Gaussian 16 GINC-CIBELES2-073 LAMSABHI Optimization 9Agua-BF3 CONF8 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2577,-1.7757,-.4051;-.4736,-2.8957,-.7447;1.2927,-2.068,.4625;.7453,-1.1583,-1.5725;-.6387,-.7699,.272;-1.5183,-.4189,-.21;-.6158,-.6274,1.2668;-.3386,2.2465,-1.2218;2.6026,3.014,1.3802;1.1846,.8019,-1.5766;-.4313,-.1247,2.7406;-.781,-.6752,3.4445;-2.5637,.1205,-.9507;-2.5047,-.3544,-1.8086;.5692,-.1317,2.821;-2.2767,1.0454,-1.0985;2.0404,2.2643,1.1745;1.1141,2.5151,1.4458;-1.2682,2.509,-.961;-1.4794,3.3086,-1.4472;1.1816,1.7595,-1.456;1.6494,1.9184,-.6165;-1.952,-1.4796,-3.0842;-1.952,-2.3293,-2.6322;-1.0148,-1.2868,-3.1856;-.4773,2.7269,1.7533;-.9173,2.7089,.8849;-.7581,1.9269,2.2151;2.1602,-.1026,2.6088;2.3078,-.8063,1.9677;2.303,.7307,2.1191; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212025/Gau-20502.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212025/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF8/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF8 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 14 15 16 17 17 17 18 19 19 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 21 17 21 12 15 14 16 23 29 19 18 22 31 26 20 27 22 24 25 27 28 30 31 1.38 1.3817 1.4077 1.5079 1.0626 1.0052 1.3901 1.5681 1.0006 1.6134 0.9594 0.9652 0.9596 1.0037 0.9824 0.9796 1.7884 1.6054 1.7827 0.9973 1.8655 1.8202 1.6346 0.9593 1.8895 0.974 0.9624 0.9622 0.9737 0.9654 0.9633 0.977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 9 18 18 22 8 8 8 16 16 20 8 8 10 17 14 14 24 18 18 27 19 15 15 30 17 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 22 23 23 23 26 26 26 27 29 29 29 31 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 23 19 18 22 31 22 31 31 16 20 27 20 27 27 10 22 22 21 24 25 25 27 28 28 26 30 31 31 29 112.3228 109.5954 109.6813 110.7342 107.7259 106.5994 120.585 121.6911 114.8922 117.5545 100.9693 107.4865 103.447 103.0836 107.8837 161.0108 158.3207 106.8192 118.2681 117.5554 96.4968 101.8055 111.8571 106.8609 106.9308 96.3031 121.3766 105.4979 116.604 108.6975 106.1529 105.5494 163.3956 102.7411 104.484 103.0825 105.6489 105.4093 106.258 163.1695 103.0943 103.0944 105.4907 163.263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 19 11 17 5 5 19 11 17 6 7 8 15 18 6 7 8 15 18 13 11 21 29 26 13 11 21 29 26 8 9 2 1 1 8 9 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.9061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 168.4243 177.0755 169.7975 171.3133 176.2988 176.8636 186.5889 173.1582 181.7899 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 9 9 22 22 31 31 16 16 20 20 27 27 6 16 6 14 13 13 13 13 13 9 18 31 9 18 22 8 16 20 8 10 14 18 28 15 30 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 14 14 16 16 16 17 17 17 17 17 17 19 19 19 21 21 23 26 26 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 29 29 29 29 26 26 26 26 26 26 21 21 21 21 21 21 14 14 16 16 23 23 19 19 19 22 22 22 31 31 31 27 27 27 22 22 24 27 27 31 31 6 7 6 7 6 7 12 15 12 15 14 16 14 16 30 31 30 31 27 28 27 28 27 28 10 22 10 22 10 22 23 23 19 19 24 25 8 20 27 21 21 21 29 29 29 26 26 26 17 17 25 19 19 17 17 -55.9774 103.9945 -178.5132 -18.5413 62.597 -137.4311 -79.2454 38.095 89.7022 -152.9573 1.019 -110.195 -163.9172 84.8688 -29.3849 78.6344 93.2885 -158.6922 115.1268 -134.0536 -6.8428 103.9768 -119.5424 -8.7228 -3.8983 -115.7346 -137.3986 110.765 103.0026 -8.8337 1.1492 109.9164 -5.3208 -114.3383 52.8111 -54.5322 54.4147 177.1835 -47.3028 -123.7544 -10.6821 94.8358 142.1681 25.9052 -76.1225 -2.0088 107.4696 -114.5287 15.571 -99.7075 -108.4093 9.6816 -101.9802 -10.2756 97.5329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1098.8323948896 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= 1.46D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 39 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00163 0.00376 0.00415 0.00522 0.00543 0.00637 0.00653 0.00933 0.01227 0.01573 0.01802 0.02045 0.02658 0.02747 0.02941 0.03081 0.03268 0.03701 0.03738 0.04000 0.04326 0.04558 0.04844 0.05006 0.05368 0.05500 0.05690 0.05974 0.05998 0.06233 0.06352 0.06480 0.06871 0.07091 0.07650 0.07738 0.08317 0.08486 0.09046 0.09356 0.09790 0.10089 0.10741 0.11354 0.11626 0.11999 0.12233 0.12385 0.12978 0.13119 0.14032 0.14384 0.15345 0.15436 0.16823 0.18186 0.18801 0.20030 0.21724 0.25347 0.27302 0.28676 0.30949 0.35729 0.41614 0.44583 0.45880 0.46008 0.47556 0.47671 0.48829 0.50044 0.50802 0.51305 0.51798 0.52947 0.54312 0.54412 0.54806 0.55020 0.55545 0.55637 0.55736 0.56985 0.63310 0.82678 -5.13813329e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.59441 2.63051 2.71266 2.86691 1.98838 1.88609 2.72338 3.10439 1.88850 3.12176 1.81823 1.83238 1.81951 1.90046 1.85619 1.85351 3.40354 3.05391 3.39575 1.88322 3.53336 3.49366 3.17056 1.81869 3.57398 1.84341 1.81961 1.83193 1.84271 1.83758 1.82985 1.84660 1.99120 1.89950 1.89963 1.91695 1.87670 1.87645 2.02681 2.04689 1.94785 2.04568 1.78325 1.87972 1.81915 1.91886 1.86287 2.78022 2.90303 1.87730 2.14498 2.11818 1.66925 1.75459 1.80790 1.82353 1.87279 1.66013 2.06968 1.85366 2.11730 1.89452 1.91538 1.84934 2.80818 2.06209 1.74734 1.83370 1.90656 1.87192 1.85222 2.80534 1.80285 1.87950 1.86713 2.78854 3.11721 3.07415 3.02217 2.95957 2.91321 3.07151 3.09874 3.29581 3.00915 3.16760 -1.43024 2.48649 2.68777 0.32132 0.62458 -1.74188 -1.98049 0.07993 1.94170 -2.28106 0.40949 -1.56804 2.80539 0.82786 -0.28983 1.64573 1.86891 -2.47871 1.98549 -2.34093 -0.23385 1.72292 -2.04323 -0.08646 -0.13250 -2.10711 -2.37975 1.92883 1.72754 -0.24708 -0.36143 1.66906 0.19815 -1.76476 1.73433 -0.24238 0.80080 2.88430 -0.94186 -2.30446 -0.29471 1.49053 2.31306 0.24990 -1.46922 -0.22942 1.63297 -2.21612 0.45991 -1.58231 -1.92866 0.43524 -1.57772 -0.05983 1.86827 0.00006 0.00002 -0.00003 -0.00007 -0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00017 -0.00015 -0.00016 -0.00000 0.00029 0.00007 -0.00074 -0.00023 -0.00006 0.00035 -0.00003 0.00002 -0.00003 -0.00020 0.00011 -0.00004 -0.00108 0.00097 0.00121 -0.00004 0.00044 0.00001 0.00005 -0.00003 0.00106 -0.00001 0.00007 0.00000 -0.00007 -0.00001 0.00003 -0.00000 -0.00005 -0.00008 -0.00008 0.00008 0.00001 0.00013 0.00015 0.00025 -0.00033 -0.00048 -0.00062 0.00029 0.00001 0.00077 0.00004 0.00005 -0.00040 0.00011 0.00037 -0.00036 0.00023 -0.00018 -0.00012 -0.00063 -0.00010 -0.00032 0.00002 0.00041 0.00032 -0.00031 0.00043 -0.00030 -0.00061 -0.00041 -0.00001 -0.00048 0.00069 0.00010 -0.00019 -0.00062 -0.00090 0.00055 0.00003 -0.00024 -0.00094 0.00051 0.00043 0.00006 -0.00002 0.00035 0.00053 -0.00038 -0.00049 0.00031 0.00112 0.00117 0.00122 0.00127 0.00105 0.00110 -0.00018 -0.00066 -0.00061 -0.00109 -0.00049 -0.00078 -0.00074 -0.00102 -0.00010 -0.00026 -0.00084 -0.00100 0.00073 0.00083 0.00019 0.00029 0.00030 0.00040 -0.00057 -0.00039 -0.00000 0.00019 -0.00019 -0.00001 0.00137 0.00227 0.00295 0.00255 -0.00213 -0.00136 -0.00280 -0.00340 -0.00236 -0.00133 -0.00086 -0.00100 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1.91568 1.84918 2.80759 2.06148 1.74752 1.83348 1.90707 1.87166 1.85211 2.80485 1.80236 1.87962 1.86716 2.78840 3.11662 3.07461 3.02236 2.95977 2.91351 3.07156 3.09900 3.29547 3.00872 3.16787 -1.42946 2.48754 2.68871 0.32253 0.62531 -1.74087 -1.98063 0.07912 1.94145 -2.28198 0.40876 -1.56891 2.80426 0.82659 -0.28973 1.64572 1.86810 -2.47962 1.98626 -2.34014 -0.23361 1.72316 -2.04290 -0.08613 -0.13290 -2.10745 -2.37982 1.92882 1.72739 -0.24716 -0.35953 1.67150 0.20151 -1.76170 1.73215 -0.24416 0.79777 2.88091 -0.94460 -2.30549 -0.29541 1.48968 2.31172 0.24883 -1.47038 -0.22940 1.63258 -2.21586 0.46065 -1.58143 -1.92844 0.43502 -1.57782 -0.05856 1.86905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.001533 0.000625 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.359207e-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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 14 15 16 17 17 17 18 19 19 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 21 17 21 12 15 14 16 23 29 19 18 22 31 26 20 27 22 24 25 27 28 30 31 1.3729 1.392 1.4355 1.5171 1.0522 0.9981 1.4412 1.6428 0.9994 1.652 0.9622 0.9697 0.9628 1.0057 0.9823 0.9808 1.8011 1.6161 1.797 0.9966 1.8698 1.8488 1.6778 0.9624 1.8913 0.9755 0.9629 0.9694 0.9751 0.9724 0.9683 0.9772 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 9 18 18 22 8 8 8 16 16 20 8 8 10 17 14 14 24 18 18 27 19 15 15 30 17 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 22 23 23 23 26 26 26 27 29 29 29 31 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 23 19 18 22 31 22 31 31 16 20 27 20 27 27 10 22 22 21 24 25 25 27 28 28 26 30 31 