Gaussian 16 GINC-CIBELES2-126 LAMSABHI Optimization 9-agua-BF3/ CONF46 gas EM64L-G16RevC.01 13-Mar-2024 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1384,-1.1956,1.1876;.0508,-.7817,-.1373;-1.2009,-2.1295,1.2427;1.0532,-1.8237,1.6435;-.6108,-.2215,2.8963;-2.8422,.5214,.202;2.5127,.0852,-2.8867;-1.71,1.9936,-.64;2.4773,.8911,1.2653;-1.7536,.9917,1.1779;1.0564,1.1718,1.776;2.2359,-.373,-1.4309;1.5064,1.6854,-1.5107;1.4794,2.2549,-.0522;-3.5937,-1.6651,-1.0407;-2.311,-1.6331,-.1734;-1.5382,-.5204,-2.1288;-.0335,-.2617,-2.3602;-.127,2.503,-1.1197;-1.0949,1.4789,-2.0386;2.4096,-1.2523,.6984;3.8952,-1.2265,.2757;-.4338,-.0039,1.9763;-2.4413,1.3266,.5668;1.8653,1.6145,1.4612;1.844,.0966,-2.1962;1.2078,2.4621,-.9866;-2.8252,-1.1292,-.8254;-.9143,.0153,-2.6497;-1.1551,2.2929,-1.442;3.0627,-.7593,.1652; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6121526/Gau-125720.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6121526/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF46 #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 9-agua-BF3/ CONF46 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 R34 R35 1 1 1 1 3 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 16 21 23 24 28 26 24 30 25 23 24 23 25 26 31 26 27 25 27 28 28 28 29 26 29 27 30 29 30 31 31 1.4009 1.4157 1.4221 1.4592 1.8665 1.7491 0.9618 0.9707 1.9442 0.9612 1.5609 1.0201 0.9676 1.8359 0.979 1.9087 0.9743 0.9797 1.8387 1.763 0.9834 1.688 0.9949 0.9614 0.9713 1.9303 0.9734 1.9184 0.9677 1.342 1.0978 1.5963 1.011 0.9767 0.961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 3 3 4 1 1 24 23 23 26 3 28 26 27 1 1 1 5 5 10 6 6 8 9 9 11 7 7 7 12 12 13 13 13 14 6 6 6 15 15 16 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 3 4 6 10 11 12 16 17 18 19 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 16 21 28 24 25 31 28 29 29 30 5 10 11 10 11 11 8 10 10 11 14 14 12 13 18 13 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 109.4514 108.6914 107.2924 108.9706 111.4587 110.9189 103.9734 109.4076 154.0571 164.134 164.1388 163.4823 164.1645 164.2016 149.6523 162.7067 111.6792 110.6921 106.7558 113.9751 112.5469 100.4663 104.9129 103.9452 107.4403 104.5265 104.2816 105.7993 106.0917 115.0411 128.1115 101.8196 111.6326 90.8096 104.6618 105.8573 111.7836 125.7764 95.1896 95.4462 106.5138 123.8889 105.3038 105.4157 103.1377 104.5329 109.5597 105.0783 105.763 106.2156 126.2669 105.7346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 24 26 25 29 4 24 26 25 29 4 8 13 14 20 21 8 13 14 20 21 30 27 27 30 31 30 27 27 30 31 2 1 2 1 8 2 1 2 1 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.3108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.7836 169.8805 166.1232 168.9752 178.3168 181.2863 182.5589 179.822 175.3847 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 28 28 24 24 24 6 6 10 10 24 24 24 23 23 25 25 25 23 23 31 31 31 26 26 9 9 11 11 7 7 12 12 18 18 3 3 3 29 29 29 28 28 29 29 29 26 26 30 30 27 27 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 6 6 6 6 6 24 24 24 24 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 25 25 25 25 26 26 26 26 26 26 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 29 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 16 31 31 24 24 28 28 28 30 30 30 30 23 23 23 24 24 23 23 23 25 25 26 26 26 31 31 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 26 26 26 29 29 27 27 30 30 30 30 30 30 16 16 16 21 21 21 5 10 11 5 10 11 5 10 11 28 12 22 8 10 15 16 17 19 20 19 20 1 5 11 6 8 1 5 10 9 14 7 13 18 21 22 13 19 13 19 14 19 14 19 14 19 6 15 17 6 15 16 18 20 7 12 13 17 20 13 14 8 20 8 19 8 19 -29.5317 -148.2688 88.9934 23.5882 142.7998 -94.1389 177.6988 49.5598 -58.8925 57.889 -70.25 -178.7023 -63.725 168.1359 59.6837 -39.8232 -30.4496 -169.4421 48.2866 -64.4011 -171.5864 73.7526 -32.2025 -129.2679 -18.5581 -20.6262 90.0836 -1.272 -128.1519 111.2577 33.5113 -77.3404 17.9957 140.8643 -97.5274 -45.1195 64.6451 98.9443 -21.7489 -117.4029 119.2192 -116.4724 16.7589 127.6038 -91.6167 19.2282 -117.6084 127.3106 -3.0968 -118.1778 108.5626 -6.5184 -19.0103 -148.7435 78.0929 -4.3971 136.0914 -101.3061 102.9657 -6.4036 -73.8113 152.5538 49.4935 -159.0632 -50.6995 -6.4345 -119.8177 118.6749 5.8978 9.5288 122.083 -98.5946 13.9596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1137.3382688864 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= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00134 0.00251 0.00419 0.00621 0.00676 0.00747 0.01029 0.01196 0.01263 0.01281 0.01412 0.01748 0.01912 0.02289 0.02431 0.02568 0.02877 0.03083 0.03250 0.03497 0.03932 0.04251 0.04408 0.04814 0.04928 0.05111 0.05472 0.05494 0.05641 0.05900 0.05959 0.06068 0.06227 0.06326 0.06553 0.06752 0.07012 0.07124 0.07411 0.07575 0.07868 0.08176 0.08211 0.08538 0.08802 0.09251 0.09450 0.09802 0.10411 0.10511 0.10959 0.11955 0.12653 0.13049 0.13357 0.13918 0.14197 0.15547 0.16483 0.17132 0.17920 0.18413 0.19044 0.21975 0.30615 0.35070 0.39828 0.40187 0.40760 0.41878 0.44125 0.45201 0.48375 0.48635 0.49476 0.50176 0.51011 0.51242 0.51486 0.52026 0.54036 0.54718 0.55103 0.55185 0.55270 0.58295 -2.78292410e-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 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.65848 2.69040 2.69191 2.75321 3.36370 3.33626 1.81877 1.84014 3.69954 1.81859 2.91456 1.93844 1.83308 3.45525 1.85383 3.59248 1.84355 1.85248 3.49911 3.59843 1.84346 3.25578 1.87368 1.81836 1.84676 3.65351 1.84227 3.68733 1.84264 2.76115 1.98448 2.92085 1.93991 1.84828 1.81826 1.89996 1.89682 1.87511 1.89517 1.94790 1.94774 1.89437 1.87022 2.70933 2.90352 2.90583 2.94783 2.80240 2.81564 2.77468 2.98092 1.94694 1.86108 1.83880 2.02751 2.00364 1.76681 1.81852 1.81857 1.92239 1.81569 1.81372 1.90160 1.85620 2.12101 2.09250 1.76752 1.99255 1.60935 1.81146 1.82159 1.93657 2.18542 1.67161 1.62990 1.86388 2.16215 1.88061 1.85447 1.82319 1.81775 1.90164 1.81876 1.82224 1.90358 2.22408 1.86013 3.01485 2.79718 2.94147 2.96215 2.90579 3.01242 3.24126 3.24616 3.09363 2.97352 -0.44362 -2.50590 1.62310 0.37871 2.44297 -1.68593 -3.12870 0.92405 -0.94392 1.07296 -1.15747 -3.02544 -1.05111 3.00165 1.13367 -0.70704 -0.51529 -3.07309 1.00065 -1.01509 -3.08810 1.18331 -0.70579 -2.25791 -0.35885 -0.34872 1.55034 -0.27299 -2.45508 1.64587 0.79000 -1.15143 0.35396 2.50296 -1.58204 -0.78504 1.14118 1.83676 -0.39528 -2.09897 2.20440 -1.80736 0.19836 2.08109 -1.69278 0.18995 -2.13762 2.18896 -0.06681 -2.02342 1.92454 -0.03206 -0.33934 -2.59936 1.32632 -0.39785 1.99945 -2.09377 2.15988 0.24414 -1.73778 2.31369 0.50907 -2.52140 -0.60183 0.16846 -1.77231 1.82056 -0.11439 0.15130 2.10420 -1.76298 0.18992 -0.00000 0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00004 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00003 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 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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3.59764 1.84352 3.25590 1.87365 1.81837 1.84680 3.65366 1.84228 3.68761 1.84267 2.76072 1.98469 2.92056 1.94000 1.84828 1.81827 1.89996 1.89687 1.87512 1.89521 1.94781 1.94772 1.89487 1.87011 2.70939 2.90380 2.90594 2.94758 2.80210 2.81558 2.77456 2.98111 1.94681 1.86083 1.83893 2.02773 2.00397 1.76645 1.81824 1.81847 1.92268 1.81565 1.81400 1.90159 1.85613 2.12084 2.09266 1.76736 1.99292 1.60918 1.81138 1.82127 1.93646 2.18593 1.67148 1.63014 1.86389 2.16157 1.88063 1.85448 1.82260 1.81843 1.90146 1.81885 1.82202 1.90317 2.22434 1.86007 3.01484 2.79836 2.94130 2.96243 2.90579 3.01240 3.24103 3.24667 3.09345 2.97381 -0.44377 -2.50613 1.62292 0.37915 2.44347 -1.68553 -3.12862 0.92412 -0.94341 1.07308 -1.15736 -3.02489 -1.05097 3.00177 1.13424 -0.70482 -0.51605 -3.07362 1.00037 -1.01555 -3.08706 1.18421 -0.70493 -2.25807 -0.35928 -0.34903 1.54976 -0.27302 -2.45491 1.64576 0.79023 -1.15095 0.35342 2.50257 -1.58222 -0.78529 1.14121 1.83420 -0.39754 -2.10106 2.20655 -1.80556 0.19930 2.08153 -1.69185 0.19038 -2.13720 2.18941 -0.06680 -2.02337 1.92495 -0.03162 -0.34149 -2.60202 1.32438 -0.40044 1.99737 -2.09630 2.16257 0.24631 -1.74094 2.31007 0.50565 -2.51759 -0.59839 0.16937 -1.77111 1.81885 -0.11603 0.15132 2.10403 -1.76304 0.18967 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.001746 0.000490 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.271732e-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 R34 R35 1 1 1 1 3 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 16 21 23 24 28 26 24 30 25 23 24 23 25 26 31 26 27 25 27 28 28 28 29 26 29 27 30 29 30 31 31 1.4068 1.4237 1.4245 1.4569 1.78 1.7655 0.9625 0.9738 1.9577 0.9624 1.5423 1.0258 0.97 1.8284 0.981 1.9011 0.9756 0.9803 1.8516 1.9042 0.9755 1.7229 0.9915 0.9622 0.9773 1.9334 0.9749 1.9513 0.9751 1.4611 1.0501 1.5456 1.0266 0.9781 0.9622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 3 3 4 1 1 24 23 23 26 3 28 26 27 1 1 1 5 5 10 6 6 8 9 9 11 7 7 7 12 12 13 13 13 14 6 6 6 15 15 16 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 3 4 6 10 11 12 16 17 18 19 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 16 21 28 24 25 31 28 29 29 30 5 10 11 10 11 11 8 10 10 11 14 14 12 13 18 13 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 108.8594 108.6799 107.4357 108.5853 111.6065 111.597 108.5392 107.1558 155.2329 166.3595 166.4917 168.8981 160.5655 161.3245 158.9772 170.7943 111.5515 106.6318 105.3552 116.1676 114.7999 101.2309 104.1937 104.1961 110.1449 104.0314 103.9186 108.9537 106.3521 121.5249 119.8915 101.2715 114.1648 92.209 103.7891 104.3692 110.9572 125.2156 95.776 93.3865 106.7925 123.8823 107.7508 106.253 104.4609 104.1496 108.9559 104.2072 104.4065 109.0671 127.4303 106.5774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 A54 A55 A56 A57 A58 A59 A60 A61 24 26 25 29 4 24 26 25 29 8 13 14 20 21 8 13 14 20 30 27 27 30 31 30 