180458 2.197868 3.802369 5.891542 5.724558 5.899752 7.254520 7.377587 0.962153 1.572899 7.362548 0.000000 3.446020 3.693264 3.531590 4.666298 2.501072 2.953424 1.457250 3.454825 0.988524 4.191988 2.713588 3.041090 3.942871 3.901463 3.190535 4.854486 0.000000 3.813619 4.265672 3.556673 4.996904 2.972014 3.200137 2.023861 2.491837 1.554919 4.093865 3.002396 3.022735 3.862845 3.606998 3.587969 4.805449 0.975317 0.000000 4.789904 5.426845 3.978470 5.857267 4.298049 4.301282 3.573981 0.962398 3.118608 4.089430 3.926801 3.453619 4.471845 3.825017 4.527735 5.336404 2.827597 1.874941 0.000000 4.896024 5.342451 3.952898 6.044054 4.641722 4.818276 3.899420 1.565832 3.093423 3.613144 3.451040 2.795075 5.189007 4.528349 4.007471 6.030286 3.105815 2.286121 0.985873 0.000000 3.866205 3.718711 2.805721 4.861220 4.714197 5.300670 4.464109 5.136660 4.124789 0.970614 3.658234 3.224081 6.229410 5.699572 3.251511 6.797719 4.525390 4.407119 4.293136 3.620987 0.000000 3.814165 3.314951 3.074985 4.861828 4.685443 5.419278 4.426628 5.663004 3.963688 1.528980 3.286201 3.053495 6.542232 6.138574 2.663344 7.121597 4.501030 4.579226 4.809854 4.150859 0.973808 0.000000 3.699625 4.903746 2.847987 4.166281 3.540849 3.088291 3.548975 3.484534 4.576044 3.855754 5.688954 5.407675 2.684632 1.730889 5.901104 3.200723 3.957855 3.382426 2.852218 3.366807 4.578130 5.222200 0.000000 4.020689 5.058656 3.122080 4.741740 3.710846 3.400579 3.435477 2.517928 4.037843 3.810635 5.095761 4.741480 3.179362 2.305165 5.433528 3.870346 3.475201 2.734066 1.897336 2.478475 4.377210 5.021822 0.973882 0.000000 2.967378 4.129147 1.946932 3.472423 3.151671 2.909091 3.261307 3.919287 4.332335 3.003898 5.299236 5.047452 2.937268 2.138054 5.365230 3.404035 3.843354 3.418841 3.120581 3.403893 3.807942 4.424661 0.968550 1.533439 0.000000 5.214262 5.268161 4.204306 6.433280 5.340799 5.778657 4.635407 3.236647 3.447244 3.093677 2.902318 1.986147 6.457257 5.836417 3.231094 7.251124 3.900491 3.411245 2.726491 1.756383 2.638144 3.070029 4.589403 3.878986 4.297389 0.000000 4.630732 4.634073 3.549245 5.793548 5.017329 5.512136 4.463130 3.869041 3.578977 2.177306 3.032111 2.258972 6.283936 5.672415 3.063805 7.003456 4.025141 3.664029 3.178587 2.305528 1.645494 2.176303 4.411814 3.879052 3.926927 0.999754 0.000000 6.101728 6.129825 5.018120 7.284391 6.289240 6.704849 5.595865 3.716473 4.352582 3.720256 3.623382 2.659204 7.313047 6.637141 3.929463 8.089604 4.829701 4.301217 3.386525 2.405996 3.119238 3.590871 5.271825 4.553238 5.015773 0.962264 1.575052 0.000000 3.794550 2.706182 3.767259 4.885017 4.480706 5.422442 4.207365 6.488056 3.635966 3.033052 2.857896 3.193176 6.832294 6.690768 1.913787 7.430802 4.320150 4.777916 5.648476 5.129665 2.826237 1.905336 6.211874 6.014433 5.443053 4.222628 3.600703 4.860243 0.000000 4.487764 3.249062 4.584916 5.449529 5.230500 6.198588 5.023596 7.426678 4.460766 3.836129 3.566072 3.957423 7.653713 7.562300 2.594094 8.210885 5.171847 5.688900 6.600200 6.061276 3.574004 2.606623 7.132668 6.965987 6.337255 5.054591 4.431346 5.611854 0.962257 0.000000 2.946474 1.752067 3.180464 3.986353 3.699843 4.657135 3.590524 6.458995 