31 29 114.0874 108.8336 108.8405 109.833 107.5268 107.5128 116.1278 117.2782 111.6035 117.2085 102.1726 107.7001 104.2294 109.9424 106.7346 159.2949 166.3312 107.5613 122.898 121.363 95.6412 100.5304 103.5852 104.4807 107.3031 95.1182 118.5837 106.2071 121.3123 108.548 109.7434 105.9595 160.8967 118.1491 100.1151 105.0635 109.2378 107.2533 106.1244 160.7343 103.2955 107.6877 106.9785 159.7715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 19 11 17 5 5 19 11 6 7 8 15 18 6 7 8 15 13 11 21 29 26 13 11 21 29 8 9 2 1 1 8 9 2 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.6029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 176.1358 173.1577 169.5706 166.9146 175.9846 177.5445 188.8358 172.4116 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 9 9 22 22 31 31 16 16 20 20 27 27 6 16 6 14 13 13 13 13 13 9 18 31 9 18 22 8 16 20 8 10 14 18 28 15 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 14 14 16 16 16 17 17 17 17 17 17 19 19 19 21 21 23 26 26 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 29 29 29 29 26 26 26 26 26 26 21 21 21 21 21 21 14 14 16 16 23 23 19 19 19 22 22 22 31 31 31 27 27 27 22 22 24 27 27 31 6 7 6 7 6 7 12 15 12 15 14 16 14 16 30 31 30 31 27 28 27 28 27 28 10 22 10 22 10 22 23 23 19 19 24 25 8 20 27 21 21 21 29 29 29 26 26 26 17 17 25 19 19 17 -81.9468 142.4654 153.9981 18.4103 35.7856 -99.8022 -113.4736 4.5798 111.2513 -130.6954 23.4619 -89.8421 160.7367 47.4328 -16.6059 94.2936 107.0807 -142.0197 113.7603 -134.1253 -13.3985 98.7159 -117.0684 -4.954 -7.5915 -120.7284 -136.3494 110.5137 98.9805 -14.1565 -20.7086 95.6301 11.3531 -101.1133 99.3699 -13.8872 45.8826 165.2583 -53.9643 -132.0359 -16.8854 85.4013 132.5284 14.318 -84.1803 -13.1449 93.5622 -126.9741 26.3508 -90.6598 -110.5042 24.9373 -90.3964 -3.4282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0345968423 0 0 0 0 0 0 0 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 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7.213404 6.110530 0.000000 4.914313 6.114211 5.258958 4.582659 4.046969 3.689775 3.597249 2.216488 3.682995 3.672958 3.289938 4.045911 3.687978 4.420698 3.611323 2.950091 3.086066 2.200898 1.891267 2.528835 3.249114 3.105357 5.771558 6.578846 5.534063 0.975118 0.000000 4.571616 5.812092 4.613234 4.663631 3.598568 3.603638 2.829193 3.411511 3.710361 4.170499 1.934322 2.593680 4.116360 4.936110 2.306934 3.692000 3.046002 2.174475 3.233301 4.009723 4.008438 3.650361 6.282380 6.960449 5.935430 0.972407 1.556635 0.000000 3.792261 5.034409 2.821261 4.122573 3.876541 4.607308 3.216018 4.993891 3.440068 4.053588 2.606068 3.138772 5.768102 6.220104 1.616059 5.648356 2.786236 3.020289 5.448615 6.327732 4.329758 3.682927 6.802005 7.306304 6.050372 3.818504 4.394020 3.396127 0.000000 3.084905 4.256389 1.974118 3.469004 3.492025 4.305307 3.041819 4.994384 3.988733 3.706277 2.937665 3.509902 5.535494 5.858779 2.066165 5.522939 3.252911 3.577479 5.524864 6.424917 4.179754 3.681536 6.226850 6.664104 5.418580 4.361153 4.772122 3.919125 0.968317 0.000000 4.105090 5.423651 3.326478 4.100396 4.203837 4.765351 3.598079 4.453306 2.489035 3.594532 3.013378 3.694041 5.752184 6.185945 2.127470 5.476523 1.848765 2.254881 4.989382 5.800950 3.693923 2.921970 6.763810 7.371097 6.013623 3.391422 3.953662 3.217670 0.977180 1.563692 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4412,-1.334,.1665;2.7628,-1.6915,.0646;.5887,-2.3911,.4724;1.3149,-.3039,1.1583;.9879,-.7502,-1.1583;1.2236,.2619,-1.3236;.0613,-.9658,-1.4601;-.6261,2.4612,.5752;-3.9881,.3661,1.7345;-.018,.8088,1.8354;-1.5038,-1.2219,-1.8886;-1.6641,-1.7737,-2.6612;1.5834,1.6508,-1.459;2.347,1.7627,-.8513;-1.8667,-1.707,-1.0858;.862,2.2185,-1.1137;-3.1297,.1953,1.3347;-3.1291,.6176,.432;-.609,2.888,-.3282;-.668,3.8396,-.1964;-.7035,1.4905,1.9097;-1.5549,1.0145,1.922;3.4795,1.4326,.5097;4.3118,.991,.3111;2.9618,.7819,1.008;-2.7603,1.2152,-1.0917;-2.0688,1.8979,-1.0104;-2.3625,.4869,-1.5986;-2.2284,-2.2649,.3871;-1.3618,-2.4751,.7646;-2.5926,-1.5208,.9053; 0.5572337 0.4069401 0.3212061 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= 407 407 407 407 407 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= 1.60D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 -1.25695100e+00 1.04927865e+00 -2.98715687e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001153622 0.000126690 0.001524117 -0.005733695 -0.004769788 -0.003109414 0.006287343 0.000914080 0.007849293 0.000815602 0.006875646 -0.007557581 -0.001994328 0.002177914 0.002772268 0.003209745 -0.001438875 0.001023177 0.000596126 -0.001334153 -0.003352066 0.001028246 0.000410359 -0.001343416 0.002388575 0.002482341 0.000623203 0.000539977 -0.005889919 -0.000910907 -0.001149334 0.003266909 -0.000232407 -0.001431381 -0.001050564 0.002738879 -0.002375526 0.000399496 -0.000039857 -0.000996604 0.000200108 -0.001643856 0.000560990 -0.000387589 0.001222954 -0.000415546 0.001205377 -0.000621884 0.000352501 -0.002419957 -0.001333203 -0.000320559 0.001321745 0.000645641 -0.001579869 -0.000788203 0.002965051 -0.001024711 0.002705511 -0.001787428 -0.000917419 0.001649227 -0.000672150 0.002228768 0.000079757 0.001937769 -0.002930564 0.002451949 0.000452814 0.000433783 -0.004371615 0.001708545 0.004870644 0.000452176 -0.000429631 0.001436412 0.001076119 0.000458835 -0.002384109 0.000001427 -0.002366014 -0.001722618 -0.003758080 0.002286745 -0.000790670 0.000868130 0.001478994 0.000874110 -0.004042461 -0.003201220 0.001297734 0.001586245 -0.001087249 0.007849293 0.002512808 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99635921408 -1012.99636075115 -0.000001537065 -1012.99636070673 0.000000044415 -1012.99636079837 -0.000000091642 -1012.99636079894 -0.000000000568 -1012.99636079895 -0.000000000008 -1012.99636079898 -0.000000000030 -1012.99636080 7 1.009880855829e+03 -4.597796089743e+03 1.476824091729e+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) PT33213.400S Thu Sep 29 22:34:58 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.044749 -0.384639 -0.386655 -0.451291 -1.017800 0.550279 0.560356 0.409247 0.298277 0.268019 -0.780262 0.314863 -0.737630 0.407485 0.405267 0.397176 -0.759084 0.422403 -0.767314 0.304751 -0.588008 0.356795 -0.508639 0.265610 0.263984 -0.625749 0.362425 0.315463 -0.571859 0.276888 0.354892 -0.00000 -24.66397 -24.65776 -24.64397 -19.17715 -19.16480 -19.15471 -19.15461 -19.14676 -19.14255 -19.14080 -19.13533 -19.13531 -6.87806 -1.21481 -1.17455 -1.16550 -1.07838 -1.05528 -1.05020 -1.04293 -1.03931 -1.02808 -1.02570 -1.02249 -1.01626 -0.60847 -0.60078 -0.57858 -0.57295 -0.57132 -0.56252 -0.55852 -0.55638 -0.55253 -0.54689 -0.53269 -0.51407 -0.50801 -0.46607 -0.45646 -0.44110 -0.43880 -0.43333 -0.42717 -0.41898 -0.41380 -0.40802 -0.40290 -0.39996 -0.39286 -0.38521 -0.37940 -0.37289 -0.36437 -0.35424 -0.35269 -0.34675 -0.33969 -0.33625 -0.33507 -0.33187 -0.02132 0.00267 0.01131 0.01846 0.03668 0.05222 0.06510 0.06978 0.07237 0.09053 0.09576 0.10254 0.10578 0.11352 0.11660 0.12580 0.13454 0.13940 0.14638 0.15268 0.15364 0.15972 0.16327 0.17217 0.17810 0.18619 0.19417 0.19752 0.19928 0.20473 0.20895 0.21041 0.21569 0.22227 0.22507 0.23068 0.23523 0.23706 0.24450 0.24642 0.25286 0.25757 0.25934 0.26320 0.26863 0.27238 0.27742 0.28074 0.28655 0.29060 0.30057 0.30274 0.30988 0.31620 0.32268 0.33062 0.33757 0.35122 0.36153 0.36970 0.37398 0.38815 0.39079 0.41122 0.42308 0.42857 0.43854 0.44387 0.45766 0.46969 0.47534 0.49373 0.49639 0.50470 0.51345 0.52953 0.53372 0.54052 0.55166 0.55521 0.56088 0.56680 0.57225 0.57571 0.59668 0.60365 0.60743 0.61028 0.63088 0.63181 0.64974 0.65520 0.67192 0.67805 0.70160 0.78341 0.89887 0.93097 0.93913 0.94669 0.96182 0.97175 0.97372 0.97932 0.99085 0.99525 1.00376 1.01288 1.01818 1.02401 1.03065 1.03461 1.04474 1.04605 1.05146 1.06496 1.06851 1.08105 1.09079 1.10299 1.11633 1.12082 1.13609 1.14870 1.19015 1.21600 1.22510 1.24562 1.25678 1.26905 1.27642 1.28090 1.28981 1.30363 1.31771 1.32185 1.33212 1.34108 1.34281 1.35518 1.37386 1.38316 1.39101 1.39425 1.40517 1.41692 1.42238 1.43291 1.44104 1.44591 1.45435 1.45840 1.47140 1.47525 1.48452 1.49794 1.49998 1.51073 1.53528 1.54497 1.54870 1.55681 1.57977 1.59142 1.60208 1.63144 1.63431 1.66467 1.69297 1.70609 1.72235 1.73984 1.74743 1.75800 1.76523 1.78443 1.79153 1.80045 1.81518 1.84506 1.87832 1.95048 1.99278 2.00174 2.00815 2.01716 2.05464 2.08521 2.12442 2.12977 2.16900 2.19409 2.21181 2.24560 2.25534 2.26429 2.27136 2.28545 2.29235 2.31524 2.34581 2.37958 2.38182 2.41058 2.42759 2.43085 2.50699 2.51608 2.53782 2.55786 2.63409 2.64498 2.65052 2.67468 2.68735 2.69982 2.71321 2.74351 2.75392 2.78310 