27 27 30 2 1 2 1 8 2 1 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 172.7381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 160.2666 168.5338 169.7189 166.4897 172.5992 185.7106 185.9912 177.2518 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 28 28 24 24 24 6 6 10 10 24 24 24 23 23 25 25 25 23 23 31 31 31 26 26 9 9 11 11 7 7 12 12 18 18 3 3 3 29 29 29 28 28 29 29 29 26 26 30 30 27 27 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 6 6 6 6 6 24 24 24 24 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 25 25 25 25 26 26 26 26 26 26 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 16 31 31 24 24 28 28 28 30 30 30 30 23 23 23 24 24 23 23 23 25 25 26 26 26 31 31 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 26 26 26 29 29 27 27 30 30 30 30 30 16 16 16 21 21 21 5 10 11 5 10 11 5 10 11 28 12 22 8 10 15 16 17 19 20 19 20 1 5 11 6 8 1 5 10 9 14 7 13 18 21 22 13 19 13 19 14 19 14 19 14 19 6 15 17 6 15 16 18 20 7 12 13 17 20 13 14 8 20 8 19 8 -25.4178 -143.5775 92.997 21.6986 139.9721 -96.5968 -179.2615 52.9443 -54.0827 61.4762 -66.3181 -173.345 -60.224 171.9817 64.9548 -40.5106 -29.5237 -176.0754 57.3332 -58.1604 -176.935 67.7989 -40.4385 -129.3685 -20.5606 -19.98 88.8279 -15.641 -140.666 94.3014 45.2636 -65.972 20.2804 143.409 -90.6441 -44.9793 65.3845 105.2388 -22.6481 -120.2622 126.3029 -103.5541 11.365 119.2375 -96.9893 10.8832 -122.4767 125.4181 -3.8281 -115.9333 110.2683 -1.837 -19.4426 -148.9322 75.9927 -22.7949 114.5599 -119.964 123.7521 13.9883 -99.5675 132.5646 29.1676 -144.4657 -34.4822 9.6522 -101.546 104.3104 -6.5539 8.6686 120.5615 -101.0112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0371151251 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1384,-1.1956,1.1876;.0508,-.7818,-.1373;-1.2009,-2.1295,1.2427;1.0532,-1.8237,1.6435;-.6108,-.2215,2.8962;-2.8422,.5214,.202;2.5127,.0852,-2.8867;-1.71,1.9936,-.64;2.4773,.8911,1.2653;-1.7536,.9917,1.1779;1.0564,1.1718,1.776;2.2359,-.373,-1.4309;1.5064,1.6854,-1.5107;1.4794,2.2549,-.0522;-3.5937,-1.6651,-1.0407;-2.311,-1.6331,-.1734;-1.5382,-.5204,-2.1288;-.0335,-.2617,-2.3602;-.127,2.503,-1.1197;-1.0949,1.4789,-2.0386;2.4096,-1.2523,.6984;3.8953,-1.2264,.2757;-.4338,-.0039,1.9763;-2.4413,1.3266,.5668;1.8653,1.6145,1.4612;1.8441,.0966,-2.1962;1.2078,2.4621,-.9865;-2.8252,-1.1292,-.8254;-.9143,.0153,-2.6497;-1.1551,2.2929,-1.442;3.0627,-.7593,.1652; 0.000000 1.400924 0.000000 1.415669 2.299473 0.000000 1.422116 2.293891 2.309865 0.000000 2.022702 3.155026 2.592882 2.627793 0.000000 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AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1731,-1.7872,.035;-.0229,-.54,-.5983;-1.372,-2.3981,-.4301;.928,-2.6167,-.3242;-.307,-2.3662,1.9652;-2.7074,.1687,.8876;2.1777,1.9748,-2.3982;-1.5173,1.7499,1.2706;2.6351,-.3019,1.0535;-1.5137,-.2878,1.7511;1.3553,-.5493,1.8612;2.0318,.7014,-1.5175;1.6372,2.3354,.0607;1.7004,1.6207,1.4322;-3.8244,-.4585,-1.4124;-2.4847,-1.1195,-.9736;-1.7543,1.0948,-1.6127;-.2959,1.6155,-1.8005;-.0576,2.5551,.9953;-1.1976,2.4051,-.1756;2.2363,-1.5503,-.8417;3.7046,-1.2051,-1.2218;-.2162,-1.5454,1.471;-2.188,.4203,1.6719;2.155,.0089,1.837;1.652,1.5883,-1.6907;1.4005,2.4605,.9988;-2.9745,-.2742,-1.0006;-1.2128,1.905,-1.6381;-1.0947,2.5751,.8315;2.8849,-.8202,-.8966; 0.5044947 0.5033647 0.3734556 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= 1.43D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 5.73491673e-01 -5.05119714e-01 -1.18594393e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 -0.001374806 0.001938687 0.004053111 0.001324990 0.000432908 -0.002764055 -0.002120716 -0.000349218 -0.001861567 0.002701849 -0.001683745 0.000740150 -0.000106656 -0.000792509 0.000487336 -0.001089507 -0.001052180 -0.001887601 -0.000036902 -0.000706736 -0.002160175 0.001563683 0.000629935 -0.000807907 0.001413417 -0.000089592 -0.001132669 -0.000072240 -0.001666939 0.000465505 -0.001019036 -0.002083100 0.000695598 0.001275336 0.001085115 0.001293332 -0.000633957 0.001630202 0.001327986 0.000354529 0.000610107 -0.000391922 -0.000925123 -0.000584142 -0.000205005 0.002077629 -0.003376631 0.002633280 -0.000325880 -0.000006935 -0.000396503 0.004306354 0.000039860 -0.001611084 -0.002693520 -0.007294215 -0.008338982 0.000806563 -0.002801641 0.000444991 -0.001994626 -0.002432022 0.000082379 0.001844625 -0.000052206 -0.000311645 0.000481543 0.002606037 0.000785593 0.000246194 0.002444128 0.001376752 -0.000374178 0.001810360 0.000279921 0.002451801 -0.001337635 0.001023552 0.005681648 0.003254476 0.003843988 -0.000894414 0.001675492 -0.000951418 -0.007075707 0.000567770 -0.002008297 -0.005017489 0.007362096 0.004362598 -0.000775400 0.000222275 0.000932758 0.008338982 0.002386672 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99707213774 -1012.99707392435 -0.000001786609 -1012.99707391567 0.000000008676 -1012.99707395244 -0.000000036773 -1012.99707395300 -0.000000000551 -1012.99707395306 -0.000000000067 -1012.99707395305 0.000000000009 -1012.99707395 7 1.009876340661e+03 -4.664418548047e+03 1.510460632233e+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) PT36006.700S Wed Mar 13 09:16:17 2024 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.754411 -0.388617 -0.333829 -0.348023 0.291269 0.310040 0.312108 0.455363 0.293443 0.340929 0.333330 0.376655 0.352362 0.420951 0.315722 0.287785 0.352028 0.344189 0.452524 0.401655 0.288440 0.311175 -0.780331 -0.607746 -0.607967 -0.692237 -0.669779 -0.669453 -0.599797 -0.636752 -0.659850 -0.00000 -24.64806 -24.64740 -24.64285 -19.17649 -19.16246 -19.16020 -19.15850 -19.13775 -19.13768 -19.13437 -19.13251 -19.12208 -6.85899 -1.20305 -1.15977 -1.15746 -1.08518 -1.05387 -1.04903 -1.04366 -1.03097 -1.02800 -1.02323 -1.01500 -1.00600 -0.58555 -0.58279 -0.57641 -0.57450 -0.57130 -0.56726 -0.55230 -0.54898 -0.54010 -0.53624 -0.52703 -0.50730 -0.50056 -0.45710 -0.44901 -0.44134 -0.43254 -0.42824 -0.42337 -0.41564 -0.41473 -0.41161 -0.40463 -0.39631 -0.38769 -0.38427 -0.37553 -0.36601 -0.35616 -0.35473 -0.35246 -0.33659 -0.33463 -0.33441 -0.32950 -0.31669 -0.02133 -0.00464 0.00710 0.02295 0.04019 0.05929 0.07027 0.07427 0.07793 0.08890 0.10043 0.10705 0.11465 0.13105 0.13183 0.13312 0.13697 0.14163 0.15148 0.15464 0.16119 0.16704 0.17372 0.18373 0.18513 0.18786 0.18914 0.19961 0.20205 0.20527 0.21066 0.21199 0.22092 0.22455 0.22698 0.23187 0.23931 0.24263 0.25017 0.25446 0.25644 0.25920 0.26712 0.26750 0.27249 0.27861 0.28297 0.29103 0.29760 0.30291 0.30825 0.31051 0.32784 0.33151 0.33431 0.34268 0.34960 0.35449 0.36762 0.37418 0.39164 0.40628 0.41938 0.42525 0.43420 0.44057 0.45268 0.46096 0.47694 0.48655 0.48974 0.50476 0.51346 0.51755 0.52317 0.53446 0.54229 0.54875 0.55785 0.56445 0.56897 0.57387 0.57689 0.58109 0.58964 0.60545 0.61379 0.61607 0.62191 0.63335 0.64610 0.65636 0.66822 0.67659 0.70964 0.78341 0.92098 0.93773 0.95241 0.96207 0.96508 0.97052 0.97952 0.98755 0.99179 0.99814 1.00634 1.00896 1.02295 1.02567 1.03167 1.04146 1.04379 1.04677 1.05491 1.06605 1.06667 1.08217 1.09248 1.11025 1.12701 1.13408 1.13786 1.16503 1.20509 1.23114 1.23515 1.24902 1.26927 1.27601 1.28885 1.29264 1.30229 1.30936 1.31513 1.32822 1.33588 1.36348 1.37076 1.37832 1.38826 1.39762 1.39872 1.40267 1.41149 1.42136 1.42874 1.43730 1.45756 1.48799 1.49375 1.49803 1.51215 1.52630 1.53520 1.54015 1.56103 1.56411 1.57114 1.58852 1.60221 1.61246 1.62404 1.63416 1.64712 1.66217 1.67182 1.68968 1.70519 1.70947 1.72393 1.73239 1.73372 1.75280 1.77260 1.78217 1.79583 1.82444 1.83676 1.84197 1.87089 1.90206 1.97411 2.01514 2.01926 2.02801 2.05253 2.12322 2.15210 2.16909 2.17437 2.18640 2.21689 2.22933 2.26488 2.26787 2.27730 2.29656 2.32028 2.36978 2.37444 2.39231 2.40209 2.43376 2.44984 2.46204 2.48253 2.49267 2.52352 2.62630 2.63874 2.64680 2.67191 2.67380 2.69474 2.70326 2.72030 2.76113 2.76654 2.80047 2.81709 2.84476 2.85570 2.97587 3.04668 3.05720 3.07401 3.08608 3.10228 3.11134 3.11746 3.12036 3.12516 3.13023 3.13935 3.14501 3.14866 3.15841 3.16272 3.19725 3.22740 3.28241 3.29690 3.30472 3.30760 3.32708 3.33392 3.33955 3.35916 3.36234 3.50044 3.51049 3.65471 3.67349 3.67991 3.68887 3.70753 3.73286 3.75361 3.78039 3.80681 3.81689 3.83024 3.83711 3.85732 3.86282 3.87817 3.88599 3.89171 3.89836 3.90917 3.91813 3.92674 3.93055 3.93468 3.94371 3.96423 3.97321 4.09564 4.22856 4.24251 4.36681 4.65176 4.68882 4.97351 4.97931 4.98414 4.99542 5.00056 5.00645 5.05841 5.13665 5.22756 5.31218 5.37534 5.38817 5.40728 5.41241 5.45214 5.48846 5.49391 5.55715 5.63702 5.63969 5.64810 5.65688 5.67277 5.70907 5.71465 5.74815 5.76299 6.34132 6.36323 6.40565 6.43802 6.46773 6.49954 6.58004 6.66033 6.68754 14.57179 49.88141 49.88961 49.89097 49.89729 49.92524 49.93437 49.93748 49.95372 49.97174 66.83491 66.84652 66.87753 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.730227 -0.368126 -0.352512 -0.343833 0.288444 0.320243 0.306110 0.464148 0.313825 0.352685 0.337750 0.401567 0.322521 0.408709 0.315089 0.295032 0.349570 0.356759 0.482534 0.429694 0.294018 0.314619 -0.737887 -0.627719 -0.636197 -0.725065 -0.663661 -0.683323 -0.606744 -0.661353 -0.677125 -0.00000 3.91732372e-01 -4.96070624e-01 -1.36058339e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9957 -1.2609 -3.4583 3.8132 -62.9809 -90.8855 -80.4288 1.7833 -7.8272 -7.5195 15.1175 -12.7871 -2.3304 1.7833 -7.8272 -7.5195 1.5979 -19.7343 -29.2460 14.0931 -28.5986 -73.2866 8.9366 -16.8483 0.5863 -11.7790 -1146.1676 -1611.9543 -795.1823 -19.0696 -18.0607 11.2897 -83.8475 -56.2593 -33.0579 -499.3372 -374.9891 -353.9170 8.2237 -60.3511 44.3632 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.997074 2.74E-9 2.442E-5 12.6296254,-11.5388489,-1.0907765,-1.0653922,-4.1545684,3.3786189 C01 [X(B1F3H18O9)] 0.5906482 -1.2701937 -0.5370942 0.000020929 0.000014061 0.000001802 -0.000000762 -0.000005401 0.000002386 -0.000010710 -0.000010636 -0.000021235 0.000004926 -0.000003031 -0.000005233 -0.000007119 -0.000010446 0.000003090 0.000007089 -0.000006786 -0.000007867 -0.000011295 0.000010461 -0.000012798 0.000000161 -0.000000874 0.000006560 0.000000273 0.000000304 0.000000986 0.000026111 -0.000009236 0.000011522 -0.000025547 -0.000013565 0.000011938 -0.000099202 0.000006395 0.000081369 -0.000001979 -0.000014613 -0.000008475 -0.000010639 0.000006789 -0.000015779 0.000007652 -0.000007794 -0.000017971 -0.000035244 -0.000014362 0.000047101 0.000003237 0.000027042 0.000017613 0.000018257 -0.000056316 -0.000042888 0.000057723 0.000004116 -0.000001887 0.000000980 -0.000057498 -0.000027070 -0.000021222 -0.000004599 -0.000004814 0.000002234 0.000001938 0.000006387 0.000007047 0.000022301 -0.000020059 -0.000007110 0.000010798 0.000002737 0.000015358 -0.000003765 0.000007771 0.000065199 0.000014877 -0.000001194 -0.000014388 0.000014497 0.000019485 0.000007816 0.000006456 -0.000010254 -0.000016526 0.000046924 -0.000000949 -0.000036901 0.000027081 0.000012524 0.000053651 0.000004883 -0.000034795 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1553,-1.1864,1.2424;.0796,-.757,-.0765;-1.2692,-2.073,1.2462;.9912,-1.8959,1.7022;-.5689,-.2267,2.9707;-2.7984,.4975,.1682;2.5075,-.0551,-2.9084;-1.6864,1.997,-.5925;2.4639,.8775,1.1455;-1.7423,.928,1.2068;1.0805,1.1409,1.7524;2.2405,-.3259,-1.4005;1.6087,1.8876,-1.5349;1.473,2.3767,-.0727;-3.5608,-1.6989,-1.0668;-2.2968,-1.6968,-.1577;-1.4924,-.5377,-2.121;-.0252,-.1503,-2.4822;-.2066,2.5193,-1.2186;-1.1608,1.4555,-2.0254;2.3556,-1.3819,.7066;3.8619,-1.252,.3411;-.4109,-.0002,2.0487;-2.4015,1.2879,.5757;1.8719,1.5984,1.4118;1.8854,.1235,-2.1961;1.2356,2.6167,-1.0049;-2.7819,-1.1843,-.8337;-.9576,.0652,-2.6695;-1.2083,2.3023,-1.4471;3.0012,-.8438,.2063; Gaussian 16 GINC-CIBELES2-126 LAMSABHI Optimization 9-agua-BF3/ CONF46 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1553,-1.1864,1.2424;.0796,-.757,-.0765;-1.2692,-2.073,1.2462;.9912,-1.8959,1.7022;-.5689,-.2267,2.9707;-2.7984,.4975,.1682;2.5075,-.0551,-2.9084;-1.6864,1.997,-.5925;2.4639,.8775,1.1455;-1.7423,.928,1.2068;1.0805,1.1409,1.7524;2.2405,-.3259,-1.4005;1.6087,1.8876,-1.5349;1.473,2.3767,-.0727;-3.5608,-1.6989,-1.0668;-2.2968,-1.6968,-.1577;-1.4924,-.5377,-2.121;-.0252,-.1503,-2.4822;-.2066,2.5193,-1.2186;-1.1608,1.4555,-2.0254;2.3556,-1.3819,.7066;3.8619,-1.252,.3411;-.4109,-.0002,2.0487;-2.4015,1.2879,.5757;1.8719,1.5984,1.4118;1.8854,.1235,-2.1961;1.2356,2.6167,-1.0049;-2.7819,-1.1843,-.8337;-.9576,.0652,-2.6695;-1.2083,2.3023,-1.4471;3.0012,-.8438,.2063; Optimization 9-agua-BF3/ CONF46 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF46/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 R34 R35 1 1 1 1 3 4 5 6 6 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 16 21 23 24 28 26 24 30 25 23 24 23 25 26 31 26 27 25 27 28 28 28 29 26 29 27 30 29 30 31 31 1.4068 1.4237 1.4245 1.4569 1.78 1.7655 0.9625 0.9738 1.9577 0.9624 1.5423 1.0258 0.97 1.8284 0.981 1.9011 0.9756 0.9803 1.8516 1.9042 0.9755 1.7229 0.9915 0.9622 0.9773 1.9334 0.9749 1.9513 0.9751 1.4611 1.0501 1.5456 1.0266 0.9781 0.9622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 3 3 4 1 1 24 23 23 26 3 28 26 27 1 1 1 5 5 10 6 6 8 9 9 11 7 7 7 12 12 13 13 13 14 6 6 6 15 15 16 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 3 4 6 10 11 12 16 17 18 19 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 16 21 28 24 25 31 28 29 29 30 5 10 11 10 11 11 8 10 10 11 14 14 12 13 18 13 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 108.8594 108.6799 107.4357 108.5853 111.6065 111.597 108.5392 107.1558 155.2329 166.3595 166.4917 168.8981 160.5655 161.3245 158.9772 170.7943 111.5515 106.6318 105.3552 116.1676 114.7999 101.2309 104.1937 104.1961 110.1449 104.0314 103.9186 108.9537 106.3521 121.5249 119.8915 101.2715 114.1648 92.209 103.7891 104.3692 110.9572 125.2156 95.776 93.3865 106.7925 123.8823 107.7508 106.253 104.4609 104.1496 108.9559 104.2072 104.4065 109.0671 127.4303 106.5774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 24 26 25 29 4 24 26 25 29 4 8 13 14 20 21 8 13 14 20 21 30 27 27 30 31 30 27 27 30 31 2 1 2 1 8 2 1 2 1 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.7381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 160.2666 168.5338 169.7189 166.4897 172.5992 185.7106 185.9912 177.2518 170.3701 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 28 28 24 24 24 6 6 10 10 24 24 24 23 23 25 25 25 23 23 31 31 31 26 26 9 9 11 11 7 7 12 12 18 18 3 3 3 29 29 29 28 28 29 29 29 26 26 30 30 27 27 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 4 6 6 6 6 6 24 24 24 24 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 25 25 25 25 26 26 26 26 26 26 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 19 29 29 29 29 3 3 3 4 4 4 23 23 23 23 23 23 23 23 23 16 31 31 24 24 28 28 28 30 30 30 30 23 23 23 24 24 23 23 23 25 25 26 26 26 31 31 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 29 29 26 26 26 29 29 27 27 30 30 30 30 30 30 16 16 16 21 21 21 5 10 11 5 10 11 5 10 11 28 12 22 8 10 15 16 17 19 20 19 20 1 5 11 6 8 1 5 10 9 14 7 13 18 21 22 13 19 13 19 14 19 14 19 14 19 6 15 17 6 15 16 18 20 7 12 13 17 20 13 14 8 20 8 19 8 19 -25.4178 -143.5775 92.997 21.6986 139.9721 -96.5968 -179.2615 52.9443 -54.0827 61.4762 -66.3181 -173.345 -60.224 171.9817 64.9548 -40.5106 -29.5237 -176.0754 57.3332 -58.1604 -176.935 67.7989 -40.4385 -129.3685 -20.5606 -19.98 88.8279 -15.641 -140.666 94.3014 45.2636 -65.972 20.2804 143.409 -90.6441 -44.9793 65.3845 105.2388 -22.6481 -120.2622 126.3029 -103.5541 11.365 119.2375 -96.9893 10.8832 -122.4767 125.4181 -3.8281 -115.9333 110.2683 -1.837 -19.4426 -148.9322 75.9927 -22.7949 114.5599 -119.964 123.7521 13.9883 -99.5675 132.5646 29.1676 -144.4657 -34.4822 9.6522 -101.546 104.3104 -6.5539 8.6686 120.5615 -101.0112 10.8817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00023 0.00026 0.00030 0.00036 0.00053 0.00092 0.00108 0.00278 0.00316 0.00349 0.00384 0.00477 0.00494 0.00533 0.00572 0.00593 0.00654 0.00742 0.00766 0.00803 0.00821 0.00872 0.01013 0.01031 0.01110 0.01208 0.01233 0.01293 0.01390 0.01548 0.01561 0.01620 0.01705 0.01750 0.01821 0.01924 0.01951 0.02108 0.02242 0.02470 0.02615 0.02789 0.02826 0.03065 0.03192 0.03539 0.03841 0.03992 0.04027 0.04415 0.04816 0.05254 0.05519 0.06100 0.06375 0.06564 0.06809 0.07365 0.07708 0.08430 0.08944 0.11170 0.13232 0.15210 0.22496 0.24562 0.26309 0.28011 0.30390 0.31025 0.37672 0.39791 0.43065 0.44666 0.44838 0.46535 0.46957 0.47241 0.47650 0.48311 0.48388 0.50020 0.53675 0.53908 0.53985 0.54042 Angle between quadratic step and forces= 79.33 degrees. 1 2 3 0.00195708 0.00002743 0.00000002 0.00004749 0.00001068 0.00001068 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 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.65848 2.69040 2.69191 2.75321 3.36370 3.33626 1.81877 1.84014 3.69954 1.81859 2.91456 1.93844 1.83308 3.45525 1.85383 3.59248 1.84355 1.85248 3.49911 3.59843 1.84346 3.25578 1.87368 1.81836 1.84676 3.65351 1.84227 3.68733 1.84264 2.76115 1.98448 2.92085 1.93991 1.84828 1.81826 1.89996 1.89682 1.87511 1.89517 1.94790 1.94774 1.89437 1.87022 2.70933 2.90352 2.90583 2.94783 2.80240 2.81564 2.77468 2.98092 1.94694 1.86108 1.83880 2.02751 2.00364 1.76681 1.81852 1.81857 1.92239 1.81569 1.81372 1.90160 1.85620 2.12101 2.09250 1.76752 1.99255 1.60935 1.81146 1.82159 1.93657 2.18542 1.67161 1.62990 1.86388 2.16215 1.88061 1.85447 1.82319 1.81775 1.90164 1.81876 1.82224 1.90358 2.22408 1.86013 3.01485 2.79718 2.94147 2.96215 2.90579 3.01242 3.24126 3.24616 3.09363 2.97352 -0.44362 -2.50590 1.62310 0.37871 2.44297 -1.68593 -3.12870 0.92405 -0.94392 1.07296 -1.15747 -3.02544 -1.05111 3.00165 1.13367 -0.70704 -0.51529 -3.07309 1.00065 -1.01509 -3.08810 1.18331 -0.70579 -2.25791 -0.35885 -0.34872 1.55034 -0.27299 -2.45508 1.64587 0.79000 -1.15143 0.35396 2.50296 -1.58204 -0.78504 1.14118 1.83676 -0.39528 -2.09897 2.20440 -1.80736 0.19836 2.08109 -1.69278 0.18995 -2.13762 2.18896 -0.06681 -2.02342 1.92454 -0.03206 -0.33934 -2.59936 1.32632 -0.39785 1.99945 -2.09377 2.15988 0.24414 -1.73778 2.31369 0.50907 -2.52140 -0.60183 0.16846 -1.77231 1.82056 -0.11439 0.15130 2.10420 -1.76298 0.18992 -0.00000 0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00004 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00003 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 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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1.84828 1.81824 1.90005 1.89691 1.87509 1.89512 1.94778 1.94774 1.89592 1.87048 2.70897 2.90431 2.90593 2.94685 2.80176 2.81679 2.77346 2.98148 1.94682 1.86180 1.83977 2.02686 2.00400 1.76563 1.81855 1.81849 1.92247 1.81565 1.81433 1.90195 1.85605 2.12043 2.09403 1.76664 1.98949 1.61203 1.81133 1.82066 1.93655 2.18769 1.67192 1.62875 1.86407 2.15946 1.88255 1.85441 1.82266 1.81864 1.90133 1.81869 1.82264 1.90142 2.22589 1.86030 3.01445 2.79658 2.94102 2.96263 2.90376 3.01256 3.24179 3.24658 3.09471 2.97506 -0.44596 -2.50838 1.62074 0.38025 2.44465 -1.68444 -3.12928 0.92385 -0.94347 1.07234 -1.15771 -3.02503 -1.05159 3.00155 1.13423 -0.69399 -0.51413 -3.07177 1.00266 -1.01315 -3.08568 1.18422 -0.70672 -2.25938 -0.36008 -0.35030 1.54901 -0.26948 -2.45154 1.65021 0.78713 -1.15432 0.35422 2.50400 -1.58243 -0.78576 1.14126 1.79005 -0.44080 -2.14629 2.25051 -1.76177 0.19983 2.08132 -1.69153 0.18995 -2.13189 2.19500 -0.06284 -2.01914 1.92576 -0.03053 -0.35136 -2.61411 1.31345 -0.40626 1.99092 -2.10232 2.16996 0.25347 -1.75625 2.29718 0.49273 -2.50470 -0.58538 0.17170 -1.76844 1.81723 -0.11770 0.14948 2.10229 -1.76493 0.18788 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.012015 