3.493880 2.930766 3.200499 3.624408 6.115041 6.060149 2.368033 6.657010 3.999155 4.540502 5.570528 5.200773 3.043080 2.267597 5.773569 5.692622 4.983545 4.591007 3.941345 5.337127 0.976257 1.557022 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:-1.3281,-1.427,-.1224;-.3776,-2.3794,.2909;-.7102,-.5858,-1.1154;-2.476,-1.9813,-.6179;-1.6691,-.5883,1.0725;-2.467,.0162,.9211;-.8869,-.0212,1.472;.7233,3.8757,.4105;1.0722,.4879,1.9806;1.0115,-.5745,-1.8559;2.7116,.0215,1.6293;2.9929,.6246,.9222;-3.4981,1.1472,.535;-2.9999,1.6286,-.1714;2.7316,-.8664,1.2332;-4.3408,.8754,.1585;.1549,.8562,1.9901;.2127,1.6779,1.4679;.5707,2.962,.1495;1.4169,2.6257,-.2285;1.9795,-.5302,-1.9122;2.2768,-1.2745,-1.3591;-1.7357,2.0666,-1.2695;-.9808,2.5128,-.8459;-1.392,1.1942,-1.5119;2.8078,1.6864,-.746;2.5154,.8868,-1.2701;3.5359,2.086,-1.232;2.3258,-2.4068,.1725;2.7473,-3.2681,.253;1.3661,-2.5499,.2799; 0.5381995 0.4185457 0.3180822 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= 3.85D-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= 730 726 727 728 730 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00355213574 -1013.04606766169 -0.042515525951 -1013.04627868042 -0.000211018735 -1013.04656405817 -0.000285377750 -1013.04658226146 -0.000018203284 -1013.04658358180 -0.000001320346 -1013.04658367471 -0.000000092909 -1013.04658368797 -0.000000013255 -1013.04658368804 -0.000000000077 -1013.04658368812 -0.000000000073 -1013.04658369 10 1.009732376606e+03 -4.592621978285e+03 1.474539451412e+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. PT3160.100S Thu Sep 29 22:41:36 2022 -24.65872 -24.65757 -24.64008 -19.16711 -19.16288 -19.16140 -19.15619 -19.14443 -19.13845 -19.13366 -19.13038 -19.12770 -6.86427 -1.20871 -1.16876 -1.16147 -1.06916 -1.05495 -1.05118 -1.04168 -1.03456 -1.02459 -1.02275 -1.01510 -1.00968 -0.60160 -0.58925 -0.57816 -0.57600 -0.56621 -0.55905 -0.55246 -0.54519 -0.54207 -0.53966 -0.52798 -0.51444 -0.49951 -0.46341 -0.45378 -0.44353 -0.43554 -0.43193 -0.42633 -0.41570 -0.41110 -0.40727 -0.40546 -0.39305 -0.39150 -0.38095 -0.37851 -0.37269 -0.35777 -0.35641 -0.35256 -0.34338 -0.33854 -0.33551 -0.32724 -0.32235 -0.02189 -0.00069 0.00810 0.02665 0.03640 0.04986 0.05579 0.07164 0.08414 0.08632 0.09370 0.09707 0.10834 0.11054 0.12015 0.12916 0.13267 0.13935 0.14816 0.15039 0.15470 0.15861 0.16633 0.16971 0.17737 0.18495 0.18689 0.19278 0.19679 0.20085 0.20292 0.21221 0.21724 0.21923 0.22268 0.22423 0.22730 0.23817 0.23908 0.24406 0.24508 0.25244 0.25718 0.26053 0.26119 0.26654 0.27496 0.27616 0.28258 0.28926 0.29496 0.30119 0.30246 0.31078 0.31591 0.31743 0.32867 0.33630 0.35081 0.36165 0.36490 0.37088 0.37463 0.38431 0.39753 0.40944 0.41555 0.41952 0.42740 0.43108 0.44400 0.45958 0.46616 0.47806 0.48600 0.48773 0.49846 0.50277 0.50837 0.51142 0.51994 0.52258 0.52928 0.53779 0.54314 0.54625 0.56085 0.56769 0.57227 0.57848 0.58947 0.59636 0.60581 0.61344 0.61856 0.62552 0.63435 0.64296 0.65254 0.65878 0.66776 0.67198 0.67843 0.69224 0.70256 0.71583 0.72363 0.72770 0.73921 0.74869 0.75323 0.76457 0.78297 0.79112 0.79865 0.81070 0.81524 0.82485 0.82755 0.82928 0.84076 0.85344 