2.80112 2.80625 2.86881 2.89048 3.04446 3.05169 3.06047 3.08537 3.09731 3.10049 3.11044 3.12113 3.13145 3.13360 3.14916 3.16226 3.17172 3.19659 3.20621 3.21660 3.23551 3.25253 3.27481 3.27761 3.29122 3.30168 3.30835 3.31809 3.32034 3.34420 3.45903 3.61079 3.64714 3.66421 3.66596 3.69289 3.73655 3.73756 3.75229 3.77230 3.78579 3.80430 3.80973 3.81062 3.83495 3.84023 3.87144 3.88522 3.88935 3.89166 3.89637 3.90342 3.90931 3.91407 3.92270 3.92776 3.95360 3.98350 4.08155 4.24021 4.25633 4.38062 4.64536 4.66164 4.99183 4.99537 5.00016 5.00444 5.01616 5.03211 5.03519 5.05945 5.08128 5.33294 5.35873 5.36803 5.36978 5.37923 5.42655 5.43481 5.49512 5.51906 5.60912 5.63118 5.63669 5.65349 5.65406 5.67039 5.68945 5.69627 5.81045 6.33251 6.33663 6.36960 6.40589 6.42789 6.46109 6.52911 6.63638 6.65405 14.55337 49.85934 49.87227 49.88271 49.89203 49.90403 49.92635 49.93052 49.94553 49.95811 66.82540 66.83980 66.85210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.994718 -0.348812 -0.409594 -0.454825 -0.877273 0.520152 0.531789 0.403401 0.308488 0.280211 -0.788033 0.313304 -0.700317 0.376613 0.424311 0.392614 -0.749239 0.402907 -0.749236 0.304241 -0.604984 0.351718 -0.560882 0.269047 0.286163 -0.642416 0.350139 0.334121 -0.619472 0.293189 0.367956 -0.00000 -1.08074734e+00 8.40473027e-01 -3.36426826e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7470 2.1363 -0.8551 3.5834 -75.6751 -82.3903 -80.2029 1.9767 -2.7563 4.8066 3.7477 -2.9676 -0.7801 1.9767 -2.7563 4.8066 12.4340 55.9493 -13.2250 -18.4428 11.5240 31.9568 -22.3028 -33.6964 -14.0540 -15.8195 -1746.7882 -1211.0040 -676.5580 6.6823 -142.5990 -72.4459 10.9523 34.1009 33.8413 -694.0565 -432.4244 -349.3083 38.5327 9.3869 19.5598 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9963608 1.964E-9 3.253E-5 -1.1114074,-0.8063995,1.917807,4.6150428,1.1338392,-0.4976597 C01 [X(B1F3H18O9)] -0.2177894 1.3235248 0.4340999 -0.000043140 0.000139543 0.000029018 -0.000009386 -0.000050140 -0.000023331 0.000019514 -0.000011772 0.000012776 -0.000005534 -0.000031358 0.000017079 0.000015137 -0.000036723 -0.000045213 0.000018528 -0.000007602 0.000037477 0.000008703 -0.000018905 -0.000015946 -0.000001895 0.000011026 -0.000001003 -0.000003707 -0.000006127 0.000022062 0.000001396 0.000005453 -0.000005932 0.000014811 0.000060502 0.000026462 -0.000002665 -0.000016660 -0.000006528 -0.000018878 -0.000043569 -0.000070301 0.000048605 0.000039587 -0.000010694 -0.000019731 -0.000001100 -0.000007722 -0.000040301 0.000007651 0.000094077 0.000023385 0.000053379 -0.000023935 -0.000040414 -0.000022089 0.000028901 0.000009817 -0.000009379 -0.000072924 0.000015983 0.000012208 0.000011485 -0.000018883 -0.000016102 0.000035880 0.000019263 -0.000012545 -0.000052362 0.000010540 -0.000025866 0.000006070 -0.000021880 0.000016439 0.000011771 0.000005592 0.000008561 -0.000017604 0.000014902 0.000056780 -0.000040054 -0.000031470 -0.000034438 0.000044431 0.000027147 -0.000013179 0.000003364 0.000029321 -0.000008601 -0.000030581 0.000007076 0.000004263 0.000006824 -0.000031839 -0.000049239 0.000036455 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1194,-1.9142,-.2659;-.3237,-3.0774,-.8449;1.1649,-2.0909,.636;.5183,-1.0037,-1.3016;-1.0306,-1.2729,.4877;-1.701,-.7021,-.0883;-.8169,-.8254,1.3538;-.4072,2.2953,-1.1863;2.7672,3.1155,1.321;1.0991,.7614,-1.4438;-.4377,.0154,2.7133;-.7572,-.3351,3.5512;-2.5615,.0631,-.9549;-2.4184,-.3285,-1.8442;.5665,-.0381,2.7225;-2.249,.9917,-1.0015;2.1827,2.3815,1.108;1.2672,2.627,1.4157;-1.3319,2.533,-.8908;-1.6201,3.2797,-1.4252;1.1283,1.7302,-1.4137;1.6808,1.958,-.6427;-1.6168,-1.2407,-3.1743;-1.9094,-2.1415,-3.348;-.7253,-1.3323,-2.8047;-.3717,2.7082,1.7657;-.8766,2.7466,.9324;-.6175,1.8694,2.1919;2.1441,-.0986,2.3772;2.2021,-.8123,1.7253;2.3789,.7298,1.915; Gaussian 16 GINC-CIBELES2-073 LAMSABHI Optimization 9Agua-BF3 CONF8 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1195,-1.9142,-.2659;-.3237,-3.0774,-.8449;1.1649,-2.0909,.636;.5183,-1.0037,-1.3016;-1.0306,-1.2729,.4877;-1.701,-.7021,-.0883;-.8169,-.8254,1.3538;-.4072,2.2953,-1.1863;2.7672,3.1155,1.321;1.0991,.7614,-1.4438;-.4377,.0154,2.7133;-.7572,-.3351,3.5512;-2.5615,.0631,-.9549;-2.4184,-.3285,-1.8442;.5665,-.0381,2.7225;-2.249,.9917,-1.0015;2.1827,2.3815,1.108;1.2672,2.627,1.4157;-1.3319,2.533,-.8908;-1.6201,3.2797,-1.4252;1.1283,1.7302,-1.4137;1.6808,1.958,-.6427;-1.6168,-1.2407,-3.1743;-1.9094,-2.1415,-3.348;-.7253,-1.3323,-2.8047;-.3717,2.7082,1.7657;-.8766,2.7466,.9324;-.6175,1.8694,2.1919;2.1441,-.0986,2.3772;2.2021,-.8123,1.7253;2.3789,.7298,1.915; Optimization 9Agua-BF3 CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF8/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 1 1 1 1 5 5 6 7 8 8 9 10 11 11 13 13 14 15 16 17 17 17 18 19 19 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 21 17 21 12 15 14 16 23 29 19 18 22 31 26 20 27 22 24 25 27 28 30 31 1.3729 1.392 1.4355 1.5171 1.0522 0.9981 1.4412 1.6428 0.9994 1.652 0.9622 0.9697 0.9628 1.0057 0.9823 0.9808 1.8011 1.6161 1.797 0.9966 1.8698 1.8488 1.6778 0.9624 1.8913 0.9755 0.9629 0.9694 0.9751 0.9724 0.9683 0.9772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 13 13 9 9 9 18 18 22 8 8 8 16 16 20 8 8 10 17 14 14 24 18 18 27 19 15 15 30 17 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 14 16 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 22 23 23 23 26 26 26 27 29 29 29 31 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 23 19 18 22 31 22 31 31 16 20 27 20 27 27 10 22 22 21 24 25 25 27 28 28 26 30 31 31 29 114.0874 108.8336 108.8405 109.833 107.5268 107.5128 116.1278 117.2782 111.6035 117.2085 102.1726 107.7001 104.2294 109.9424 106.7346 159.2949 166.3312 107.5613 122.898 121.363 95.6412 100.5304 103.5852 104.4807 107.3031 95.1182 118.5837 106.2071 121.3123 108.548 109.7434 105.9595 160.8967 118.1491 100.1151 105.0635 109.2378 107.2533 106.1244 160.7343 103.2955 107.6877 106.9785 159.7715 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 19 11 17 5 5 19 11 17 6 7 8 15 18 6 7 8 15 18 13 11 21 29 26 13 11 21 29 26 8 9 2 1 1 8 9 2 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.6029 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.1358 173.1577 169.5706 166.9146 175.9846 177.5445 188.8358 172.4116 181.49 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 12 12 9 9 22 22 31 31 16 16 20 20 27 27 6 16 6 14 13 13 13 13 13 9 18 31 9 18 22 8 16 20 8 10 14 18 28 15 30 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 14 14 16 16 16 17 17 17 17 17 17 19 19 19 21 21 23 26 26 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 29 29 29 29 26 26 26 26 26 26 21 21 21 21 21 21 14 14 16 16 23 23 19 19 19 22 22 22 31 31 31 27 27 27 22 22 24 27 27 31 31 6 7 6 7 6 7 12 15 12 15 14 16 14 16 30 31 30 31 27 28 27 28 27 28 10 22 10 22 10 22 23 23 19 19 24 25 8 20 27 21 21 21 29 29 29 26 26 26 17 17 25 19 19 17 17 -81.9468 142.4654 153.9981 18.4103 35.7856 -99.8022 -113.4736 4.5798 111.2513 -130.6954 23.4619 -89.8421 160.7367 47.4328 -16.6059 94.2936 107.0807 -142.0197 113.7603 -134.1253 -13.3985 98.7159 -117.0684 -4.954 -7.5915 -120.7284 -136.3494 110.5137 98.9805 -14.1565 -20.7086 95.6301 11.3531 -101.1133 99.3699 -13.8872 45.8826 165.2583 -53.9643 -132.0359 -16.8854 85.4013 132.5284 14.318 -84.1803 -13.1449 93.5622 -126.9741 26.3508 -90.6598 -110.5042 24.9373 -90.3964 -3.4282 107.044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00033 0.00042 0.00047 0.00056 0.00245 0.00267 0.00384 0.00401 0.00470 0.00491 0.00568 0.00727 0.00804 0.00814 0.00875 0.00934 0.01048 0.01071 0.01214 0.01272 0.01366 0.01389 0.01465 0.01545 0.01600 0.01716 0.01734 0.01865 0.01946 0.02039 0.02119 0.02237 0.02472 0.02535 0.02655 0.02731 0.02859 0.02985 0.03140 0.03290 0.03506 0.03589 0.04179 0.04512 0.04684 0.05581 0.05846 0.05956 0.06188 0.06476 0.06582 0.07428 0.08355 0.09086 0.10025 0.10615 0.11224 0.12246 0.13893 0.16657 0.19080 0.22621 0.26696 0.28243 0.31404 0.33014 0.38168 0.39287 0.40760 0.41382 0.42026 0.45710 0.46376 0.47016 0.48249 0.48638 0.49074 0.50191 0.50637 0.51209 0.53767 0.53808 0.53880 0.53965 0.56778 0.66086 Angle between quadratic step and forces= 78.52 degrees. 