0.001964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.210313e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1131.1210651626 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) -0.0365639633 0.000000 1.406805 0.000000 1.423697 2.302358 0.000000 1.424499 2.300430 2.312760 0.000000 2.019695 3.160274 2.621589 2.613298 0.000000 3.312931 3.149035 3.179280 4.737353 3.653600 0.000000 5.059522 3.795587 5.966218 5.190830 6.637576 6.158145 0.000000 3.980625 3.312029 4.485484 5.252620 4.346271 2.015806 5.211869 0.000000 3.336029 3.138436 4.759368 3.189103 3.707919 5.365716 4.160068 4.636726 0.000000 2.644013 2.793835 3.038280 3.961329 2.412809 1.542440 5.996841 2.093629 4.206982 0.000000 2.683943 2.819334 4.013257 3.038537 2.464804 4.238967 5.018956 3.726532 1.533478 2.882917 0.000000 3.669473 2.570646 4.730291 3.694901 5.197135 5.341263 1.555089 4.633527 2.824958 4.922725 3.665786 0.000000 4.502688 3.385047 5.630528 5.017441 5.432575 4.924910 2.543321 3.428965 2.989405 4.434742 3.412179 2.305797 0.000000 4.132284 3.429429 5.390552 4.651521 4.495445 4.672627 3.876227 3.224321 2.171011 3.751510 2.238728 3.107386 1.547835 0.000000 4.146434 3.888535 3.277413 5.331715 5.236425 2.632702 6.551144 4.171134 6.915907 3.921341 6.128147 5.970932 6.309180 6.552696 0.000000 2.608984 2.556760 1.779996 3.782821 3.864355 2.274372 5.774246 3.769025 5.566805 3.009753 4.806936 4.900085 5.476924 5.550759 1.557014 0.000000 3.677127 2.588305 3.707437 4.757103 5.184106 2.831546 4.105126 2.966271 5.322193 3.644846 4.943766 3.807742 3.980238 4.634956 2.595763 2.417636 0.000000 3.868199 2.483206 4.375540 4.646430 5.480471 3.890338 2.570047 3.307810 4.518027 4.209496 4.563067 2.516824 2.778457 3.799458 4.111218 3.599287 1.559903 0.000000 4.448714 3.481365 5.319131 5.427633 5.022161 3.567657 4.104725 1.689632 3.926292 3.282274 3.518959 3.757117 1.947825 2.038222 5.391420 4.823844 3.436981 2.959063 0.000000 4.320795 3.198708 4.813057 5.455078 5.304848 2.900268 4.064165 1.619543 4.850478 3.326218 4.403855 3.890034 2.845504 3.405633 4.077964 3.836114 2.022868 2.019071 1.641050 0.000000 2.574829 2.486786 3.729376 1.765472 3.874710 5.512322 3.853801 5.426128 2.304171 4.730642 3.013995 2.359759 4.033850 3.938631 6.184655 4.742474 4.849315 4.165806 5.048780 5.280134 0.000000 4.117563 3.837378 5.274635 3.241592 5.253426 6.888429 3.718417 6.497107 2.671445 6.075343 3.931229 2.553452 4.295827 4.364136 7.568302 6.194856 5.936475 4.928996 5.762643 6.177277 1.555444 0.000000 1.456938 2.308690 2.382682 2.383209 0.962453 3.079641 5.752642 3.548505 3.138540 1.828442 1.901058 4.362702 4.526014 3.701154 4.744948 3.362047 4.341135 4.549800 4.130970 4.390919 3.371026 4.768642 0.000000 3.407711 3.280694 3.609326 4.787106 3.374708 0.973761 6.167713 1.542321 4.915839 0.981004 3.678380 5.296985 4.571188 4.076450 3.600421 3.075247 3.381030 4.131088 3.090888 2.886753 5.456686 6.762935 2.791380 0.000000 3.448650 3.312861 4.834557 3.615235 3.423329 4.956799 4.669239 4.103388 0.970026 3.681620 0.975565 3.427452 2.972517 1.722883 6.821313 5.540690 5.325617 4.671180 3.476617 4.586039 3.100500 3.637489 2.858732 4.365522 0.000000 4.207550 2.920417 5.160022 4.480413 5.730853 5.260046 0.962355 4.340537 3.474187 5.038644 4.156214 0.980291 1.904209 3.123485 5.853047 4.995925 3.442796 1.951252 3.327448 3.329084 3.303502 3.498024 4.827757 5.236121 3.897752 0.000000 4.631224 3.685058 5.773595 5.267952 5.210267 4.705300 3.518441 3.015356 3.026196 4.075708 3.131250 3.134466 0.975516 0.991507 6.452436 5.639254 4.317159 3.380544 1.461139 2.851704 4.491357 4.865848 4.345534 4.182408 2.698549 2.838565 0.000000 3.348077 2.990701 2.721076 4.601507 4.504201 1.957712 5.792807 3.373252 5.973860 3.115466 5.197358 5.126674 5.404170 5.600308 0.962236 0.977264 1.933352 3.374304 4.527337 3.319141 5.367135 6.747265 3.915679 2.871034 5.868868 5.034920 5.533249 0.000000 4.184840 2.911204 4.472315 5.172531 5.661081 3.409980 3.475335 2.928663 5.188508 4.047930 4.986352 3.462788 3.345712 4.241907 3.529544 3.347696 0.974889 0.975081 2.948127 1.545645 4.946663 5.833222 4.750234 3.756471 5.197417 2.882731 3.753757 2.873915 0.000000 4.529184 3.591168 5.138177 5.690426 5.130491 2.897383 4.636801 1.025776 4.715608 3.035974 4.101724 4.336345 2.848682 3.013957 4.657151 4.340515 2.932675 2.913148 1.050142 1.026557 5.559998 6.445049 4.261267 2.558213 4.261040 3.857438 2.503399 3.874119 2.561594 0.000000 3.339736 2.936489 4.563824 2.717436 4.557227 5.952736 3.250686 5.539106 2.033153 5.161491 3.165217 1.851649 3.525796 3.575508 6.738815 5.378493 5.069759 4.107051 4.861045 5.252500 0.978067 0.962179 3.968409 5.819758 2.948304 2.819920 4.069271 5.885707 4.976727 5.509202 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1731,-1.7872,.035;-.0229,-.54,-.5983;-1.372,-2.3981,-.4301;.928,-2.6167,-.3242;-.307,-2.3662,1.9652;-2.7074,.1687,.8876;2.1777,1.9748,-2.3982;-1.5173,1.7499,1.2706;2.6351,-.3019,1.0535;-1.5137,-.2878,1.7511;1.3553,-.5493,1.8612;2.0318,.7014,-1.5175;1.6372,2.3354,.0607;1.7004,1.6207,1.4322;-3.8244,-.4585,-1.4124;-2.4847,-1.1195,-.9736;-1.7543,1.0948,-1.6127;-.2959,1.6155,-1.8005;-.0576,2.5551,.9953;-1.1976,2.4051,-.1756;2.2363,-1.5503,-.8417;3.7046,-1.2051,-1.2218;-.2162,-1.5454,1.471;-2.188,.4203,1.6719;2.155,.0089,1.837;1.652,1.5883,-1.6907;1.4005,2.4605,.9988;-2.9745,-.2742,-1.0006;-1.2128,1.905,-1.6381;-1.0947,2.5751,.8315;2.8849,-.8202,-.8966; 0.5044947 0.5033647 0.3734556 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= 1.43D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99707395306 -1012.99707395 1 1.009876345046e+03 -4.664418547452e+03 1.510460627253e+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= 870000000 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 84.10% of shell-pairs survive, threshold= 0.20 IRatSp=84. 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= 4.48D+01 1.12D+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= 3.28D+00 1.84D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.81D-02 1.49D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.03D-04 1.15D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.73D-07 3.80D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.97D-10 7.37D-07. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.60D-13 2.88D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.73D-16 1.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.167 0.488 92.141 -0.454 -1.607 88.482 114.315 0.576 110.936 -1.039 -1.989 107.718 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24206.400S Wed Mar 13 10:10:04 2024 -24.64806 -24.64740 -24.64285 -19.17649 -19.16246 -19.16020 -19.15850 -19.13775 -19.13768 -19.13437 -19.13251 -19.12208 -6.85899 -1.20305 -1.15977 -1.15746 -1.08518 -1.05387 -1.04903 -1.04366 -1.03097 -1.02800 -1.02323 -1.01500 -1.00600 -0.58555 -0.58279 -0.57641 -0.57450 -0.57130 -0.56726 -0.55230 -0.54898 -0.54010 -0.53624 -0.52703 -0.50730 -0.50056 -0.45710 -0.44901 -0.44134 -0.43254 -0.42824 -0.42337 -0.41564 -0.41473 -0.41161 -0.40463 -0.39631 -0.38769 -0.38427 -0.37553 -0.36601 -0.35616 -0.35473 -0.35246 -0.33659 -0.33463 -0.33441 -0.32950 -0.31669 -0.02133 -0.00464 0.00710 0.02295 0.04019 0.05929 0.07027 0.07427 0.07793 0.08890 0.10043 0.10705 0.11465 0.13105 0.13183 0.13312 0.13697 0.14163 0.15148 0.15464 0.16119 0.16704 0.17372 0.18373 0.18513 0.18786 0.18914 0.19961 0.20205 0.20527 0.21066 0.21199 0.22092 0.22455 0.22698 0.23187 0.23931 0.24263 0.25017 0.25446 0.25644 0.25920 0.26712 0.26750 0.27249 0.27861 0.28297 0.29103 0.29760 0.30291 0.30825 0.31051 0.32784 0.33151 0.33431 0.34268 0.34960 0.35449 0.36762 0.37418 0.39164 0.40628 0.41938 0.42525 0.43420 0.44057 0.45268 0.46096 0.47694 0.48655 0.48974 0.50476 0.51346 0.51755 0.52317 0.53446 0.54229 0.54875 0.55785 0.56445 0.56897 0.57387 0.57689 0.58109 0.58964 0.60545 0.61379 0.61607 0.62191 0.63335 0.64610 0.65636 0.66822 0.67659 0.70964 0.78341 0.92098 0.93773 0.95241 0.96207 0.96508 0.97052 0.97952 0.98755 0.99179 0.99814 1.00634 1.00896 1.02295 1.02567 1.03167 1.04146 1.04379 1.04677 1.05491 1.06605 1.06667 1.08217 1.09248 1.11025 1.12701 1.13408 1.13786 1.16503 1.20509 1.23114 1.23515 1.24902 1.26927 1.27601 1.28885 1.29264 1.30229 1.30936 1.31513 1.32822 1.33588 1.36348 1.37076 1.37832 1.38826 1.39762 1.39872 1.40267 1.41149 1.42136 1.42874 1.43730 1.45756 1.48799 1.49375 1.49803 1.51215 1.52630 1.53520 1.54015 1.56103 1.56411 1.57114 1.58852 1.60221 1.61246 1.62404 1.63416 1.64712 1.66217 1.67182 1.68968 1.70519 1.70947 1.72393 1.73239 1.73372 1.75280 1.77260 1.78217 1.79583 1.82444 1.83676 1.84197 1.87089 1.90206 1.97411 2.01514 2.01926 2.02801 2.05253 2.12322 2.15210 2.16909 2.17437 2.18640 2.21689 2.22933 2.26488 2.26787 2.27730 2.29656 2.32028 2.36978 2.37444 2.39231 2.40209 2.43376 2.44984 2.46204 2.48253 2.49267 2.52352 2.62630 2.63874 2.64680 2.67191 2.67380 2.69474 2.70326 2.72030 2.76113 2.76654 2.80047 2.81709 2.84476 2.85570 2.97587 3.04668 3.05720 3.07401 3.08608 3.10228 3.11134 3.11746 3.12036 3.12516 3.13023 3.13935 3.14501 3.14866 3.15841 3.16272 3.19725 3.22740 3.28241 3.29690 3.30472 3.30760 3.32708 3.33392 3.33955 3.35916 3.36234 3.50044 3.51049 3.65471 3.67349 3.67991 3.68887 3.70753 3.73286 3.75361 3.78039 3.80681 3.81689 3.83024 3.83711 3.85732 3.86282 3.87817 3.88599 3.89171 3.89836 3.90917 3.91813 3.92674 3.93055 3.93468 3.94371 3.96423 3.97321 4.09564 4.22856 4.24251 4.36681 4.65176 4.68882 4.97351 4.97931 4.98414 4.99542 5.00056 5.00645 5.05841 5.13665 5.22756 5.31218 5.37534 5.38817 5.40728 5.41241 5.45214 5.48846 5.49391 5.55715 5.63702 5.63969 5.64810 5.65688 5.67277 5.70907 5.71465 5.74815 5.76299 6.34132 6.36323 6.40565 6.43802 6.46773 6.49954 6.58004 6.66033 6.68754 14.57179 49.88141 49.88961 49.89097 49.89729 49.92524 49.93437 49.93748 49.95372 49.97174 66.83491 66.84652 66.87753 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.730227 -0.368126 -0.352512 -0.343832 0.288444 0.320243 0.306110 0.464148 0.313825 0.352685 0.337750 0.401567 0.322521 0.408709 0.315089 0.295032 0.349570 0.356759 0.482534 0.429694 0.294018 0.314619 -0.737887 -0.627719 -0.636197 -0.725065 -0.663661 -0.683323 -0.606745 -0.661353 -0.677125 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.730227 -0.368126 -0.352512 -0.343832 -0.449443 0.045209 0.015379 -0.017389 0.067569 -0.073201 0.099585 0.715023 -0.068488 0.00000 3.91732521e-01 -4.96071250e-01 -1.36058364e+00 9.81671032e+01 4.87727029e-01 9.21407833e+01 -4.53898881e-01 -1.60669054e+00 8.84817993e+01 -5.0924 -2.1309 -0.0012 0.0006 0.0008 4.1920 50.0425 61.9431 70.4761 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 50.0391 61.9414 70.4750 75.4113 80.6278 86.9702 104.5709 106.0048 113.2713 130.5279 144.6292 151.7478 154.5180 162.3483 175.1079 188.6569 193.8363 204.9397 223.2181 243.8661 254.8362 306.8773 310.6737 318.8438 329.4308 339.8160 352.0082 366.0368 368.6996 398.7481 404.6871 442.7077 482.6740 494.4511 497.8037 523.6607 531.6714 540.8562 589.4497 603.8943 640.4521 658.0832 682.9472 698.3619 721.1943 728.8432 755.1764 763.8922 785.4883 810.2821 825.8970 920.7630 926.3632 979.2259 1008.5040 1018.6837 1052.4583 1094.8738 1169.9370 1420.9079 1632.1690 1644.3549 1649.0714 1669.7518 1699.4370 1721.1430 1745.8461 1812.2436 1858.9903 2294.4198 2628.5783 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF46 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1131.1210651626 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) -0.0365639633 0.000000 1.406805 0.000000 1.423697 2.302358 0.000000 1.424499 2.300430 2.312760 0.000000 2.019695 3.160274 2.621589 2.613298 0.000000 3.312931 3.149035 3.179280 4.737353 3.653600 0.000000 5.059522 3.795587 5.966218 5.190830 6.637576 6.158145 0.000000 3.980625 3.312029 4.485484 5.252620 4.346271 2.015806 5.211869 0.000000 3.336029 3.138436 4.759368 3.189103 3.707919 5.365716 4.160068 4.636726 0.000000 2.644013 2.793835 3.038280 3.961329 2.412809 1.542440 5.996841 2.093629 4.206982 0.000000 2.683943 2.819334 4.013257 3.038537 2.464804 4.238967 5.018956 3.726532 1.533478 2.882917 0.000000 3.669473 2.570646 4.730291 3.694901 5.197135 5.341263 1.555089 4.633527 2.824958 4.922725 3.665786 0.000000 4.502688 3.385047 5.630528 5.017441 5.432575 4.924910 2.543321 3.428965 2.989405 4.434742 3.412179 2.305797 0.000000 4.132284 3.429429 5.390552 4.651521 4.495445 4.672627 3.876227 3.224321 2.171011 3.751510 2.238728 3.107386 1.547835 0.000000 4.146434 3.888535 3.277413 5.331715 5.236425 2.632702 6.551144 4.171134 6.915907 3.921341 6.128147 5.970932 6.309180 6.552696 0.000000 2.608984 2.556760 1.779996 3.782821 3.864355 2.274372 5.774246 3.769025 5.566805 3.009753 4.806936 4.900085 5.476924 5.550759 1.557014 0.000000 3.677127 2.588305 3.707437 4.757103 5.184106 2.831546 4.105126 2.966271 5.322193 3.644846 4.943766 3.807742 3.980238 4.634956 2.595763 2.417636 0.000000 3.868199 2.483206 4.375540 4.646430 5.480471 3.890338 2.570047 3.307810 4.518027 4.209496 4.563067 2.516824 2.778457 3.799458 4.111218 3.599287 1.559903 0.000000 4.448714 3.481365 5.319131 5.427633 5.022161 3.567657 4.104725 1.689632 3.926292 3.282274 3.518959 3.757117 1.947825 2.038222 5.391420 4.823844 3.436981 2.959063 0.000000 4.320795 3.198708 4.813057 5.455078 5.304848 2.900268 4.064165 1.619543 4.850478 3.326218 4.403855 3.890034 2.845504 3.405633 4.077964 3.836114 2.022868 2.019071 1.641050 0.000000 2.574829 2.486786 3.729376 1.765472 3.874710 5.512322 3.853801 5.426128 2.304171 4.730642 3.013995 2.359759 4.033850 3.938631 6.184655 4.742474 4.849315 4.165806 5.048780 5.280134 0.000000 4.117563 3.837378 5.274635 3.241592 5.253426 6.888429 3.718417 6.497107 2.671445 6.075343 3.931229 2.553452 4.295827 4.364136 7.568302 6.194856 5.936475 4.928996 5.762643 6.177277 1.555444 0.000000 1.456938 2.308690 2.382682 2.383209 0.962453 3.079641 5.752642 3.548505 3.138540 1.828442 1.901058 4.362702 4.526014 3.701154 4.744948 3.362047 4.341135 4.549800 4.130970 4.390919 3.371026 4.768642 0.000000 3.407711 3.280694 3.609326 4.787106 3.374708 0.973761 6.167713 1.542321 4.915839 0.981004 3.678380 5.296985 4.571188 4.076450 3.600421 3.075247 3.381030 4.131088 3.090888 2.886753 5.456686 6.762935 2.791380 0.000000 3.448650 3.312861 4.834557 3.615235 3.423329 4.956799 4.669239 4.103388 0.970026 3.681620 0.975565 3.427452 2.972517 1.722883 6.821313 5.540690 5.325617 4.671180 3.476617 4.586039 3.100500 3.637489 2.858732 4.365522 0.000000 4.207550 2.920417 5.160022 4.480413 5.730853 5.260046 0.962355 4.340537 3.474187 5.038644 4.156214 0.980291 1.904209 3.123485 5.853047 4.995925 3.442796 1.951252 3.327448 3.329084 3.303502 3.498024 4.827757 5.236121 3.897752 0.000000 4.631224 3.685058 5.773595 5.267952 5.210267 4.705300 3.518441 3.015356 3.026196 4.075708 3.131250 3.134466 0.975516 0.991507 6.452436 5.639254 4.317159 3.380544 1.461139 2.851704 4.491357 4.865848 4.345534 4.182408 2.698549 2.838565 0.000000 3.348077 2.990701 2.721076 4.601507 4.504201 1.957712 5.792807 3.373252 5.973860 3.115466 5.197358 5.126674 5.404170 5.600308 0.962236 0.977264 1.933352 3.374304 4.527337 3.319141 5.367135 6.747265 3.915679 2.871034 5.868868 5.034920 5.533249 0.000000 4.184840 2.911204 4.472315 5.172531 5.661081 3.409980 3.475335 2.928663 5.188508 4.047930 4.986352 3.462788 3.345712 4.241907 3.529544 3.347696 0.974889 0.975081 2.948127 1.545645 4.946663 5.833222 4.750234 3.756471 5.197417 2.882731 3.753757 2.873915 0.000000 4.529184 3.591168 5.138177 5.690426 5.130491 2.897383 4.636801 1.025776 4.715608 3.035974 4.101724 4.336345 2.848682 3.013957 4.657151 4.340515 2.932675 2.913148 1.050142 1.026557 5.559998 6.445049 4.261267 2.558213 4.261040 3.857438 2.503399 3.874119 2.561594 0.000000 3.339736 2.936489 4.563824 2.717436 4.557227 5.952736 3.250686 5.539106 2.033153 5.161491 3.165217 1.851649 3.525796 3.575508 6.738815 5.378493 5.069759 4.107051 4.861045 5.252500 0.978067 0.962179 3.968409 5.819758 2.948304 2.819920 4.069271 5.885707 4.976727 5.509202 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1731,-1.7872,.035;-.0229,-.54,-.5983;-1.372,-2.3981,-.4301;.928,-2.6167,-.3242;-.307,-2.3662,1.9652;-2.7074,.1687,.8876;2.1777,1.9748,-2.3982;-1.5173,1.7499,1.2706;2.6351,-.3019,1.0535;-1.5137,-.2878,1.7511;1.3553,-.5493,1.8612;2.0318,.7014,-1.5175;1.6372,2.3354,.0607;1.7004,1.6207,1.4322;-3.8244,-.4585,-1.4124;-2.4847,-1.1195,-.9736;-1.7543,1.0948,-1.6127;-.2959,1.6155,-1.8005;-.0576,2.5551,.9953;-1.1976,2.4051,-.1756;2.2363,-1.5503,-.8417;3.7046,-1.2051,-1.2218;-.2162,-1.5454,1.471;-2.188,.4203,1.6719;2.155,.0089,1.837;1.652,1.5883,-1.6907;1.4005,2.4605,.9988;-2.9745,-.2742,-1.0006;-1.2128,1.905,-1.6381;-1.0947,2.5751,.8315;2.8849,-.8202,-.8966; 0.5044947 0.5033647 0.3734556 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= 1.43D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99707395304 -1012.99707395 1 1.009876338874e+03 -4.664418545652e+03 1.510460631626e+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. PT181.300S Wed Mar 13 10:10:30 2024 -24.64806 -24.64740 -24.64285 -19.17649 -19.16246 -19.16020 -19.15850 -19.13775 -19.13768 -19.13437 -19.13251 -19.12208 -6.85899 -1.20305 -1.15977 -1.15746 -1.08518 -1.05387 -1.04903 -1.04366 -1.03097 -1.02800 -1.02323 -1.01500 -1.00600 -0.58555 -0.58279 -0.57641 -0.57450 -0.57130 -0.56726 -0.55230 -0.54898 -0.54010 -0.53624 -0.52703 -0.50730 -0.50056 -0.45710 -0.44901 -0.44134 -0.43254 -0.42824 -0.42337 -0.41564 -0.41473 -0.41161 -0.40463 -0.39631 -0.38769 -0.38427 -0.37553 -0.36601 -0.35616 -0.35473 -0.35246 -0.33659 -0.33463 -0.33441 -0.32950 -0.31669 -0.02133 -0.00464 0.00710 0.02295 0.04019 0.05929 0.07027 0.07427 0.07793 0.08890 0.10043 0.10705 0.11465 0.13105 0.13183 0.13312 0.13697 0.14163 0.15148 0.15464 0.16119 0.16704 0.17372 0.18373 0.18513 0.18786 0.18914 0.19961 0.20205 0.20527 0.21066 0.21199 0.22092 0.22455 0.22698 0.23187 0.23931 0.24263 0.25017 0.25446 0.25644 0.25920 0.26712 0.26750 0.27249 0.27861 0.28297 0.29103 0.29760 0.30291 0.30825 0.31051 0.32784 0.33151 0.33431 0.34268 0.34960 0.35449 0.36762 0.37418 0.39164 0.40628 0.41938 0.42525 0.43420 0.44057 0.45268 0.46096 0.47694 0.48655 0.48974 0.50476 0.51346 0.51755 0.52317 0.53446 0.54229 0.54875 0.55785 0.56445 0.56897 0.57387 0.57689 0.58109 0.58964 0.60545 0.61379 0.61607 0.62191 0.63335 0.64610 0.65636 0.66822 0.67659 0.70964 0.78341 0.92098 0.93773 0.95241 0.96207 0.96508 0.97052 0.97952 0.98755 0.99179 0.99814 1.00634 1.00896 1.02295 1.02567 1.03167 1.04146 1.04379 1.04677 1.05491 1.06605 1.06667 1.08217 1.09248 1.11025 1.12701 1.13408 1.13786 1.16503 1.20509 1.23114 1.23515 1.24902 1.26927 1.27601 1.28885 1.29264 1.30229 1.30936 1.31513 1.32822 1.33588 1.36348 1.37076 1.37832 1.38826 1.39762 1.39872 1.40267 1.41149 1.42136 1.42874 1.43730 1.45756 1.48799 1.49375 1.49803 1.51215 1.52630 1.53520 1.54015 1.56103 1.56411 1.57114 1.58852 1.60221 1.61246 1.62404 1.63416 1.64712 1.66217 1.67182 1.68968 1.70519 1.70947 1.72393 1.73239 1.73372 1.75280 1.77260 1.78217 1.79583 1.82444 1.83676 1.84197 1.87089 1.90206 1.97411 2.01514 2.01926 2.02801 2.05253 2.12322 2.15210 2.16909 2.17437 2.18640 2.21689 2.22933 2.26488 2.26787 2.27730 2.29656 2.32028 2.36978 2.37444 2.39231 2.40209 2.43376 2.44984 2.46204 2.48253 2.49267 2.52352 2.62630 2.63874 2.64680 2.67191 2.67380 2.69474 2.70326 2.72030 2.76113 2.76654 2.80047 2.81709 2.84476 2.85570 2.97587 3.04668 3.05720 3.07401 3.08608 3.10228 3.11134 3.11746 3.12036 3.12516 3.13023 3.13935 3.14501 3.14866 3.15841 3.16272 3.19725 3.22740 3.28241 3.29690 3.30472 3.30760 3.32708 3.33392 3.33955 3.35916 3.36234 3.50044 3.51049 3.65471 3.67349 3.67991 3.68887 3.70753 3.73286 3.75361 3.78039 3.80681 3.81689 3.83024 3.83711 3.85732 3.86282 3.87817 