0.85520 0.86152 0.87432 0.87730 0.88809 0.89128 0.90472 0.91588 0.91830 0.92608 0.94023 0.94233 0.95062 0.95592 0.96082 0.97458 0.97863 0.98398 0.99231 0.99568 1.00155 1.00952 1.01911 1.02576 1.02683 1.02854 1.04397 1.04651 1.04857 1.05857 1.06565 1.07033 1.08469 1.08834 1.09691 1.10590 1.10626 1.10881 1.11425 1.12316 1.13039 1.13983 1.14750 1.15396 1.16532 1.17413 1.18248 1.19358 1.20162 1.20614 1.21406 1.22234 1.23149 1.23256 1.25698 1.26232 1.26533 1.26898 1.27402 1.28429 1.29397 1.29956 1.31129 1.31919 1.32586 1.33107 1.34271 1.35202 1.36175 1.36269 1.37782 1.38440 1.39128 1.39595 1.40573 1.40698 1.40943 1.41346 1.42455 1.43725 1.44823 1.45904 1.46190 1.46898 1.48056 1.48608 1.48961 1.49783 1.50376 1.51580 1.53107 1.54624 1.54772 1.55826 1.57902 1.57991 1.59154 1.60322 1.61153 1.62303 1.63656 1.64212 1.65889 1.66430 1.67782 1.67844 1.69829 1.71015 1.71737 1.74514 1.76387 1.78513 1.78849 1.80416 1.82079 1.83916 1.86020 1.88003 1.88641 1.92111 1.94077 1.95747 1.97404 1.99507 2.00744 2.03057 2.04575 2.05661 2.06815 2.08837 2.10512 2.12980 2.14515 2.16101 2.17243 2.19029 2.19840 2.22680 2.23783 2.26389 2.27393 2.28975 2.31866 2.33507 2.35822 2.48131 2.53111 2.61098 2.63567 2.64781 2.67442 2.70050 2.72144 2.72841 2.74814 2.75002 2.76783 2.77868 2.78856 2.80324 2.81291 2.82710 2.85097 2.85365 2.88221 2.90956 2.95672 2.97458 2.99283 3.01859 3.05845 3.10458 3.10975 3.13244 3.15436 3.16426 3.18636 3.20482 3.22466 3.22552 3.23673 3.25820 3.26742 3.29695 3.30616 3.31981 3.32429 3.34048 3.34494 3.34927 3.37045 3.37686 3.38090 3.39802 3.40549 3.41709 3.42024 3.43153 3.43575 3.44670 3.44957 3.45645 3.46102 3.46824 3.49069 3.49855 3.50764 3.51188 3.52254 3.52535 3.53939 3.56104 3.57871 3.58386 3.60521 3.63339 3.66211 3.70595 3.76668 3.77574 3.78826 3.83917 3.84111 3.87684 3.91261 3.94845 3.97928 4.00239 4.01094 4.02410 4.03051 4.06798 4.08759 4.08925 4.10563 4.12060 4.15029 4.17000 4.17475 4.18792 4.19727 4.20458 4.21765 4.24243 4.26738 4.28417 4.30976 4.32325 4.32667 4.34273 4.34705 4.36032 4.36284 4.39366 4.43194 4.60711 4.61777 4.62303 4.62922 4.65478 4.68259 4.68737 4.68861 4.69497 4.70182 4.71296 4.71756 4.74210 4.75063 4.76091 4.77927 4.79188 4.80095 4.81567 4.82679 4.83152 4.84460 4.84731 4.85919 4.86386 4.88391 4.93013 4.96513 4.97265 4.97921 4.99018 5.03273 5.04987 5.05901 5.06465 5.07152 5.08233 5.09215 5.10352 5.12203 5.13440 5.14993 5.15401 5.15690 5.16912 5.19350 5.19998 5.21138 5.22330 5.22941 5.24786 5.25998 5.26516 5.27355 5.27678 5.28470 5.29406 5.29880 5.31140 5.32263 5.32749 5.32993 5.33911 5.35103 5.36610 5.37164 5.38380 5.39299 5.40980 5.42477 5.42942 5.43891 5.45059 5.45538 5.46840 5.48058 5.48668 5.50233 5.50641 5.54054 5.54395 5.54604 5.55812 5.57121 5.58164 5.58507 5.59148 5.59846 5.60277 5.62088 5.62800 5.64487 5.65799 5.68289 5.70358 5.71448 5.72536 5.74688 5.75641 5.75879 5.77819 5.78226 5.79847 5.81591 5.83222 5.85693 5.87652 5.89159 5.93041 6.10260 6.39877 6.48432 6.48810 6.53378 6.53985 6.61653 6.64367 6.65265 6.65911 6.66664 6.68370 6.70813 6.73984 6.75687 6.79357 6.79653 6.86473 6.89916 6.90416 6.91893 6.94535 6.95095 6.96039 6.98162 6.98341 6.98964 7.00559 