1 2 3 0.00254207 0.00004824 0.00000001 0.00003108 0.00000481 0.00000481 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.59441 2.63051 2.71266 2.86691 1.98838 1.88609 2.72338 3.10439 1.88850 3.12176 1.81823 1.83238 1.81951 1.90046 1.85619 1.85351 3.40354 3.05391 3.39575 1.88322 3.53336 3.49366 3.17056 1.81869 3.57398 1.84341 1.81961 1.83193 1.84271 1.83758 1.82985 1.84660 1.99120 1.89950 1.89963 1.91695 1.87670 1.87645 2.02681 2.04689 1.94785 2.04568 1.78325 1.87972 1.81915 1.91886 1.86287 2.78022 2.90303 1.87730 2.14498 2.11818 1.66925 1.75459 1.80790 1.82353 1.87279 1.66013 2.06968 1.85366 2.11730 1.89452 1.91538 1.84934 2.80818 2.06209 1.74734 1.83370 1.90656 1.87192 1.85222 2.80534 1.80285 1.87950 1.86713 2.78854 3.11721 3.07415 3.02217 2.95957 2.91321 3.07151 3.09874 3.29581 3.00915 3.16760 -1.43024 2.48649 2.68777 0.32132 0.62458 -1.74188 -1.98049 0.07993 1.94170 -2.28106 0.40949 -1.56804 2.80539 0.82786 -0.28983 1.64573 1.86891 -2.47871 1.98549 -2.34093 -0.23385 1.72292 -2.04323 -0.08646 -0.13250 -2.10711 -2.37975 1.92883 1.72754 -0.24708 -0.36143 1.66906 0.19815 -1.76476 1.73433 -0.24238 0.80080 2.88430 -0.94186 -2.30446 -0.29471 1.49053 2.31306 0.24990 -1.46922 -0.22942 1.63297 -2.21612 0.45991 -1.58231 -1.92866 0.43524 -1.57772 -0.05983 1.86827 0.00006 0.00002 -0.00003 -0.00007 -0.00002 -0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00003 0.00003 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00005 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00034 0.00004 -0.00029 -0.00029 -0.00000 -0.00011 0.00016 0.00166 -0.00012 0.00035 -0.00001 -0.00003 0.00002 -0.00006 0.00015 -0.00009 -0.00205 0.00027 0.00106 0.00009 0.00255 0.00242 -0.00059 -0.00002 0.00167 -0.00015 0.00002 -0.00007 -0.00007 0.00006 -0.00002 -0.00013 -0.00007 -0.00010 -0.00023 -0.00001 -0.00001 0.00046 -0.00025 -0.00049 -0.00019 -0.00165 -0.00128 -0.00016 -0.00003 0.00046 0.00004 0.00289 -0.00063 -0.00026 0.00312 -0.00204 -0.00000 0.00030 -0.00107 0.00014 0.00000 -0.00013 0.00264 -0.00184 -0.00110 0.00091 0.00126 -0.00001 -0.00310 -0.00510 0.00124 -0.00016 0.00091 -0.00175 -0.00013 -0.00061 0.00089 -0.00125 0.00034 0.00030 -0.00013 0.00032 -0.00017 0.00050 0.00148 -0.00065 0.00014 -0.00039 -0.00047 -0.00022 0.00220 0.00342 0.00242 0.00364 0.00220 0.00343 0.00092 -0.00113 0.00189 -0.00016 -0.00564 -0.00578 -0.00703 -0.00717 0.00048 0.00083 -0.00217 -0.00183 0.00563 0.00532 0.00194 0.00164 0.00292 0.00261 -0.00007 -0.00112 -0.00319 -0.00424 -0.00195 -0.00300 0.01875 0.01927 0.02813 0.02793 -0.02051 -0.01897 -0.02590 -0.02419 -0.02523 -0.00553 -0.00457 -0.00442 -0.00702 -0.00582 -0.00566 0.00727 0.00705 0.00777 0.00609 0.00440 0.00107 -0.00786 -0.00620 0.00418 0.00479 0.00034 0.00004 -0.00029 -0.00029 -0.00000 -0.00011 0.00016 0.00166 -0.00012 0.00035 -0.00001 -0.00003 0.00002 -0.00006 0.00015 -0.00009 -0.00205 0.00027 0.00106 0.00009 0.00255 0.00242 -0.00059 -0.00002 0.00166 -0.00015 0.00002 -0.00007 -0.00007 0.00006 -0.00002 -0.00013 -0.00007 -0.00010 -0.00023 -0.00001 -0.00001 0.00046 -0.00025 -0.00049 -0.00019 -0.00166 -0.00127 -0.00016 -0.00003 0.00044 0.00005 0.00289 -0.00066 -0.00026 0.00312 -0.00204 -0.00000 0.00030 -0.00106 0.00014 0.00000 -0.00013 0.00264 -0.00186 -0.00109 0.00091 0.00125 -0.00001 -0.00310 -0.00510 0.00124 -0.00017 0.00091 -0.00175 -0.00014 -0.00061 0.00089 -0.00125 0.00034 0.00031 -0.00014 0.00032 -0.00017 0.00050 0.00147 -0.00064 0.00013 -0.00039 -0.00047 -0.00022 0.00220 0.00342 0.00242 0.00365 0.00220 0.00343 0.00091 -0.00113 0.00189 -0.00016 -0.00564 -0.00578 -0.00703 -0.00717 0.00048 0.00083 -0.00217 -0.00183 0.00564 0.00532 0.00195 0.00164 0.00293 0.00261 -0.00006 -0.00112 -0.00319 -0.00424 -0.00196 -0.00301 0.01876 0.01926 0.02812 0.02793 -0.02051 -0.01897 -0.02590 -0.02419 -0.02523 -0.00553 -0.00457 -0.00442 -0.00701 -0.00582 -0.00566 0.00727 0.00704 0.00776 0.00609 0.00440 0.00106 -0.00787 -0.00620 0.00418 0.00480 2.59475 2.63054 2.71237 2.86662 1.98838 1.88598 2.72354 3.10605 1.88838 3.12211 1.81822 1.83236 1.81953 1.90040 1.85634 1.85342 3.40149 3.05418 3.39680 1.88331 3.53591 3.49608 3.16997 1.81866 3.57564 1.84326 1.81963 1.83185 1.84264 1.83764 1.82983 1.84648 1.99114 1.89940 1.89940 1.91693 1.87668 1.87691 2.02656 2.04640 1.94766 2.04402 1.78198 1.87956 1.81912 1.91929 1.86292 2.78311 2.90237 1.87704 2.14810 2.11614 1.66925 1.75489 1.80684 1.82367 1.87280 1.65999 2.07232 1.85181 2.11621 1.89543 1.91664 1.84934 2.80508 2.05699 1.74857 1.83354 1.90747 1.87018 1.85208 2.80473 1.80374 1.87826 1.86746 2.78885 3.11706 3.07447 3.02200 2.96007 2.91468 3.07087 3.09887 3.29541 3.00868 3.16738 -1.42805 2.48991 2.69020 0.32497 0.62678 -1.73845 -1.97957 0.07880 1.94359 -2.28122 0.40385 -1.57382 2.79835 0.82069 -0.28935 1.64656 1.86674 -2.48054 1.99113 -2.33561 -0.23190 1.72456 -2.04030 -0.08385 -0.13256 -2.10823 -2.38293 1.92459 1.72558 -0.25009 -0.34267 1.68832 0.22627 -1.73683 1.71382 -0.26134 0.77490 2.86011 -0.96708 -2.30999 -0.29928 1.48611 2.30604 0.24408 -1.47488 -0.22215 1.64001 -2.20835 0.46600 -1.57791 -1.92760 0.42737 -1.58392 -0.05565 1.87307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.011041 0.002530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.450756e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1098.1290153216 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) -0.0342339359 0.000000 1.372902 0.000000 1.392003 2.320017 0.000000 1.435479 2.284266 2.313907 0.000000 1.517101 2.351956 2.347598 2.381777 0.000000 2.194236 2.848108 3.266013 2.547175 1.052205 0.000000 2.164645 3.185817 2.458528 2.977520 0.998077 1.696056 0.000000 4.341031 5.384273 5.003134 3.428346 3.990445 3.444415 4.044671 0.000000 5.901353 7.252377 5.490196 5.376159 5.863052 6.043523 5.327001 4.127502 0.000000 3.083171 4.137628 3.530625 1.863668 3.522058 3.437988 3.743779 2.165251 3.996031 0.000000 3.592904 4.715838 3.364495 4.251030 2.639012 3.155842 1.642774 4.517304 4.671196 4.494398 0.000000 4.222796 5.199404 3.908420 5.061921 3.215447 3.777710 2.252157 5.430100 5.413102 5.440438 0.962844 0.000000 3.401717 3.857828 4.588750 3.277675 2.491944 1.441152 3.027081 3.110808 6.549113 3.758534 4.238851 4.870150 0.000000 3.383238 3.597673 4.700846 3.061787 2.873352 1.933302 3.611043 3.370776 6.983548 3.704214 4.981202 5.645373 0.982255 0.000000 3.556678 4.770371 2.987552 4.138567 3.011606 3.671908 2.099242 4.655326 4.092919 4.275621 1.005680 1.589737 4.828819 5.463443 0.000000 3.820309 4.504349 4.882490 3.424832 2.971712 2.000800 3.301618 2.264028 5.921728 3.385053 4.246629 4.971239 0.980835 1.575336 4.780808 0.000000 4.959524 6.316282 4.610873 4.476102 4.905558 5.101203 4.397944 3.461084 0.962165 3.210962 3.878379 4.689604 5.668973 6.101613 3.327610 5.101151 0.000000 4.976623 6.338879 4.782898 4.596300 4.620613 4.706852 4.033106 3.111943 1.580352 3.418356 3.377973 4.175240 5.181837 5.739812 3.049787 4.569557 0.996558 0.000000 4.719523 5.700466 5.472206 4.012454 4.059094 3.353493 4.072163 0.999351 4.693991 3.058398 4.486353 5.318628 2.759757 3.205864 4.823938 1.796951 4.046032 3.476194 0.000000 5.598778 6.513892 6.391235 4.789107 4.973273 4.201010 5.021966 1.580206 5.178481 3.706242 5.401919 6.210954 3.384356 3.719139 5.743900 2.410413 4.656728 4.102815 0.962407 0.000000 3.951746 5.054200 4.336198 2.803345 4.158679 3.959454 4.239551 1.651966 3.476131 0.969656 4.735445 5.698286 4.074799 4.123421 4.533232 3.481592 2.809738 2.971322 2.640119 3.155139 0.000000 4.192078 5.423536 4.277195 3.249202 4.366741 4.338196 4.239340 2.183875 2.525090 1.553053 4.418639 5.365741 4.656721 4.845142 4.068240 4.062774 1.869772 2.203520 3.077068 3.640771 0.975490 0.000000 3.453513 3.235992 4.793627 2.849853 3.708769 3.133798 4.616970 4.233040 7.642187 3.791972 6.134442 6.840396 2.741969 1.801073 6.401962 3.178714 6.774502 6.659126 4.419969 4.847024 4.411492 5.245452 0.000000 3.696955 3.107437 5.032552 3.372852 4.029839 3.569482 5.003331 5.158937 8.444268 4.593898 6.599790 7.224234 3.318531 2.409844 6.885172 3.929114 7.553680 7.451276 5.312413 5.759349 5.287613 6.083919 0.962894 0.000000 2.738168 2.654709 3.998313 1.978323 3.307059 2.954334 4.190325 3.984992 7.000101 3.092584 5.687430 6.433707 2.956488 2.190185 5.821810 3.312730 6.128405 6.120237 4.355610 4.896386 3.840502 4.614071 0.969414 1.533659 0.000000 5.072891 6.347477 5.164093 4.896706 4.232783 4.102906 3.585217 2.980931 3.196235 4.031585 2.855403 3.549412 4.380942 5.142150 3.055750 3.758737 2.657854 1.677790 2.830125 3.473724 3.648908 3.252020 6.445694 7.213404 6.110530 0.000000 4.914313 6.114211 5.258958 4.582659 4.046969 3.689775 3.597249 2.216488 3.682995 3.672958 3.289938 4.045911 3.687978 4.420698 3.611323 2.950091 3.086066 2.200898 1.891267 2.528835 3.249114 3.105357 5.771558 6.578846 5.534063 0.975118 0.000000 4.571616 5.812092 4.613234 4.663631 3.598568 3.603638 2.829193 3.411511 3.710361 4.170499 1.934322 2.593680 4.116360 4.936110 2.306934 3.692000 3.046002 2.174475 3.233301 4.009723 4.008438 3.650361 6.282380 6.960449 5.935430 0.972407 1.556635 0.000000 3.792261 5.034409 2.821261 4.122573 3.876541 4.607308 3.216018 4.993891 3.440068 