3.88599 3.89171 3.89836 3.90917 3.91813 3.92674 3.93055 3.93468 3.94371 3.96423 3.97321 4.09564 4.22856 4.24251 4.36681 4.65176 4.68882 4.97351 4.97931 4.98414 4.99542 5.00056 5.00645 5.05841 5.13665 5.22756 5.31218 5.37534 5.38817 5.40728 5.41241 5.45214 5.48846 5.49392 5.55715 5.63702 5.63969 5.64810 5.65688 5.67277 5.70907 5.71465 5.74815 5.76299 6.34132 6.36323 6.40565 6.43802 6.46773 6.49954 6.58003 6.66033 6.68754 14.57179 49.88141 49.88961 49.89097 49.89729 49.92524 49.93437 49.93748 49.95372 49.97174 66.83491 66.84652 66.87753 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.730227 -0.368126 -0.352512 -0.343833 0.288444 0.320243 0.306110 0.464148 0.313825 0.352685 0.337750 0.401567 0.322521 0.408709 0.315089 0.295032 0.349570 0.356759 0.482534 0.429694 0.294018 0.314619 -0.737887 -0.627719 -0.636197 -0.725065 -0.663661 -0.683323 -0.606744 -0.661353 -0.677125 -0.00000 0.9957 -1.2609 -3.4583 3.8132 -62.9809 -90.8855 -80.4288 1.7833 -7.8272 -7.5195 15.1175 -12.7871 -2.3304 1.7833 -7.8272 -7.5195 1.5979 -19.7343 -29.2460 14.0931 -28.5986 -73.2866 8.9366 -16.8483 0.5863 -11.7790 -1146.1676 -1611.9543 -795.1823 -19.0695 -18.0607 11.2897 -83.8475 -56.2593 -33.0579 -499.3372 -374.9891 -353.9170 8.2237 -60.3510 44.3632 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-126 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.997074 RMSD=2.164e-09 Dipole=0.590648,-1.2701935,-0.5370944 Quadrupole=12.6296252,-11.5388491,-1.0907761,-1.0653918,-4.1545685,3.3786187 PG=C01 [X(B1F3H18O9)] 0 -0.1552577278 -1.1863950969 1.2423756835 0 0.0796086716 -0.7569544009 -0.0765323568 0 -1.2692224046 -2.0729500978 1.2462159189 0 0.9912226637 -1.8958801264 1.7021713106 0 -0.5689451494 -0.2267309916 2.970691794 0 -2.798368159 0.4975449421 0.1682129645 0 2.5074542534 -0.0551245464 -2.9084013734 0 -1.6864409781 1.997025368 -0.5924788292 0 2.46388982 0.8775274139 1.145537992 0 -1.7423435231 0.9280071416 1.2067865085 0 1.0804533373 1.1409311525 1.7523968507 0 2.2405023503 -0.3258559762 -1.4005082559 0 1.6086505964 1.8876018616 -1.5349202923 0 1.4729759159 2.3766535907 -0.0726564625 0 -3.5608208541 -1.698927198 -1.0668159036 0 -2.2967770473 -1.6967551148 -0.1577051286 0 -1.4924472112 -0.537679365 -2.1210084743 0 -0.0252217538 -0.1502732863 -2.4822052853 0 -0.2065506916 2.5192757782 -1.2186058338 0 -1.1607539653 1.4555192335 -2.0254277423 0 2.3556224119 -1.3818635373 0.7066360495 0 3.8619265629 -1.2520350732 0.3411268481 0 -0.410879709 -0.0001779811 2.0487347198 0 -2.401528665 1.2879267936 0.5756747091 0 1.871919362 1.598394231 1.4117565612 0 1.8854364782 0.1234582004 -2.1961306751 0 1.2355929429 2.6166850746 -1.0049224811 0 -2.7819185248 -1.1842554481 -0.833742505 0 -0.9575697424 0.0652217821 -2.6694830598 0 -1.2083104501 2.3023390803 -1.4471079901 0 3.0011571902 -0.8437674042 0.2062827389 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1553,-1.1864,1.2424;.0796,-.757,-.0765;-1.2692,-2.073,1.2462;.9912,-1.8959,1.7022;-.5689,-.2267,2.9707;-2.7984,.4975,.1682;2.5075,-.0551,-2.9084;-1.6864,1.997,-.5925;2.4639,.8775,1.1455;-1.7423,.928,1.2068;1.0805,1.1409,1.7524;2.2405,-.3259,-1.4005;1.6087,1.8876,-1.5349;1.473,2.3767,-.0727;-3.5608,-1.6989,-1.0668;-2.2968,-1.6968,-.1577;-1.4924,-.5377,-2.121;-.0252,-.1503,-2.4822;-.2066,2.5193,-1.2186;-1.1608,1.4555,-2.0254;2.3556,-1.3819,.7066;3.8619,-1.252,.3411;-.4109,-.0002,2.0487;-2.4015,1.2879,.5757;1.8719,1.5984,1.4118;1.8854,.1235,-2.1961;1.2356,2.6167,-1.0049;-2.7819,-1.1843,-.8337;-.9576,.0652,-2.6695;-1.2083,2.3023,-1.4471;3.0012,-.8438,.2063; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF46 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1131.1210651626 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) -0.0365639633 0.000000 1.406805 0.000000 1.423697 2.302358 0.000000 1.424499 2.300430 2.312760 0.000000 2.019695 3.160274 2.621589 2.613298 0.000000 3.312931 3.149035 3.179280 4.737353 3.653600 0.000000 5.059522 3.795587 5.966218 5.190830 6.637576 6.158145 0.000000 3.980625 3.312029 4.485484 5.252620 4.346271 2.015806 5.211869 0.000000 3.336029 3.138436 4.759368 3.189103 3.707919 5.365716 4.160068 4.636726 0.000000 2.644013 2.793835 3.038280 3.961329 2.412809 1.542440 5.996841 2.093629 4.206982 0.000000 2.683943 2.819334 4.013257 3.038537 2.464804 4.238967 5.018956 3.726532 1.533478 2.882917 0.000000 3.669473 2.570646 4.730291 3.694901 5.197135 5.341263 1.555089 4.633527 2.824958 4.922725 3.665786 0.000000 4.502688 3.385047 5.630528 5.017441 5.432575 4.924910 2.543321 3.428965 2.989405 4.434742 3.412179 2.305797 0.000000 4.132284 3.429429 5.390552 4.651521 4.495445 4.672627 3.876227 3.224321 2.171011 3.751510 2.238728 3.107386 1.547835 0.000000 4.146434 3.888535 3.277413 5.331715 5.236425 2.632702 6.551144 4.171134 6.915907 3.921341 6.128147 5.970932 6.309180 6.552696 0.000000 2.608984 2.556760 1.779996 3.782821 3.864355 2.274372 5.774246 3.769025 5.566805 3.009753 4.806936 4.900085 5.476924 5.550759 1.557014 0.000000 3.677127 2.588305 3.707437 4.757103 5.184106 2.831546 4.105126 2.966271 5.322193 3.644846 4.943766 3.807742 3.980238 4.634956 2.595763 2.417636 0.000000 3.868199 2.483206 4.375540 4.646430 5.480471 3.890338 2.570047 3.307810 4.518027 4.209496 4.563067 2.516824 2.778457 3.799458 4.111218 3.599287 1.559903 0.000000 4.448714 3.481365 5.319131 5.427633 5.022161 3.567657 4.104725 1.689632 3.926292 3.282274 3.518959 3.757117 1.947825 2.038222 5.391420 4.823844 3.436981 2.959063 0.000000 4.320795 3.198708 4.813057 5.455078 5.304848 2.900268 4.064165 1.619543 4.850478 3.326218 4.403855 3.890034 2.845504 3.405633 4.077964 3.836114 2.022868 2.019071 1.641050 0.000000 2.574829 2.486786 3.729376 1.765472 3.874710 5.512322 3.853801 5.426128 2.304171 4.730642 3.013995 2.359759 4.033850 3.938631 6.184655 4.742474 4.849315 4.165806 5.048780 5.280134 0.000000 4.117563 3.837378 5.274635 3.241592 5.253426 6.888429 3.718417 6.497107 2.671445 6.075343 3.931229 2.553452 4.295827 4.364136 7.568302 6.194856 5.936475 4.928996 5.762643 6.177277 1.555444 0.000000 1.456938 2.308690 2.382682 2.383209 0.962453 3.079641 5.752642 3.548505 3.138540 1.828442 1.901058 4.362702 4.526014 3.701154 4.744948 3.362047 4.341135 4.549800 4.130970 4.390919 3.371026 4.768642 0.000000 3.407711 3.280694 3.609326 4.787106 3.374708 0.973761 6.167713 1.542321 4.915839 0.981004 3.678380 5.296985 4.571188 4.076450 3.600421 3.075247 3.381030 4.131088 3.090888 2.886753 5.456686 6.762935 2.791380 0.000000 3.448650 3.312861 4.834557 3.615235 3.423329 4.956799 4.669239 4.103388 0.970026 3.681620 0.975565 3.427452 2.972517 1.722883 6.821313 5.540690 5.325617 4.671180 3.476617 4.586039 3.100500 3.637489 2.858732 4.365522 0.000000 4.207550 2.920417 5.160022 4.480413 5.730853 5.260046 0.962355 4.340537 3.474187 5.038644 4.156214 0.980291 1.904209 3.123485 5.853047 4.995925 3.442796 1.951252 3.327448 3.329084 3.303502 3.498024 4.827757 5.236121 3.897752 0.000000 4.631224 3.685058 5.773595 5.267952 5.210267 4.705300 3.518441 3.015356 3.026196 4.075708 3.131250 3.134466 0.975516 0.991507 6.452436 5.639254 4.317159 3.380544 1.461139 2.851704 4.491357 4.865848 4.345534 4.182408 2.698549 2.838565 0.000000 3.348077 2.990701 2.721076 4.601507 4.504201 1.957712 5.792807 3.373252 5.973860 3.115466 5.197358 5.126674 5.404170 5.600308 0.962236 0.977264 1.933352 3.374304 4.527337 3.319141 5.367135 6.747265 3.915679 2.871034 5.868868 5.034920 5.533249 0.000000 4.184840 2.911204 4.472315 5.172531 5.661081 3.409980 3.475335 2.928663 5.188508 4.047930 4.986352 3.462788 3.345712 4.241907 3.529544 3.347696 0.974889 0.975081 2.948127 1.545645 4.946663 5.833222 4.750234 3.756471 5.197417 2.882731 3.753757 2.873915 0.000000 4.529184 3.591168 5.138177 5.690426 5.130491 2.897383 4.636801 1.025776 4.715608 3.035974 4.101724 4.336345 2.848682 3.013957 4.657151 4.340515 2.932675 2.913148 1.050142 1.026557 5.559998 6.445049 4.261267 2.558213 4.261040 3.857438 2.503399 3.874119 2.561594 0.000000 3.339736 2.936489 4.563824 2.717436 4.557227 5.952736 3.250686 5.539106 2.033153 5.161491 3.165217 1.851649 3.525796 3.575508 6.738815 5.378493 5.069759 4.107051 4.861045 5.252500 0.978067 0.962179 3.968409 5.819758 2.948304 2.819920 4.069271 5.885707 4.976727 5.509202 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1731,-1.7872,.035;-.0229,-.54,-.5983;-1.372,-2.3981,-.4301;.928,-2.6167,-.3242;-.307,-2.3662,1.9652;-2.7074,.1687,.8876;2.1777,1.9748,-2.3982;-1.5173,1.7499,1.2706;2.6351,-.3019,1.0535;-1.5137,-.2878,1.7511;1.3553,-.5493,1.8612;2.0318,.7014,-1.5175;1.6372,2.3354,.0607;1.7004,1.6207,1.4322;-3.8244,-.4585,-1.4124;-2.4847,-1.1195,-.9736;-1.7543,1.0948,-1.6127;-.2959,1.6155,-1.8005;-.0576,2.5551,.9953;-1.1976,2.4051,-.1756;2.2363,-1.5503,-.8417;3.7046,-1.2051,-1.2218;-.2162,-1.5454,1.471;-2.188,.4203,1.6719;2.155,.0089,1.837;1.652,1.5883,-1.6907;1.4005,2.4605,.9988;-2.9745,-.2742,-1.0006;-1.2128,1.905,-1.6381;-1.0947,2.5751,.8315;2.8849,-.8202,-.8966; 0.5044947 0.5033647 0.3734556 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= 1.43D-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= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99707395304 -1012.99707395 1 1.009876338874e+03 -4.664418545652e+03 1.510460631626e+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. PT4903.100S Wed Mar 13 10:22:30 2024 -24.64806 -24.64740 -24.64285 -19.17649 -19.16246 -19.16020 -19.15850 -19.13775 -19.13768 -19.13437 -19.13251 -19.12208 -6.85899 -1.20305 -1.15977 -1.15746 -1.08518 -1.05387 -1.04903 -1.04366 -1.03097 -1.02800 -1.02323 -1.01500 -1.00600 -0.58555 -0.58279 -0.57641 -0.57450 -0.57130 -0.56726 -0.55230 -0.54898 -0.54010 -0.53624 -0.52703 -0.50730 -0.50056 -0.45710 -0.44901 -0.44134 -0.43254 -0.42824 -0.42337 -0.41564 -0.41473 -0.41161 -0.40463 -0.39631 -0.38769 -0.38427 -0.37553 -0.36601 -0.35616 -0.35473 -0.35246 -0.33659 -0.33463 -0.33441 -0.32950 -0.31669 -0.02133 -0.00464 0.00710 0.02295 0.04019 0.05929 0.07027 0.07427 0.07793 0.08890 0.10043 0.10705 0.11465 0.13105 0.13183 0.13312 0.13697 0.14163 0.15148 0.15464 0.16119 0.16704 0.17372 0.18373 0.18513 0.18786 0.18914 0.19961 0.20205 0.20527 0.21066 0.21199 0.22092 0.22455 0.22698 0.23187 0.23931 0.24263 0.25017 0.25446 0.25644 0.25920 0.26712 0.26750 0.27249 0.27861 0.28297 0.29103 0.29760 0.30291 0.30825 0.31051 0.32784 0.33151 0.33431 0.34268 0.34960 0.35449 0.36762 0.37418 0.39164 0.40628 0.41938 0.42525 0.43420 0.44057 0.45268 0.46096 0.47694 0.48655 0.48974 0.50476 0.51346 0.51755 0.52317 0.53446 0.54229 0.54875 0.55785 0.56445 0.56897 0.57387 0.57689 0.58109 0.58964 0.60545 0.61379 0.61607 0.62191 0.63335 0.64610 0.65636 0.66822 0.67659 0.70964 0.78341 0.92098 0.93773 0.95241 0.96207 0.96508 0.97052 0.97952 0.98755 0.99179 0.99814 1.00634 1.00896 1.02295 1.02567 1.03167 1.04146 1.04379 1.04677 1.05491 1.06605 1.06667 1.08217 1.09248 1.11025 1.12701 1.13408 1.13786 1.16503 1.20509 1.23114 1.23515 1.24902 1.26927 1.27601 1.28885 1.29264 1.30229 1.30936 1.31513 1.32822 1.33588 1.36348 1.37076 1.37832 1.38826 1.39762 1.39872 1.40267 1.41149 1.42136 1.42874 1.43730 1.45756 1.48799 1.49375 1.49803 1.51215 1.52630 1.53520 1.54015 1.56103 1.56411 1.57114 1.58852 1.60221 1.61246 1.62404 1.63416 1.64712 1.66217 1.67182 1.68968 1.70519 1.70947 1.72393 1.73239 1.73372 1.75280 1.77260 1.78217 1.79583 1.82444 1.83676 1.84197 1.87089 1.90206 1.97411 2.01514 2.01926 2.02801 2.05253 2.12322 2.15210 2.16909 2.17437 2.18640 2.21689 2.22933 2.26488 2.26787 2.27730 2.29656 2.32028 2.36978 2.37444 2.39231 2.40209 2.43376 2.44984 2.46204 2.48253 2.49267 2.52352 2.62630 2.63874 2.64680 2.67191 2.67380 2.69474 2.70326 2.72030 2.76113 2.76654 2.80047 2.81709 2.84476 2.85570 2.97587 3.04668 3.05720 3.07401 3.08608 3.10228 3.11134 3.11746 3.12036 3.12516 3.13023 3.13935 3.14501 3.14866 3.15841 3.16272 3.19725 3.22740 3.28241 3.29690 3.30472 3.30760 3.32708 3.33392 3.33955 3.35916 3.36234 3.50044 3.51049 3.65471 3.67349 3.67991 3.68887 3.70753 3.73286 3.75361 3.78039 3.80681 3.81689 3.83024 3.83711 3.85732 3.86282 3.87817 3.88599 3.89171 3.89836 3.90917 3.91813 3.92674 3.93055 3.93468 3.94371 3.96423 3.97321 4.09564 4.22856 4.24251 4.36681 4.65176 4.68882 4.97351 4.97931 4.98414 4.99542 5.00056 5.00645 5.05841 5.13665 5.22756 5.31218 5.37534 5.38817 5.40728 5.41241 5.45214 5.48846 5.49392 5.55715 5.63702 5.63969 5.64810 5.65688 5.67277 5.70907 5.71465 5.74815 5.76299 6.34132 6.36323 6.40565 6.43802 6.46773 6.49954 6.58003 6.66033 6.68754 14.57179 49.88141 49.88961 49.89097 49.89729 49.92524 49.93437 49.93748 49.95372 49.97174 66.83491 66.84652 66.87753 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.730227 -0.368126 -0.352512 -0.343833 0.288444 0.320243 0.306110 0.464148 0.313825 0.352685 0.337750 0.401567 0.322521 0.408709 0.315089 0.295032 0.349570 0.356759 0.482534 0.429694 0.294018 0.314619 -0.737887 -0.627719 -0.636197 -0.725065 -0.663661 -0.683323 -0.606744 -0.661353 -0.677125 -0.00000 0.9957 -1.2609 -3.4583 3.8132 -62.9809 -90.8855 -80.4288 1.7833 -7.8272 -7.5195 15.1175 -12.7871 -2.3304 1.7833 -7.8272 -7.5195 1.5979 -19.7343 -29.2460 14.0931 -28.5986 -73.2866 8.9366 -16.8483 0.5863 -11.7790 -1146.1676 -1611.9543 -795.1823 -19.0695 -18.0607 11.2897 -83.8475 -56.2593 -33.0579 -499.3372 -374.9891 -353.9170 8.2237 -60.3510 44.3632 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-126 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.997074 RMSD=2.164e-09 Dipole=0.590648,-1.2701935,-0.5370944 Quadrupole=12.6296252,-11.5388491,-1.0907761,-1.0653918,-4.1545685,3.3786187 PG=C01 [X(B1F3H18O9)] 0 -0.1552577278 -1.1863950969 1.2423756835 0 0.0796086716 -0.7569544009 -0.0765323568 0 -1.2692224046 -2.0729500978 1.2462159189 0 0.9912226637 -1.8958801264 1.7021713106 0 -0.5689451494 -0.2267309916 2.970691794 0 -2.798368159 0.4975449421 0.1682129645 0 2.5074542534 -0.0551245464 -2.9084013734 0 -1.6864409781 1.997025368 -0.5924788292 0 2.46388982 0.8775274139 1.145537992 0 -1.7423435231 0.9280071416 1.2067865085 0 1.0804533373 1.1409311525 1.7523968507 0 2.2405023503 -0.3258559762 -1.4005082559 0 1.6086505964 1.8876018616 -1.5349202923 0 1.4729759159 2.3766535907 -0.0726564625 0 -3.5608208541 -1.698927198 -1.0668159036 0 -2.2967770473 -1.6967551148 -0.1577051286 0 -1.4924472112 -0.537679365 -2.1210084743 0 -0.0252217538 -0.1502732863 -2.4822052853 0 -0.2065506916 2.5192757782 -1.2186058338 0 -1.1607539653 1.4555192335 -2.0254277423 0 2.3556224119 -1.3818635373 0.7066360495 0 3.8619265629 -1.2520350732 0.3411268481 0 -0.410879709 -0.0001779811 2.0487347198 0 -2.401528665 1.2879267936 0.5756747091 0 1.871919362 1.598394231 1.4117565612 0 1.8854364782 0.1234582004 -2.1961306751 0 1.2355929429 2.6166850746 -1.0049224811 0 -2.7819185248 -1.1842554481 -0.833742505 0 -0.9575697424 0.0652217821 -2.6694830598 0 -1.2083104501 2.3023390803 -1.4471079901 0 3.0011571902 -0.8437674042 0.2062827389 Gaussian 16 13-Mar-2024 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1553,-1.1864,1.2424;.0796,-.757,-.0765;-1.2692,-2.073,1.2462;.9912,-1.8959,1.7022;-.5689,-.2267,2.9707;-2.7984,.4975,.1682;2.5075,-.0551,-2.9084;-1.6864,1.997,-.5925;2.4639,.8775,1.1455;-1.7423,.928,1.2068;1.0805,1.1409,1.7524;2.2405,-.3259,-1.4005;1.6087,1.8876,-1.5349;1.473,2.3767,-.0727;-3.5608,-1.6989,-1.0668;-2.2968,-1.6968,-.1577;-1.4924,-.5377,-2.121;-.0252,-.1503,-2.4822;-.2066,2.5193,-1.2186;-1.1608,1.4555,-2.0254;2.3556,-1.3819,.7066;3.8619,-1.252,.3411;-.4109,-.0002,2.0487;-2.4015,1.2879,.5757;1.8719,1.5984,1.4118;1.8854,.1235,-2.1961;1.2356,2.6167,-1.0049;-2.7819,-1.1843,-.8337;-.9576,.0652,-2.6695;-1.2083,2.3023,-1.4471;3.0012,-.8438,.2063; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF46 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1131.1210651626 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) -0.0365639633 0.000000 1.406805 0.000000 1.423697 2.302358 0.000000 1.424499 2.300430 2.312760 0.000000 2.019695 3.160274 2.621589 2.613298 0.000000 3.312931 3.149035 3.179280 4.737353 3.653600 0.000000 5.059522 3.795587 5.966218 5.190830 6.637576 6.158145 0.000000 3.980625 3.312029 4.485484 5.252620 4.346271 2.015806 5.211869 0.000000 3.336029 3.138436 4.759368 3.189103 3.707919 5.365716 4.160068 4.636726 0.000000 2.644013 2.793835 3.038280 3.961329 2.412809 1.542440 5.996841 2.093629 4.206982 0.000000 2.683943 2.819334 4.013257 3.038537 2.464804 4.238967 5.018956 3.726532 1.533478 2.882917 0.000000 3.669473 2.570646 4.730291 3.694901 5.197135 5.341263 1.555089 4.633527 2.824958 4.922725 3.665786 0.000000 4.502688 3.385047 5.630528 5.017441 5.432575 4.924910 2.543321 3.428965 2.989405 4.434742 3.412179 2.305797 0.000000 4.132284 3.429429 5.390552 4.651521 4.495445 4.672627 3.876227 3.224321 2.171011 3.751510 2.238728 3.107386 1.547835 0.000000 4.146434 3.888535 3.277413 5.331715 5.236425 2.632702 6.551144 4.171134 6.915907 3.921341 6.128147 5.970932 6.309180 6.552696 0.000000 2.608984 2.556760 1.779996 3.782821 3.864355 2.274372 5.774246 3.769025 5.566805 3.009753 4.806936 4.900085 5.476924 5.550759 1.557014 0.000000 3.677127 2.588305 3.707437 4.757103 5.184106 2.831546 4.105126 2.966271 5.322193 3.644846 4.943766 3.807742 3.980238 4.634956 2.595763 2.417636 0.000000 3.868199 2.483206 4.375540 4.646430 5.480471 3.890338 2.570047 3.307810 4.518027 4.209496 4.563067 2.516824 2.778457 3.799458 4.111218 3.599287 1.559903 0.000000 4.448714 3.481365 5.319131 5.427633 5.022161 3.567657 4.104725 1.689632 3.926292 3.282274 3.518959 3.757117 1.947825 2.038222 5.391420 4.823844 3.436981 2.959063 0.000000 4.320795 3.198708 4.813057 5.455078 5.304848 2.900268 4.064165 1.619543 4.850478 3.326218 4.403855 3.890034 2.845504 3.405633 4.077964 3.836114 2.022868 2.019071 1.641050 0.000000 2.574829 2.486786 3.729376 1.765472 3.874710 5.512322 3.853801 5.426128 2.304171 4.730642 3.013995 2.359759 4.033850 3.938631 6.184655 4.742474 4.849315 4.165806 5.048780 5.280134 0.000000 4.117563 3.837378 5.274635 3.241592 5.253426 6.888429 3.718417 6.497107 2.671445 6.075343 3.931229 2.553452 4.295827 4.364136 7.568302 6.194856 5.936475 4.928996 5.762643 6.177277 1.555444 0.000000 1.456938 2.308690 2.382682 2.383209 0.962453 3.079641 5.752642 3.548505 3.138540 1.828442 1.901058 4.362702 4.526014 3.701154 4.744948 3.362047 4.341135 4.549800 4.130970 4.390919 3.371026 4.768642 0.000000 3.407711 3.280694 3.609326 4.787106 3.374708 0.973761 6.167713 1.542321 4.915839 0.981004 3.678380 5.296985 4.571188 4.076450 3.600421 3.075247 3.381030 4.131088 3.090888 2.886753 5.456686 6.762935 2.791380 0.000000 3.448650 3.312861 4.834557 3.615235 3.423329 4.956799 4.669239 4.103388 0.970026 3.681620 0.975565 3.427452 2.972517 1.722883 6.821313 5.540690 5.325617 4.671180 3.476617 4.586039 3.100500 3.637489 2.858732 4.365522 0.000000 4.207550 2.920417 5.160022 4.480413 5.730853 5.260046 0.962355 4.340537 3.474187 5.038644 4.156214 0.980291 1.904209 3.123485 5.853047 4.995925 3.442796 1.951252 3.327448 3.329084 3.303502 3.498024 4.827757 5.236121 3.897752 0.000000 4.631224 3.685058 5.773595 5.267952 5.210267 4.705300 3.518441 3.015356 3.026196 4.075708 3.131250 3.134466 0.975516 0.991507 6.452436 5.639254 4.317159 3.380544 1.461139 2.851704 4.491357 4.865848 4.345534 4.182408 2.698549 2.838565 0.000000 3.348077 2.990701 2.721076 4.601507 4.504201 1.957712 5.792807 3.373252 5.973860 3.115466 5.197358 5.126674 5.404170 5.600308 0.962236 0.977264 1.933352 3.374304 4.527337 3.319141 5.367135 6.747265 3.915679 2.871034 5.868868 5.034920 5.533249 0.000000 4.184840 2.911204 4.472315 5.172531 5.661081 3.409980 3.475335 2.928663 5.188508 4.047930 4.986352 3.462788 3.345712 4.241907 3.529544 3.347696 0.974889 0.975081 2.948127 1.545645 