7.00943 7.01570 7.02756 7.03974 7.05659 7.06877 7.09242 7.10822 7.11973 7.14568 7.15882 7.18670 7.24042 7.33293 7.37727 7.43133 7.45310 7.48711 7.66880 8.02858 8.05629 14.33532 14.34430 14.35849 14.36998 14.37974 14.38148 14.38400 14.39096 14.39733 14.40653 14.41119 14.41568 14.42356 14.42523 14.43034 14.43883 14.44117 14.44965 14.45291 14.46332 14.46438 14.47222 14.48277 14.49097 14.49453 14.51097 14.60372 14.63693 14.65271 14.65772 14.66506 14.67018 14.67557 14.68986 14.69266 14.77563 14.94509 15.01538 15.03014 15.03216 15.04655 15.05541 15.07972 15.08268 15.08889 16.00951 19.34951 19.35282 19.36418 19.37328 19.37996 19.39099 19.43954 19.44576 19.45844 19.47658 19.52080 19.58775 19.60530 19.63078 19.66379 49.98566 50.00008 50.00658 50.01931 50.03986 50.05266 50.06462 50.08363 50.11716 66.99084 67.06357 67.09113 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 1.050073 -0.407670 -0.446655 -0.315726 -1.044193 0.518804 0.678724 0.256766 0.420893 0.316195 -0.615883 0.296758 -0.676720 0.434527 0.322324 0.228073 -0.783839 0.356714 -0.699050 0.434628 -0.638736 0.312969 -0.660711 0.363286 0.295696 -0.760214 0.492535 0.264947 -0.642645 0.276054 0.372074 -0.00000 3.6287 2.4371 -0.8542 4.4538 -69.4202 -66.1899 -93.4534 -2.6521 -4.9389 -2.4987 6.9343 10.1646 -17.0989 -2.6521 -4.9389 -2.4987 -7.4255 22.6619 -12.1839 76.9768 8.6894 -24.5437 -5.1690 -6.1844 12.0523 -9.8300 -1685.6697 -1098.0387 -766.2524 -5.7321 -69.2629 -30.3528 29.2221 -6.1172 -13.7397 -499.6917 -521.9490 -372.7615 -62.9673 -16.0460 35.2505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 29-Sep-2022 0 Single Point 9Agua-BF3 CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0465837 RMSD=2.696e-09 Dipole=0.79963,1.5463072,-0.1998459 Quadrupole=6.3614475,4.257217,-10.6186645,-0.0802191,5.2527276,-5.4954904 PG=C01[X(B1F3H18O9)] 0 -0.3083663273 -1.9143576589 -0.0620455213 0 0.7593649901 -2.1549504471 0.8231358458 0 0.1393415109 -0.9655613423 -1.0493546988 0 -0.7784588067 -3.0455790285 -0.6700061539 0 -1.4168376552 -1.2927797288 0.7332613771 0 -2.2899932766 -1.2360105732 0.2240169596 0 -1.2100858067 -0.3583789559 1.1541302746 0 -1.4166504358 3.6734928944 -0.4604075636 0 -0.0753593947 1.1775862773 1.996348315 0 1.7762507307 -0.0861851501 -1.2939728947 0 1.5850027071 1.6485448307 2.2198057246 0 1.7751060633 2.2412946384 1.4745964019 0 -3.5177966121 -0.8878288758 -0.7047087023 0 -3.0962667743 -0.2786477748 -1.3604326261 0 2.1717968564 0.8831041905 2.0958366606 0 -3.9233960095 -1.6067410451 -1.199069925 0 -0.9883429357 0.9867722533 1.6688884933 0 -1.1488527483 1.6569341156 0.9786983382 0 -1.0040719682 2.804775745 -0.4967342627 0 -0.029910037 2.9504936805 -0.5382122906 0 2.5479697146 0.4722107932 -1.1075970194 0 2.9434482629 0.0625704541 -0.3176005239 0 -1.9005620773 0.6758842507 -2.1698377114 0 -1.66603833 1.496765501 -1.701223745 0 -1.1183916424 0.1131696689 -2.0716030428 0 1.7199647966 2.8768728689 -0.406302422 0 2.0611627177 2.0036553958 -0.7535536866 0 2.2847257392 3.562596485 -0.7761401059 0 2.973425865 -0.7180045184 1.4202454419 0 3.6954302795 -1.2001462736 1.8352009599 0 2.2373473145 -1.3497423562 1.3099093646