4.053588 2.606068 3.138772 5.768102 6.220104 1.616059 5.648356 2.786236 3.020289 5.448615 6.327732 4.329758 3.682927 6.802005 7.306304 6.050372 3.818504 4.394020 3.396127 0.000000 3.084905 4.256389 1.974118 3.469004 3.492025 4.305307 3.041819 4.994384 3.988733 3.706277 2.937665 3.509902 5.535494 5.858779 2.066165 5.522939 3.252911 3.577479 5.524864 6.424917 4.179754 3.681536 6.226850 6.664104 5.418580 4.361153 4.772122 3.919125 0.968317 0.000000 4.105090 5.423651 3.326478 4.100396 4.203837 4.765351 3.598079 4.453306 2.489035 3.594532 3.013378 3.694041 5.752184 6.185945 2.127470 5.476523 1.848765 2.254881 4.989382 5.800950 3.693923 2.921970 6.763810 7.371097 6.013623 3.391422 3.953662 3.217670 0.977180 1.563692 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4412,-1.334,.1665;2.7628,-1.6915,.0646;.5887,-2.3911,.4724;1.3149,-.3039,1.1583;.9879,-.7502,-1.1583;1.2236,.2619,-1.3236;.0613,-.9658,-1.4601;-.6261,2.4612,.5752;-3.9881,.3661,1.7345;-.018,.8088,1.8354;-1.5038,-1.2219,-1.8886;-1.6641,-1.7737,-2.6612;1.5834,1.6508,-1.459;2.347,1.7627,-.8513;-1.8667,-1.707,-1.0858;.862,2.2185,-1.1137;-3.1297,.1953,1.3347;-3.1291,.6176,.432;-.609,2.888,-.3282;-.668,3.8396,-.1964;-.7035,1.4905,1.9097;-1.5549,1.0145,1.922;3.4795,1.4326,.5097;4.3118,.991,.3111;2.9618,.7819,1.008;-2.7603,1.2152,-1.0917;-2.0688,1.8979,-1.0104;-2.3625,.4869,-1.5986;-2.2284,-2.2649,.3871;-1.3618,-2.4751,.7646;-2.5926,-1.5208,.9053; 0.5572337 0.4069401 0.3212061 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= 1.60D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99636079897 -1012.99636080 1 1.009880853350e+03 -4.597796093956e+03 1.476824098421e+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= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.32% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.41D+01 1.34D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.51D+00 2.36D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.85D-02 1.96D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.38D-04 1.35D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.15D-07 3.99D-05. 69 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.18D-10 1.14D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.84D-13 2.99D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.94D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 542 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.352 1.943 93.810 -0.595 -1.055 86.747 112.841 0.729 111.031 -1.629 -0.822 106.092 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9918.300S Thu Sep 29 22:55:39 2022 -24.66397 -24.65776 -24.64397 -19.17715 -19.16480 -19.15471 -19.15461 -19.14676 -19.14255 -19.14080 -19.13533 -19.13531 -6.87806 -1.21481 -1.17455 -1.16550 -1.07838 -1.05528 -1.05020 -1.04293 -1.03931 -1.02808 -1.02570 -1.02249 -1.01626 -0.60847 -0.60078 -0.57858 -0.57295 -0.57132 -0.56252 -0.55852 -0.55638 -0.55253 -0.54689 -0.53269 -0.51407 -0.50801 -0.46607 -0.45646 -0.44110 -0.43880 -0.43333 -0.42717 -0.41898 -0.41380 -0.40802 -0.40290 -0.39996 -0.39286 -0.38521 -0.37940 -0.37289 -0.36437 -0.35424 -0.35269 -0.34675 -0.33969 -0.33625 -0.33507 -0.33187 -0.02132 0.00267 0.01131 0.01846 0.03668 0.05222 0.06510 0.06978 0.07237 0.09053 0.09576 0.10254 0.10578 0.11352 0.11660 0.12580 0.13454 0.13940 0.14638 0.15268 0.15364 0.15972 0.16327 0.17217 0.17810 0.18619 0.19417 0.19752 0.19928 0.20473 0.20895 0.21041 0.21569 0.22227 0.22507 0.23068 0.23523 0.23706 0.24450 0.24642 0.25286 0.25757 0.25934 0.26320 0.26863 0.27238 0.27742 0.28074 0.28655 0.29060 0.30057 0.30274 0.30988 0.31620 0.32268 0.33062 0.33757 0.35122 0.36153 0.36970 0.37398 0.38815 0.39079 0.41122 0.42308 0.42857 0.43854 0.44387 0.45766 0.46969 0.47534 0.49373 0.49639 0.50470 0.51345 0.52953 0.53372 0.54052 0.55166 0.55521 0.56088 0.56680 0.57225 0.57571 0.59668 0.60365 0.60743 0.61028 0.63088 0.63181 0.64974 0.65520 0.67192 0.67805 0.70160 0.78341 0.89887 0.93097 0.93913 0.94669 0.96182 0.97175 0.97372 0.97932 0.99085 0.99525 1.00376 1.01288 1.01818 1.02401 1.03065 1.03461 1.04474 1.04605 1.05146 1.06496 1.06851 1.08105 1.09079 1.10299 1.11633 1.12082 1.13609 1.14870 1.19015 1.21600 1.22510 1.24562 1.25678 1.26905 1.27642 1.28090 1.28981 1.30363 1.31771 1.32185 1.33212 1.34108 1.34281 1.35518 1.37386 1.38316 1.39101 1.39425 1.40517 1.41692 1.42238 1.43291 1.44104 1.44591 1.45435 1.45840 1.47140 1.47525 1.48452 1.49794 1.49998 1.51073 1.53528 1.54497 1.54870 1.55681 1.57977 1.59142 1.60208 1.63144 1.63431 1.66467 1.69298 1.70609 1.72235 1.73984 1.74743 1.75800 1.76523 1.78443 1.79153 1.80045 1.81518 1.84506 1.87832 1.95048 1.99278 2.00174 2.00815 2.01716 2.05464 2.08521 2.12442 2.12977 2.16900 2.19409 2.21181 2.24560 2.25534 2.26429 2.27136 2.28545 2.29235 2.31524 2.34581 2.37958 2.38182 2.41058 2.42759 2.43085 2.50699 2.51608 2.53782 2.55786 2.63409 2.64498 2.65052 2.67468 2.68735 2.69982 2.71321 2.74351 2.75392 2.78310 2.80112 2.80625 2.86881 2.89048 3.04446 3.05169 3.06047 3.08537 3.09731 3.10049 3.11044 3.12113 3.13145 3.13360 3.14916 3.16226 3.17172 3.19659 3.20621 3.21660 3.23551 3.25253 3.27481 3.27761 3.29122 3.30168 3.30835 3.31809 3.32034 3.34420 3.45903 3.61079 3.64714 3.66421 3.66596 3.69289 3.73655 3.73756 3.75229 3.77230 3.78579 3.80430 3.80973 3.81062 3.83495 3.84023 3.87144 3.88522 3.88935 3.89166 3.89637 3.90342 3.90931 3.91407 3.92270 3.92776 3.95360 3.98350 4.08155 4.24021 4.25633 4.38062 4.64536 4.66164 4.99183 4.99537 5.00016 5.00444 5.01616 5.03211 5.03519 5.05945 5.08128 5.33294 5.35873 5.36803 5.36978 5.37923 5.42655 5.43481 5.49512 5.51906 5.60912 5.63118 5.63669 5.65349 5.65406 5.67039 5.68945 5.69627 5.81045 6.33251 6.33663 6.36960 6.40589 6.42789 6.46109 6.52911 6.63638 6.65405 14.55337 49.85934 49.87227 49.88271 49.89203 49.90403 49.92635 49.93052 49.94553 49.95811 66.82540 66.83980 66.85210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.994719 -0.348812 -0.409594 -0.454825 -0.877272 0.520152 0.531789 0.403401 0.308489 0.280211 -0.788033 0.313304 -0.700317 0.376613 0.424311 0.392614 -0.749239 0.402907 -0.749236 0.304241 -0.604984 0.351718 -0.560882 0.269047 0.286163 -0.642416 0.350139 0.334121 -0.619472 0.293189 0.367956 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.994719 -0.348812 -0.409594 -0.454825 0.174668 -0.050418 0.068910 -0.037843 -0.041595 0.026945 -0.005671 0.041845 0.041672 0.00000 -1.08074726e+00 8.40473329e-01 -3.36426963e-01 9.83516370e+01 1.94275679e+00 9.38100557e+01 -5.94806039e-01 -1.05473239e+00 8.67473634e+01 -4.4716 -0.7569 0.0008 0.0009 0.0009 2.1168 30.3111 41.0514 56.7253 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 30.3014 41.0372 56.7237 59.5616 65.7205 75.0520 81.3774 95.4736 105.4870 114.8565 137.0704 141.7120 154.9873 181.6484 195.9287 202.8743 207.6931 215.2814 220.1816 224.1823 243.5213 285.7459 288.5378 309.1732 322.6078 335.3669 337.3809 353.7527 371.5114 389.8630 410.9946 468.8836 474.3852 480.8454 496.1912 501.0902 517.6493 535.5727 547.7654 560.6029 565.0785 580.4202 608.5131 663.9772 694.1437 735.8243 750.4732 753.5262 797.4345 841.2288 877.2586 901.8870 955.7068 1010.9218 1028.2356 1085.9492 1131.1839 1148.3806 1211.4353 1329.9654 1634.5765 1637.4619 1641.2123 1649.3270 1663.8075 1678.6753 1685.3628 1703.7891 1783.3816 2275.3713 3012.0685 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9963608 1.307E-9 3.253E-5 0.2430518 0.2673185 -1012.7290423 -1012.7280981 -1012.8059802 -1.1114075,-0.8063999,1.9178075,4.6150442,1.133839,-0.4976613 C01 [X(B1F3H18O9)] -0.2177897 1.3235249 0.4340998 1.7668899 -0.0501784 0.0619652 -0.0745488 1.983541 0.0512549 0.0661571 0.1161955 1.9005011 -0.4939019 -0.1552076 -0.0953726 -0.1197935 -0.9774617 -0.2196378 -0.0851371 -0.2453677 -0.5993749 -0.8323833 0.0523019 -0.364929 0.0487413 -0.5477532 -0.0163629 -0.3259155 -0.0199614 -0.7539866 -0.5690169 -0.15667 0.0637503 -0.1295479 -0.8584564 0.2386277 0.0402161 0.2440417 -0.8628196 -1.0132876 0.3207686 -0.1446532 0.3050165 -0.8460831 -0.0360162 -0.1553608 -0.1055067 -1.1997831 0.762099 -0.3632263 0.4692101 -0.3962503 0.5906691 -0.4321503 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EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1195,-1.9142,-.2659;-.3237,-3.0774,-.8449;1.1649,-2.0909,.636;.5183,-1.0037,-1.3016;-1.0306,-1.2729,.4877;-1.701,-.7021,-.0883;-.8169,-.8254,1.3538;-.4072,2.2953,-1.1863;2.7672,3.1155,1.321;1.0991,.7614,-1.4438;-.4377,.0154,2.7133;-.7572,-.3351,3.5512;-2.5615,.0631,-.9549;-2.4184,-.3285,-1.8442;.5665,-.0381,2.7225;-2.249,.9917,-1.0015;2.1827,2.3815,1.108;1.2672,2.627,1.4157;-1.3319,2.533,-.8908;-1.6201,3.2797,-1.4252;1.1283,1.7302,-1.4137;1.6808,1.958,-.6427;-1.6168,-1.2407,-3.1743;-1.9094,-2.1415,-3.348;-.7253,-1.3323,-2.8047;-.3717,2.7082,1.7657;-.8766,2.7466,.9324;-.6175,1.8694,2.1919;2.1441,-.0986,2.3772;2.2021,-.8123,1.7253;2.3789,.7298,1.915; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1098.1290153216 