4.946663 5.833222 4.750234 3.756471 5.197417 2.882731 3.753757 2.873915 0.000000 4.529184 3.591168 5.138177 5.690426 5.130491 2.897383 4.636801 1.025776 4.715608 3.035974 4.101724 4.336345 2.848682 3.013957 4.657151 4.340515 2.932675 2.913148 1.050142 1.026557 5.559998 6.445049 4.261267 2.558213 4.261040 3.857438 2.503399 3.874119 2.561594 0.000000 3.339736 2.936489 4.563824 2.717436 4.557227 5.952736 3.250686 5.539106 2.033153 5.161491 3.165217 1.851649 3.525796 3.575508 6.738815 5.378493 5.069759 4.107051 4.861045 5.252500 0.978067 0.962179 3.968409 5.819758 2.948304 2.819920 4.069271 5.885707 4.976727 5.509202 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1731,-1.7872,.035;-.0229,-.54,-.5983;-1.372,-2.3981,-.4301;.928,-2.6167,-.3242;-.307,-2.3662,1.9652;-2.7074,.1687,.8876;2.1777,1.9748,-2.3982;-1.5173,1.7499,1.2706;2.6351,-.3019,1.0535;-1.5137,-.2878,1.7511;1.3553,-.5493,1.8612;2.0318,.7014,-1.5175;1.6372,2.3354,.0607;1.7004,1.6207,1.4322;-3.8244,-.4585,-1.4124;-2.4847,-1.1195,-.9736;-1.7543,1.0948,-1.6127;-.2959,1.6155,-1.8005;-.0576,2.5551,.9953;-1.1976,2.4051,-.1756;2.2363,-1.5503,-.8417;3.7046,-1.2051,-1.2218;-.2162,-1.5454,1.471;-2.188,.4203,1.6719;2.155,.0089,1.837;1.652,1.5883,-1.6907;1.4005,2.4605,.9988;-2.9745,-.2742,-1.0006;-1.2128,1.905,-1.6381;-1.0947,2.5751,.8315;2.8849,-.8202,-.8966; 0.5044947 0.5033647 0.3734556 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= 3.05D-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= 736 736 736 736 736 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00419661222 -1013.04670188282 -0.042505270600 -1013.04691797082 -0.000216088007 -1013.04724396097 -0.000325990144 -1013.04726101476 -0.000017053789 -1013.04726249322 -0.000001478458 -1013.04726261354 -0.000000120323 -1013.04726263336 -0.000000019817 -1013.04726263338 -0.000000000027 -1013.04726263 9 1.009726820861e+03 -4.664691339887e+03 1.510832755194e+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. PT4884.500S Wed Mar 13 10:33:05 2024 -24.64435 -24.64377 -24.63791 -19.17576 -19.15927 -19.15756 -19.15685 -19.13740 -19.13679 -19.13220 -19.13034 -19.12106 -6.84665 -1.19691 -1.15482 -1.15177 -1.08328 -1.05038 -1.04552 -1.04050 -1.02833 -1.02607 -1.02075 -1.01165 -1.00333 -0.58098 -0.58058 -0.57248 -0.57045 -0.56922 -0.56423 -0.55033 -0.54655 -0.53845 -0.53323 -0.52286 -0.50247 -0.49526 -0.45563 -0.44688 -0.44015 -0.43011 -0.42596 -0.42179 -0.41435 -0.41193 -0.41036 -0.40325 -0.39515 -0.38526 -0.38184 -0.37264 -0.36334 -0.35396 -0.35272 -0.35125 -0.33639 -0.33491 -0.33425 -0.32706 -0.31645 -0.02049 -0.00391 0.00722 0.02273 0.03915 0.05874 0.06952 0.07302 0.07718 0.08761 0.09991 0.10706 0.11316 0.12850 0.13094 0.13245 0.13600 0.14067 0.14970 0.15181 0.15923 0.16491 0.17082 0.18186 0.18327 0.18364 0.18810 0.19429 0.19668 0.20238 0.20401 0.20920 0.21529 0.22024 0.22342 0.22925 0.23609 0.23942 0.24527 0.24794 0.25409 0.25643 0.25863 0.26261 0.26496 0.27253 0.27672 0.28531 0.29077 0.29686 0.29713 0.30421 0.30879 0.31338 0.32532 0.33127 0.33752 0.34796 0.35333 0.36764 0.38059 0.38683 0.38879 0.41079 0.41746 0.42049 0.42185 0.43063 0.43436 0.45604 0.46360 0.46768 0.47800 0.48224 0.48737 0.48962 0.49468 0.49782 0.50671 0.51341 0.52259 0.53375 0.53689 0.54078 0.54911 0.55620 0.56167 0.56970 0.57624 0.58493 0.59236 0.60321 0.60933 0.61151 0.62016 0.62771 0.63039 0.63680 0.65024 0.66184 0.66934 0.68837 0.69089 0.70369 0.70476 0.71499 0.73471 0.74165 0.75016 0.76555 0.76630 0.79591 0.80349 0.81906 0.82470 0.83573 0.83820 0.84261 0.85484 0.85559 0.86628 0.87266 0.88710 0.88891 0.89593 0.89826 0.90837 0.91146 0.92738 0.93144 0.93451 0.94683 0.95067 0.95757 0.96056 0.96507 0.97460 0.98498 0.98773 0.98900 0.99686 1.00202 1.00844 1.01437 1.02348 1.02481 1.03765 1.04432 1.04947 1.05845 1.06642 1.06720 1.07559 1.08068 1.09009 1.09225 1.10189 1.10471 1.12272 1.12836 1.13743 1.13967 1.14913 1.15495 1.16425 1.17396 1.18686 1.19348 1.19563 1.21334 1.22353 1.22721 1.23160 1.24416 1.24730 1.25455 1.27725 1.27992 1.28802 1.29025 1.30477 1.30879 1.31518 1.33229 1.33737 1.34170 1.34614 1.35260 1.36796 1.36990 1.37686 1.38316 1.38991 1.39926 1.40541 1.41593 1.42480 1.43358 1.44298 1.45316 1.46254 1.46642 1.47343 1.48766 1.49724 1.50523 1.50710 1.51863 1.52587 1.53463 1.54093 1.54323 1.55117 1.56335 1.57627 1.57964 1.60240 1.61066 1.61743 1.63676 1.63942 1.64657 1.67396 1.69273 1.70004 1.71466 1.72237 1.72506 1.75004 1.75904 1.76582 1.77712 1.78910 1.79482 1.80142 1.82412 1.84930 1.86460 1.87706 1.87793 1.91323 1.94238 1.96547 1.96796 1.98411 2.01089 2.01937 2.03500 2.03984 2.05856 2.07851 2.08988 2.11899 2.13178 2.13900 2.17342 2.18696 2.19836 2.22151 2.23448 2.25846 2.27714 2.30234 2.32314 2.35144 2.36461 2.38953 2.43776 2.53337 2.58675 2.59479 2.68356 2.68701 2.72384 2.72693 2.73490 2.74233 2.75833 2.79282 2.80433 2.81641 2.82758 2.84008 2.84580 2.85831 2.88245 2.92341 2.94229 2.96937 2.98723 3.00276 3.00845 3.03187 3.07598 3.14918 3.15911 3.18063 3.19807 3.22444 3.23894 3.24912 3.25368 3.26257 3.27890 3.29550 3.30529 3.31040 3.34080 3.35064 3.35214 3.38128 3.38812 3.39491 3.40003 3.41037 3.41872 3.42524 3.43148 3.44436 3.44694 3.46079 3.46818 3.47627 3.48131 3.48912 3.49341 3.50342 3.50511 3.51732 3.52479 3.53932 3.55090 3.56536 3.58153 3.58541 3.60029 3.62169 3.63262 3.65400 3.74908 3.77811 3.81433 3.84186 3.87734 3.89522 3.94520 3.95015 3.97515 3.98901 4.02536 4.03361 4.04195 4.04882 4.07060 4.08749 4.10007 4.10153 4.13591 4.14172 4.16485 4.17697 4.18976 4.19619 4.21458 4.23183 4.24860 4.29374 4.31761 4.32279 4.32639 4.34639 4.35568 4.36941 4.38689 4.38877 4.39991 4.42318 4.61700 4.62182 4.62317 4.64243 4.67271 4.67613 4.69949 4.70100 4.70995 4.72551 4.74004 4.75002 4.76369 4.77572 4.77965 4.79285 4.80553 4.82085 4.82989 4.83039 4.83989 4.86117 4.86980 4.89934 4.91095 4.92046 4.93431 4.94554 4.96194 4.96987 4.97906 4.98588 5.02898 5.04040 5.04794 5.06253 5.07003 5.08050 5.09322 5.09595 5.10302 5.10396 5.12693 5.14446 5.16966 5.18020 5.18213 5.20109 5.21631 5.23362 5.24977 5.25885 5.26494 5.26987 5.27558 5.28753 5.30487 5.31364 5.31528 5.32352 5.33396 5.35001 5.36296 5.36854 5.38262 5.38908 5.39606 5.39912 5.41217 5.42043 5.42861 5.43341 5.44743 5.46247 5.47648 5.49932 5.50752 5.51793 5.53753 5.54948 5.55577 5.55891 5.56876 5.57520 5.58332 5.58792 5.59190 5.59518 5.60505 5.62148 5.63234 5.64234 5.65608 5.67280 5.70196 5.71137 5.73695 5.74781 5.75470 5.76440 5.78600 5.79941 5.80234 5.84329 5.86806 5.90142 5.92784 5.94314 5.98659 6.11257 6.45198 6.47840 6.54806 6.55566 6.59977 6.60185 6.65801 6.66066 6.66571 6.69034 6.70526 6.70786 6.74042 6.76388 6.76449 6.82056 6.86777 6.87003 6.87849 6.92694 6.95785 6.96044 6.96412 6.98684 6.99625 7.00652 7.01692 7.02112 7.02394 7.02917 7.05530 7.06895 7.08446 7.09962 7.12357 7.13916 7.14757 7.16460 7.17989 7.27233 7.36062 7.38588 7.39998 7.43943 7.48719 7.66537 8.05658 8.10685 14.34191 14.34635 14.36145 14.37241 14.38041 14.39642 14.40214 14.40515 14.40795 14.41277 14.42196 14.42236 14.42689 14.43456 14.44121 14.44434 14.44960 14.46481 14.46637 14.46937 14.47758 14.48262 14.48881 14.50001 14.50105 14.51528 14.59877 14.65759 14.66917 14.67079 14.67279 14.68006 14.68497 14.69575 14.70317 14.81917 14.88417 14.98485 15.04694 15.04844 15.04995 15.05285 15.05508 15.06599 15.09483 16.05092 19.35069 19.37550 19.38194 19.38652 19.41400 19.42196 19.43931 19.44027 19.47430 19.50223 19.51232 19.53571 19.61362 19.63573 19.68503 49.98672 50.00117 50.02374 50.03877 50.05641 50.06702 50.07838 50.09578 50.17960 67.00449 67.06977 67.08679 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.984934 -0.249100 -0.415224 -0.417033 0.251906 0.305174 0.282349 0.541471 0.294885 0.399511 0.364321 0.426616 0.327701 0.424402 0.273628 0.314640 0.354355 0.358473 0.588349 0.514600 0.317330 0.271850 -0.966666 -0.689033 -0.649084 -0.703075 -0.747025 -0.624955 -0.680019 -0.819638 -0.635644 -0.00000 0.9075 -0.8762 -3.2069 3.4461 -62.8566 -89.3550 -79.6400 1.5812 -7.4949 -7.2258 14.4273 -12.0712 -2.3561 1.5812 -7.4949 -7.2258 1.2482 -16.9690 -26.9947 13.0606 -26.1295 -70.5040 8.6181 -15.0424 0.8383 -11.2106 -1147.7966 -1588.6572 -789.6987 -20.4510 -16.7129 10.6683 -79.6866 -54.0415 -32.2036 -496.8494 -370.9368 -349.7847 8.7227 -58.0906 43.0484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-126 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0472626 RMSD=7.785e-09 Dipole=0.5409257,-1.0986676,-0.5818078 Quadrupole=12.0572222,-11.0677344,-0.9894877,-1.0771479,-3.9067289,3.1270066 PG=C01 [X(B1F3H18O9)] 0 -0.1552577278 -1.1863950969 1.2423756835 0 0.0796086716 -0.7569544009 -0.0765323568 0 -1.2692224046 -2.0729500978 1.2462159189 0 0.9912226637 -1.8958801264 1.7021713106 0 -0.5689451494 -0.2267309916 2.970691794 0 -2.798368159 0.4975449421 0.1682129645 0 2.5074542534 -0.0551245464 -2.9084013734 0 -1.6864409781 1.997025368 -0.5924788292 0 2.46388982 0.8775274139 1.145537992 0 -1.7423435231 0.9280071416 1.2067865085 0 1.0804533373 1.1409311525 1.7523968507 0 2.2405023503 -0.3258559762 -1.4005082559 0 1.6086505964 1.8876018616 -1.5349202923 0 1.4729759159 2.3766535907 -0.0726564625 0 -3.5608208541 -1.698927198 -1.0668159036 0 -2.2967770473 -1.6967551148 -0.1577051286 0 -1.4924472112 -0.537679365 -2.1210084743 0 -0.0252217538 -0.1502732863 -2.4822052853 0 -0.2065506916 2.5192757782 -1.2186058338 0 -1.1607539653 1.4555192335 -2.0254277423 0 2.3556224119 -1.3818635373 0.7066360495 0 3.8619265629 -1.2520350732 0.3411268481 0 -0.410879709 -0.0001779811 2.0487347198 0 -2.401528665 1.2879267936 0.5756747091 0 1.871919362 1.598394231 1.4117565612 0 1.8854364782 0.1234582004 -2.1961306751 0 1.2355929429 2.6166850746 -1.0049224811 0 -2.7819185248 -1.1842554481 -0.833742505 0 -0.9575697424 0.0652217821 -2.6694830598 0 -1.2083104501 2.3023390803 -1.4471079901 0 3.0011571902 -0.8437674042 0.2062827389