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) -0.0342339359 0.000000 1.372902 0.000000 1.392003 2.320017 0.000000 1.435479 2.284266 2.313907 0.000000 1.517101 2.351956 2.347598 2.381777 0.000000 2.194236 2.848108 3.266013 2.547175 1.052205 0.000000 2.164645 3.185817 2.458528 2.977520 0.998077 1.696056 0.000000 4.341031 5.384273 5.003134 3.428346 3.990445 3.444415 4.044671 0.000000 5.901353 7.252377 5.490196 5.376159 5.863052 6.043523 5.327001 4.127502 0.000000 3.083171 4.137628 3.530625 1.863668 3.522058 3.437988 3.743779 2.165251 3.996031 0.000000 3.592904 4.715838 3.364495 4.251030 2.639012 3.155842 1.642774 4.517304 4.671196 4.494398 0.000000 4.222796 5.199404 3.908420 5.061921 3.215447 3.777710 2.252157 5.430100 5.413102 5.440438 0.962844 0.000000 3.401717 3.857828 4.588750 3.277675 2.491944 1.441152 3.027081 3.110808 6.549113 3.758534 4.238851 4.870150 0.000000 3.383238 3.597673 4.700846 3.061787 2.873352 1.933302 3.611043 3.370776 6.983548 3.704214 4.981202 5.645373 0.982255 0.000000 3.556678 4.770371 2.987552 4.138567 3.011606 3.671908 2.099242 4.655326 4.092919 4.275621 1.005680 1.589737 4.828819 5.463443 0.000000 3.820309 4.504349 4.882490 3.424832 2.971712 2.000800 3.301618 2.264028 5.921728 3.385053 4.246629 4.971239 0.980835 1.575336 4.780808 0.000000 4.959524 6.316282 4.610873 4.476102 4.905558 5.101203 4.397944 3.461084 0.962165 3.210962 3.878379 4.689604 5.668973 6.101613 3.327610 5.101151 0.000000 4.976623 6.338879 4.782898 4.596300 4.620613 4.706852 4.033106 3.111943 1.580352 3.418356 3.377973 4.175240 5.181837 5.739812 3.049787 4.569557 0.996558 0.000000 4.719523 5.700466 5.472206 4.012454 4.059094 3.353493 4.072163 0.999351 4.693991 3.058398 4.486353 5.318628 2.759757 3.205864 4.823938 1.796951 4.046032 3.476194 0.000000 5.598778 6.513892 6.391235 4.789107 4.973273 4.201010 5.021966 1.580206 5.178481 3.706242 5.401919 6.210954 3.384356 3.719139 5.743900 2.410413 4.656728 4.102815 0.962407 0.000000 3.951746 5.054200 4.336198 2.803345 4.158679 3.959454 4.239551 1.651966 3.476131 0.969656 4.735445 5.698286 4.074799 4.123421 4.533232 3.481592 2.809738 2.971322 2.640119 3.155139 0.000000 4.192078 5.423536 4.277195 3.249202 4.366741 4.338196 4.239340 2.183875 2.525090 1.553053 4.418639 5.365741 4.656721 4.845142 4.068240 4.062774 1.869772 2.203520 3.077068 3.640771 0.975490 0.000000 3.453513 3.235992 4.793627 2.849853 3.708769 3.133798 4.616970 4.233040 7.642187 3.791972 6.134442 6.840396 2.741969 1.801073 6.401962 3.178714 6.774502 6.659126 4.419969 4.847024 4.411492 5.245452 0.000000 3.696955 3.107437 5.032552 3.372852 4.029839 3.569482 5.003331 5.158937 8.444268 4.593898 6.599790 7.224234 3.318531 2.409844 6.885172 3.929114 7.553680 7.451276 5.312413 5.759349 5.287613 6.083919 0.962894 0.000000 2.738168 2.654709 3.998313 1.978323 3.307059 2.954334 4.190325 3.984992 7.000101 3.092584 5.687430 6.433707 2.956488 2.190185 5.821810 3.312730 6.128405 6.120237 4.355610 4.896386 3.840502 4.614071 0.969414 1.533659 0.000000 5.072891 6.347477 5.164093 4.896706 4.232783 4.102906 3.585217 2.980931 3.196235 4.031585 2.855403 3.549412 4.380942 5.142150 3.055750 3.758737 2.657854 1.677790 2.830125 3.473724 3.648908 3.252020 6.445694 7.213404 6.110530 0.000000 4.914313 6.114211 5.258958 4.582659 4.046969 3.689775 3.597249 2.216488 3.682995 3.672958 3.289938 4.045911 3.687978 4.420698 3.611323 2.950091 3.086066 2.200898 1.891267 2.528835 3.249114 3.105357 5.771558 6.578846 5.534063 0.975118 0.000000 4.571616 5.812092 4.613234 4.663631 3.598568 3.603638 2.829193 3.411511 3.710361 4.170499 1.934322 2.593680 4.116360 4.936110 2.306934 3.692000 3.046002 2.174475 3.233301 4.009723 4.008438 3.650361 6.282380 6.960449 5.935430 0.972407 1.556635 0.000000 3.792261 5.034409 2.821261 4.122573 3.876541 4.607308 3.216018 4.993891 3.440068 4.053588 2.606068 3.138772 5.768102 6.220104 1.616059 5.648356 2.786236 3.020289 5.448615 6.327732 4.329758 3.682927 6.802005 7.306304 6.050372 3.818504 4.394020 3.396127 0.000000 3.084905 4.256389 1.974118 3.469004 3.492025 4.305307 3.041819 4.994384 3.988733 3.706277 2.937665 3.509902 5.535494 5.858779 2.066165 5.522939 3.252911 3.577479 5.524864 6.424917 4.179754 3.681536 6.226850 6.664104 5.418580 4.361153 4.772122 3.919125 0.968317 0.000000 4.105090 5.423651 3.326478 4.100396 4.203837 4.765351 3.598079 4.453306 2.489035 3.594532 3.013378 3.694041 5.752184 6.185945 2.127470 5.476523 1.848765 2.254881 4.989382 5.800950 3.693923 2.921970 6.763810 7.371097 6.013623 3.391422 3.953662 3.217670 0.977180 1.563692 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4412,-1.334,.1665;2.7628,-1.6915,.0646;.5887,-2.3911,.4724;1.3149,-.3039,1.1583;.9879,-.7502,-1.1583;1.2236,.2619,-1.3236;.0613,-.9658,-1.4601;-.6261,2.4612,.5752;-3.9881,.3661,1.7345;-.018,.8088,1.8354;-1.5038,-1.2219,-1.8886;-1.6641,-1.7737,-2.6612;1.5834,1.6508,-1.459;2.347,1.7627,-.8513;-1.8667,-1.707,-1.0858;.862,2.2185,-1.1137;-3.1297,.1953,1.3347;-3.1291,.6176,.432;-.609,2.888,-.3282;-.668,3.8396,-.1964;-.7035,1.4905,1.9097;-1.5549,1.0145,1.922;3.4795,1.4326,.5097;4.3118,.991,.3111;2.9618,.7819,1.008;-2.7603,1.2152,-1.0917;-2.0688,1.8979,-1.0104;-2.3625,.4869,-1.5986;-2.2284,-2.2649,.3871;-1.3618,-2.4751,.7646;-2.5926,-1.5208,.9053; 0.5572337 0.4069401 0.3212061 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= 1.60D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99636079894 -1012.99636080 1 1.009880856703e+03 -4.597796094257e+03 1.476824095370e+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. PT91.800S Thu Sep 29 22:55:50 2022 -24.66397 -24.65776 -24.64397 -19.17715 -19.16480 -19.15471 -19.15461 -19.14676 -19.14255 -19.14080 -19.13533 -19.13531 -6.87806 -1.21481 -1.17455 -1.16550 -1.07838 -1.05528 -1.05020 -1.04293 -1.03931 -1.02808 -1.02570 -1.02249 -1.01626 -0.60847 -0.60078 -0.57858 -0.57295 -0.57132 -0.56252 -0.55852 -0.55638 -0.55253 -0.54689 -0.53269 -0.51407 -0.50801 -0.46607 -0.45646 -0.44110 -0.43880 -0.43333 -0.42717 -0.41898 -0.41380 -0.40802 -0.40290 -0.39996 -0.39286 -0.38521 -0.37940 -0.37289 -0.36437 -0.35424 -0.35269 -0.34675 -0.33969 -0.33625 -0.33507 -0.33188 -0.02132 0.00267 0.01131 0.01846 0.03668 0.05222 0.06510 0.06978 0.07237 0.09053 0.09576 0.10254 0.10578 0.11352 0.11660 0.12580 0.13454 0.13940 0.14638 0.15268 0.15364 0.15972 0.16327 0.17217 0.17810 0.18619 0.19417 0.19752 0.19928 0.20473 0.20895 0.21041 0.21569 0.22227 0.22507 0.23068 0.23523 0.23706 0.24450 0.24642 0.25286 0.25757 0.25934 0.26320 0.26863 0.27238 0.27742 0.28074 0.28655 0.29060 0.30057 0.30274 0.30988 0.31620 0.32268 0.33062 0.33757 0.35122 0.36153 0.36970 0.37398 0.38815 0.39079 0.41122 0.42308 0.42857 0.43854 0.44387 0.45766 0.46969 0.47534 0.49373 0.49639 0.50470 0.51345 0.52953 0.53372 0.54052 0.55166 0.55521 0.56088 0.56680 0.57225 0.57571 0.59668 0.60365 0.60743 0.61028 0.63088 0.63181 0.64974 0.65520 0.67192 0.67805 0.70160 0.78341 0.89887 0.93097 0.93913 0.94669 0.96182 0.97175 0.97372 0.97932 0.99085 0.99525 1.00376 1.01288 1.01818 1.02401 1.03065 1.03461 1.04474 1.04605 1.05146 1.06496 1.06851 1.08105 1.09079 1.10299 1.11633 1.12082 1.13609 1.14870 1.19015 1.21600 1.22510 1.24562 1.25678 1.26905 1.27642 1.28090 1.28981 1.30363 1.31771 1.32185 1.33212 1.34108 1.34281 1.35518 1.37386 1.38316 1.39101 1.39425 1.40517 1.41692 1.42238 1.43291 1.44104 1.44591 1.45435 1.45840 1.47140 1.47525 1.48452 1.49794 1.49998 1.51073 1.53528 1.54497 1.54870 1.55681 1.57977 1.59142 1.60208 1.63144 1.63431 1.66467 1.69297 1.70609 1.72235 1.73984 1.74743 1.75800 1.76523 1.78443 1.79153 1.80045 1.81518 1.84506 1.87832 1.95048 1.99278 2.00174 2.00815 2.01716 2.05464 2.08521 2.12442 2.12977 2.16900 2.19409 2.21181 2.24560 2.25534 2.26429 2.27136 2.28545 2.29235 2.31524 2.34581 2.37958 2.38182 2.41058 2.42759 2.43085 2.50699 2.51608 2.53782 2.55786 2.63409 2.64498 2.65052 2.67468 2.68735 2.69982 2.71321 2.74351 2.75392 2.78310 2.80112 2.80625 2.86881 2.89048 3.04446 3.05169 3.06047 3.08537 3.09731 3.10049 3.11044 3.12113 3.13145 3.13360 3.14916 3.16226 3.17172 3.19659 3.20621 3.21660 3.23551 3.25253 3.27481 3.27761 3.29122 3.30168 3.30835 3.31809 3.32034 3.34420 3.45903 3.61079 3.64714 3.66421 3.66596 3.69289 3.73655 3.73756 3.75229 3.77230 3.78579 3.80430 3.80973 3.81062 3.83495 3.84023 3.87144 3.88522 3.88935 3.89166 3.89637 3.90342 3.90931 3.91407 3.92270 3.92776 3.95360 3.98350 4.08156 4.24021 4.25633 4.38062 4.64536 4.66164 4.99183 4.99537 5.00016 5.00444 5.01616 5.03211 5.03519 5.05945 5.08128 5.33294 5.35873 5.36803 5.36978 5.37923 5.42655 5.43481 5.49512 5.51906 5.60912 5.63118 5.63669 5.65349 5.65406 5.67039 5.68945 5.69627 5.81045 6.33251 6.33663 6.36960 6.40589 6.42789 6.46109 6.52911 6.63638 6.65405 14.55337 49.85934 49.87227 49.88271 49.89202 49.90403 49.92635 49.93052 49.94553 49.95811 66.82540 66.83980 66.85210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.994718 -0.348812 -0.409594 -0.454825 -0.877273 0.520152 0.531789 0.403401 0.308488 0.280211 -0.788033 0.313304 -0.700317 0.376613 0.424311 0.392614 -0.749239 0.402907 -0.749236 0.304241 -0.604985 0.351718 -0.560882 0.269047 0.286163 -0.642416 0.350139 0.334121 -0.619472 0.293189 0.367956 -0.00000 -2.7470 2.1363 -0.8551 3.5834 -75.6751 -82.3903 -80.2029 1.9767 -2.7563 4.8066 3.7477 -2.9676 -0.7801 1.9767 -2.7563 4.8066 12.4340 55.9493 -13.2250 -18.4428 11.5240 31.9568 -22.3028 -33.6964 -14.0540 -15.8195 -1746.7882 -1211.0040 -676.5580 6.6823 -142.5990 -72.4459 10.9523 34.1009 33.8413 -694.0565 -432.4244 -349.3083 38.5327 9.3869 19.5598 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-073 LAMSABHI 29-Sep-2022 0 Wavefunction 9Agua-BF3 CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9963608 RMSD=2.079e-09 Dipole=-0.2177892,1.3235246,0.4340999 Quadrupole=-1.111407,-0.8063993,1.9178063,4.6150419,1.133839,-0.4976585 PG=C01 [X(B1F3H18O9)] 0 0.1194496147 -1.9141607302 -0.2658979145 0 -0.3237085238 -3.0774417773 -0.8449046708 0 1.1649492504 -2.0908533943 0.6359799279 0 0.5182739174 -1.0037014332 -1.3015637109 0 -1.0305595211 -1.2729453011 0.4877054331 0 -1.7009809448 -0.70207222 -0.0882923835 0 -0.8168794971 -0.825396216 1.3538452616 0 -0.4072353834 2.2953458204 -1.1863369979 0 2.767164739 3.1154775805 1.3210196373 0 1.0991141149 0.7614190092 -1.4438089946 0 -0.4376989694 0.0153844412 2.7132632363 0 -0.7572297287 -0.3351290157 3.5511823276 0 -2.5614723931 0.0631250844 -0.9548647967 0 -2.4184088426 -0.3284799249 -1.8442489417 0 0.566515732 -0.0380939953 2.7224902035 0 -2.2490148083 0.991687874 -1.0015479625 0 2.1827153809 2.3814538395 1.107969398 0 1.2671986741 2.6269560057 1.4156804618 0 -1.3318507234 2.5329817768 -0.8908394296 0 -1.6200894562 3.2797154546 -1.4251936036 0 1.1283045699 1.7301672208 -1.4136716208 0 1.6808184819 1.9580048158 -0.6426988461 0 -1.6167509129 -1.2407098862 -3.1743037969 0 -1.9093975035 -2.1414530946 -3.348039275 0 -0.7252573979 -1.3323176582 -2.8046953137 0 -0.3716731191 2.7081547744 1.7656583294 0 -0.8766393503 2.7465754366 0.9323584754 0 -0.6174549981 1.8694400204 2.1919495762 0 2.1440914892 -0.0986126024 2.3771780979 0 2.2021455858 -0.812282867 1.7253028033 0 2.3788528485 0.7297625623 1.9150493519 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1195,-1.9142,-.2659;-.3237,-3.0774,-.8449;1.1649,-2.0909,.636;.5183,-1.0037,-1.3016;-1.0306,-1.2729,.4877;-1.701,-.7021,-.0883;-.8169,-.8254,1.3538;-.4072,2.2953,-1.1863;2.7672,3.1155,1.321;1.0991,.7614,-1.4438;-.4377,.0154,2.7133;-.7572,-.3351,3.5512;-2.5615,.0631,-.9549;-2.4184,-.3285,-1.8442;.5665,-.0381,2.7225;-2.249,.9917,-1.0015;2.1827,2.3815,1.108;1.2672,2.627,1.4157;-1.3319,2.533,-.8908;-1.6201,3.2797,-1.4252;1.1283,1.7302,-1.4137;1.6808,1.958,-.6427;-1.6168,-1.2407,-3.1743;-1.9094,-2.1415,-3.348;-.7253,-1.3323,-2.8047;-.3717,2.7082,1.7657;-.8766,2.7466,.9324;-.6175,1.8694,2.1919;2.1441,-.0986,2.3772;2.2021,-.8123,1.7253;2.3789,.7298,1.915; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1098.1290153216 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) -0.0342339359 0.000000 1.372902 0.000000 1.392003 2.320017 0.000000 1.435479 2.284266 2.313907 0.000000 1.517101 2.351956 2.347598 2.381777 0.000000 2.194236 2.848108 3.266013 2.547175 1.052205 0.000000 2.164645 3.185817 2.458528 2.977520 0.998077 1.696056 0.000000 4.341031 5.384273 5.003134 3.428346 3.990445 3.444415 4.044671 0.000000 5.901353 7.252377 5.490196 5.376159 5.863052 6.043523 5.327001 4.127502 0.000000 3.083171 4.137628 3.530625 1.863668 3.522058 3.437988 3.743779 2.165251 3.996031 0.000000 3.592904 4.715838 3.364495 4.251030 2.639012 3.155842 1.642774 4.517304 4.671196 4.494398 0.000000 4.222796 5.199404 3.908420 5.061921 3.215447 3.777710 2.252157 5.430100 5.413102 5.440438 0.962844 0.000000 3.401717 3.857828 4.588750 3.277675 2.491944 1.441152 3.027081 3.110808 6.549113 3.758534 4.238851 4.870150 0.000000 3.383238 3.597673 4.700846 3.061787 2.873352 1.933302 3.611043 3.370776 6.983548 3.704214 4.981202 5.645373 0.982255 0.000000 3.556678 4.770371 2.987552 4.138567 3.011606 3.671908 2.099242 4.655326 4.092919 4.275621 1.005680 1.589737 4.828819 5.463443 0.000000 3.820309 4.504349 4.882490 3.424832 2.971712 2.000800 3.301618 2.264028 5.921728 3.385053 4.246629 4.971239 0.980835 1.575336 4.780808 0.000000 4.959524 6.316282 4.610873 4.476102 4.905558 5.101203 4.397944 3.461084 0.962165 3.210962 3.878379 4.689604 5.668973 6.101613 3.327610 5.101151 0.000000 4.976623 6.338879 4.782898 4.596300 4.620613 4.706852 4.033106 3.111943 1.580352 3.418356 3.377973 4.175240 5.181837 5.739812 3.049787 4.569557 0.996558 0.000000 4.719523 5.700466 5.472206 4.012454 4.059094 3.353493 4.072163 0.999351 4.693991 3.058398 4.486353 5.318628 2.759757 3.205864 4.823938 1.796951 4.046032 3.476194 0.000000 5.598778 6.513892 6.391235 4.789107 4.973273 4.201010 5.021966 1.580206 5.178481 3.706242 5.401919 6.210954 3.384356 3.719139 5.743900 2.410413 4.656728 4.102815 0.962407 0.000000 3.951746 5.054200 4.336198 2.803345 4.158679 3.959454 4.239551 1.651966 3.476131 0.969656 4.735445 5.698286 4.074799 4.123421 4.533232 3.481592 2.809738 2.971322 2.640119 3.155139 0.000000 4.192078 5.423536 4.277195 3.249202 4.366741 4.338196 4.239340 2.183875 2.525090 1.553053 4.418639 5.365741 4.656721 4.845142 4.068240 4.062774 1.869772 2.203520 3.077068 3.640771 0.975490 0.000000 3.453513 3.235992 4.793627 2.849853 3.708769 3.133798 4.616970 4.233040 7.642187 3.791972 6.134442 6.840396 2.741969 1.801073 6.401962 3.178714 6.774502 6.659126 4.419969 4.847024 4.411492 5.245452 0.000000 3.696955 3.107437 5.032552 3.372852 4.029839 3.569482 5.003331 5.158937 8.444268 4.593898 6.599790 7.224234 3.318531 2.409844 6.885172 3.929114 7.553680 7.451276 5.312413 5.759349 5.287613 6.083919 0.962894 0.000000 2.738168 2.654709 3.998313 1.978323 3.307059 2.954334 4.190325 3.984992 7.000101 3.092584 5.687430 6.433707 2.956488 2.190185 5.821810 3.312730 6.128405 6.120237 4.355610 4.896386 3.840502 4.614071 0.969414 1.533659 0.000000 5.072891 6.347477 5.164093 4.896706 4.232783 4.102906 3.585217 2.980931 3.196235 4.031585 2.855403 3.549412 4.380942 5.142150 3.055750 3.758737 2.657854 1.677790 2.830125 3.473724 3.648908 3.252020 6.445694 7.213404 6.110530 0.000000 4.914313 6.114211 5.258958 4.582659 4.046969 3.689775 3.597249 2.216488 3.682995 3.672958 3.289938 4.045911 3.687978 4.420698 3.611323 2.950091 3.086066 2.200898 1.891267 2.528835 3.249114 3.105357 5.771558 6.578846 5.534063 0.975118 0.000000 4.571616 5.812092 4.613234 4.663631 3.598568 3.603638 2.829193 3.411511 3.710361 4.170499 1.934322 2.593680 4.116360 4.936110 2.306934 3.692000 3.046002 2.174475 3.233301 4.009723 4.008438 3.650361 6.282380 6.960449 5.935430 0.972407 1.556635 0.000000 3.792261 5.034409 2.821261 4.122573 3.876541 4.607308 3.216018 4.993891 3.440068 4.053588 2.606068 3.138772 5.768102 6.220104 1.616059 5.648356 2.786236 3.020289 5.448615 6.327732 4.329758 3.682927 6.802005 7.306304 6.050372 3.818504 4.394020 3.396127 0.000000 3.084905 4.256389 1.974118 3.469004 3.492025 4.305307 3.041819 4.994384 3.988733 3.706277 2.937665 3.509902 5.535494 5.858779 2.066165 5.522939 3.252911 3.577479 5.524864 6.424917 4.179754 3.681536 6.226850 6.664104 5.418580 4.361153 4.772122 3.919125 0.968317 0.000000 4.105090 5.423651 3.326478 4.100396 4.203837 4.765351 3.598079 4.453306 2.489035 3.594532 3.013378 3.694041 5.752184 6.185945 2.127470 5.476523 1.848765 2.254881 4.989382 5.800950 3.693923 2.921970 6.763810 7.371097 6.013623 3.391422 3.953662 3.217670 0.977180 1.563692 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4412,-1.334,.1665;2.7628,-1.6915,.0646;.5887,-2.3911,.4724;1.3149,-.3039,1.1583;.9879,-.7502,-1.1583;1.2236,.2619,-1.3236;.0613,-.9658,-1.4601;-.6261,2.4612,.5752;-3.9881,.3661,1.7345;-.018,.8088,1.8354;-1.5038,-1.2219,-1.8886;-1.6641,-1.7737,-2.6612;1.5834,1.6508,-1.459;2.347,1.7627,-.8513;-1.8667,-1.707,-1.0858;.862,2.2185,-1.1137;-3.1297,.1953,1.3347;-3.1291,.6176,.432;-.609,2.888,-.3282;-.668,3.8396,-.1964;-.7035,1.4905,1.9097;-1.5549,1.0145,1.922;3.4795,1.4326,.5097;4.3118,.991,.3111;2.9618,.7819,1.008;-2.7603,1.2152,-1.0917;-2.0688,1.8979,-1.0104;-2.3625,.4869,-1.5986;-2.2284,-2.2649,.3871;-1.3618,-2.4751,.7646;-2.5926,-1.5208,.9053; 0.5572337 0.4069401 0.3212061 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= 1.60D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99636079894 -1012.99636080 1 1.009880856703e+03 -4.597796094257e+03 1.476824095370e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.6416 162.25 0.0709 0.000 61 62 0.68928 -1012.71553853 2 Singlet-A 7.7214 160.57 0.0166 0.000 59 62 -0.21569 60 62 0.64951 3 Singlet-A 7.8137 158.68 0.0294 0.000 58 62 0.14400 59 62 0.58044 59 63 -0.26155 60 62 0.20687 4 Singlet-A 7.8439 158.06 0.0601 0.000 58 62 0.66256 58 63 0.12786 59 62 -0.14205 5 Singlet-A 8.0501 154.02 0.0708 0.000 56 62 -0.11425 57 62 0.59625 57 63 -0.19702 59 62 0.10664 59 63 0.20438 6 Singlet-A 8.1183 152.72 0.0262 0.000 55 62 -0.13441 55 65 0.10962 56 62 0.62832 56 64 0.11942 7 Singlet-A 8.1494 152.14 0.0300 0.000 55 62 0.62606 55 64 0.14481 56 62 0.12042 56 65 0.13414 8 Singlet-A 8.3812 147.93 0.0250 0.000 54 62 0.31894 57 62 -0.24571 57 63 -0.10015 59 62 0.24307 59 63 0.41282 60 63 0.14176 9 Singlet-A 8.3925 147.73 0.0507 0.000 54 62 0.52148 54 63 0.13153 54 64 -0.12072 57 62 0.18891 59 62 -0.12470 59 63 -0.24359 60 63 -0.13238 10 Singlet-A 8.4813 146.18 0.0021 0.000 60 63 0.12698 61 63 0.64913 61 65 -0.16905 11 Singlet-A 8.5596 144.85 0.0068 0.000 54 62 0.12022 59 63 -0.17164 60 63 0.51253 60 64 -0.17505 60 65 -0.10164 61 64 0.34520 12 Singlet-A 8.6386 143.52 0.0225 0.000 57 63 -0.11243 60 63 -0.32285 60 64 -0.12410 60 65 0.14080 61 64 0.49854 61 65 -0.19343 13 Singlet-A 8.6814 142.82 0.0131 0.000 53 62 0.20633 54 62 -0.11588 57 63 -0.25482 58 63 -0.23312 58 64 0.23053 59 63 -0.13141 59 65 0.11575 60 64 0.40293 60 65 -0.10105 61 64 0.16858 14 Singlet-A 8.6922 142.64 0.0031 0.000 53 62 -0.21123 57 62 0.11567 57 63 0.39714 58 63 -0.29530 58 64 0.19459 59 63 0.22207 59 64 -0.19314 60 64 0.12033 61 64 0.12299 15 Singlet-A 8.7262 142.08 0.0038 0.000 57 63 0.12794 58 63 0.44817 58 64 -0.17362 59 64 -0.16497 60 64 0.36128 61 64 0.17199 16 Singlet-A 8.7653 141.45 0.0106 0.000 53 62 0.25991 57 63 0.10793 58 63 -0.10529 58 64 -0.16805 60 65 0.22239 61 63 0.14974 61 64 0.11814 61 65 0.49787 17 Singlet-A 8.7992 140.90 0.0055 0.000 53 62 0.49442 57 63 0.23923 58 63 0.14320 58 64 0.23586 58 65 -0.12179 60 64 -0.12602 61 65 -0.19002 18 Singlet-A 8.8162 140.63 0.0009 0.000 53 62 -0.18704 57 63 -0.10066 58 63 0.23495 58 64 0.45444 58 65 -0.20592 60 64 -0.14304 61 63 0.11206 61 65 0.27905 19 Singlet-A 8.8448 140.18 0.0067 0.000 55 62 0.10190 56 62 0.10548 56 63 0.14725 56 65 -0.13144 57 63 0.13025 57 64 0.16591 57 65 0.11627 58 65 -0.14320 59 63 -0.10389 59 64 0.34041 60 64 0.14641 60 65 0.35172 20 Singlet-A 8.8812 139.60 0.0096 0.000 56 63 -0.13777 56 64 0.10963 56 65 0.14549 57 63 0.21009 59 64 0.42049 59 65 0.20277 60 63 -0.11841 60 64 0.10175 60 65 -0.20420 61 65 0.12192 PT6580.300S Thu Sep 29 23:09:45 2022 -24.66397 -24.65776 -24.64397 -19.17715 -19.16480 -19.15471 -19.15461 -19.14676 -19.14255 -19.14080 -19.13533 -19.13531 -6.87806 -1.21481 -1.17455 -1.16550 -1.07838 -1.05528 -1.05020 -1.04293 -1.03931 -1.02808 -1.02570 -1.02249 -1.01626 -0.60847 -0.60078 -0.57858 -0.57295 -0.57132 -0.56252 -0.55852 -0.55638 -0.55253 -0.54689 -0.53269 -0.51407 -0.50801 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0.94669 0.96182 0.97175 0.97372 0.97932 0.99085 0.99525 1.00376 1.01288 1.01818 1.02401 1.03065 1.03461 1.04474 1.04605 1.05146 1.06496 1.06851 1.08105 1.09079 1.10299 1.11633 1.12082 1.13609 1.14870 1.19015 1.21600 1.22510 1.24562 1.25678 1.26905 1.27642 1.28090 1.28981 1.30363 1.31771 1.32185 1.33212 1.34108 1.34281 1.35518 1.37386 1.38316 1.39101 1.39425 1.40517 1.41692 1.42238 1.43291 1.44104 1.44591 1.45435 1.45840 1.47140 1.47525 1.48452 1.49794 1.49998 1.51073 1.53528 1.54497 1.54870 1.55681 1.57977 1.59142 1.60208 1.63144 1.63431 1.66467 1.69297 1.70609 1.72235 1.73984 1.74743 1.75800 1.76523 1.78443 1.79153 1.80045 1.81518 1.84506 1.87832 1.95048 1.99278 2.00174 2.00815 2.01716 2.05464 2.08521 2.12442 2.12977 2.16900 2.19409 2.21181 2.24560 2.25534 2.26429 2.27136 2.28545 2.29235 2.31524 2.34581 2.37958 2.38182 2.41058 2.42759 2.43085 2.50699 2.51608 2.53782 2.55786 2.63409 2.64498 2.65052 2.67468 2.68735 2.69982 2.71321 2.74351 2.75392 2.78310 2.80112 2.80625 2.86881 2.89048 3.04446 3.05169 3.06047 3.08537 3.09731 3.10049 3.11044 3.12113 3.13145 3.13360 3.14916 3.16226 3.17172 3.19659 3.20621 3.21660 3.23551 3.25253 3.27481 3.27761 3.29122 3.30168 3.30835 3.31809 3.32034 3.34420 3.45903 3.61079 3.64714 3.66421 3.66596 3.69289 3.73655 3.73756 3.75229 3.77230 3.78579 3.80430 3.80973 3.81062 3.83495 3.84023 3.87144 3.88522 3.88935 3.89166 3.89637 3.90342 3.90931 3.91407 3.92270 3.92776 3.95360 3.98350 4.08156 4.24021 4.25633 4.38062 4.64536 4.66164 4.99183 4.99537 5.00016 5.00444 5.01616 5.03211 5.03519 5.05945 5.08128 5.33294 5.35873 5.36803 5.36978 5.37923 5.42655 5.43481 5.49512 5.51906 5.60912 5.63118 5.63669 5.65349 5.65406 5.67039 5.68945 5.69627 5.81045 6.33251 6.33663 6.36960 6.40589 6.42789 6.46109 6.52911 6.63638 6.65405 14.55337 49.85934 49.87227 49.88271 49.89202 49.90403 49.92635 49.93052 49.94553 49.95811 66.82540 66.83980 66.85210 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.994718 -0.348812 -0.409594 -0.454825 -0.877273 0.520152 0.531789 0.403401 0.308488 0.280211 -0.788033 0.313304 -0.700317 0.376613 0.424311 0.392614 -0.749239 0.402907 -0.749236 0.304241 -0.604985 0.351718 -0.560882 0.269047 0.286163 -0.642416 0.350139 0.334121 -0.619472 0.293189 0.367956 -0.00000 -2.7470 2.1363 -0.8551 3.5834 -75.6751 -82.3903 -80.2029 1.9767 -2.7563 4.8066 3.7477 -2.9676 -0.7801 1.9767 -2.7563 4.8066 12.4340 55.9493 -13.2250 -18.4428 11.5240 31.9568 -22.3028 -33.6964 -14.0540 -15.8195 -1746.7882 -1211.0040 -676.5580 6.6823 -142.5990 -72.4459 10.9523 34.1009 33.8413 -694.0565 -432.4244 -349.3083 38.5327 9.3869 19.5598 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-073 LAMSABHI 29-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9963608 RMSD=2.079e-09 PG=C01 [X(B1F3H18O9)] 0 0.1194496147 -1.9141607302 -0.2658979145 0 -0.3237085238 -3.0774417773 -0.8449046708 0 1.1649492504 -2.0908533943 0.6359799279 0 0.5182739174 -1.0037014332 -1.3015637109 0 -1.0305595211 -1.2729453011 0.4877054331 0 -1.7009809448 -0.70207222 -0.0882923835 0 -0.8168794971 -0.825396216 1.3538452616 0 -0.4072353834 2.2953458204 -1.1863369979 0 2.767164739 3.1154775805 1.3210196373 0 1.0991141149 0.7614190092 -1.4438089946 0 -0.4376989694 0.0153844412 2.7132632363 0 -0.7572297287 -0.3351290157 3.5511823276 0 -2.5614723931 0.0631250844 -0.9548647967 0 -2.4184088426 -0.3284799249 -1.8442489417 0 0.566515732 -0.0380939953 2.7224902035 0 -2.2490148083 0.991687874 -1.0015479625 0 2.1827153809 2.3814538395 1.107969398 0 1.2671986741 2.6269560057 1.4156804618 0 -1.3318507234 2.5329817768 -0.8908394296 0 -1.6200894562 3.2797154546 -1.4251936036 0 1.1283045699 1.7301672208 -1.4136716208 0 1.6808184819 1.9580048158 -0.6426988461 0 -1.6167509129 -1.2407098862 -3.1743037969 0 -1.9093975035 -2.1414530946 -3.348039275 0 -0.7252573979 -1.3323176582 -2.8046953137 0 -0.3716731191 2.7081547744 1.7656583294 0 -0.8766393503 2.7465754366 0.9323584754 0 -0.6174549981 1.8694400204 2.1919495762 0 2.1440914892 -0.0986126024 2.3771780979 0 2.2021455858 -0.812282867 1.7253028033 0 2.3788528485 0.7297625623 1.9150493519 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1195,-1.9142,-.2659;-.3237,-3.0774,-.8449;1.1649,-2.0909,.636;.5183,-1.0037,-1.3016;-1.0306,-1.2729,.4877;-1.701,-.7021,-.0883;-.8169,-.8254,1.3538;-.4072,2.2953,-1.1863;2.7672,3.1155,1.321;1.0991,.7614,-1.4438;-.4377,.0154,2.7133;-.7572,-.3351,3.5512;-2.5615,.0631,-.9549;-2.4184,-.3285,-1.8442;.5665,-.0381,2.7225;-2.249,.9917,-1.0015;2.1827,2.3815,1.108;1.2672,2.627,1.4157;-1.3319,2.533,-.8908;-1.6201,3.2797,-1.4252;1.1283,1.7302,-1.4137;1.6808,1.958,-.6427;-1.6168,-1.2407,-3.1743;-1.9094,-2.1415,-3.348;-.7253,-1.3323,-2.8047;-.3717,2.7082,1.7657;-.8766,2.7466,.9324;-.6175,1.8694,2.1919;2.1441,-.0986,2.3772;2.2021,-.8123,1.7253;2.3789,.7298,1.915; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1098.1290153216 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) -0.0342339359 0.000000 1.372902 0.000000 1.392003 2.320017 0.000000 1.435479 2.284266 2.313907 0.000000 1.517101 2.351956 2.347598 2.381777 0.000000 2.194236 2.848108 3.266013 2.547175 1.052205 0.000000 2.164645 3.185817 2.458528 2.977520 0.998077 1.696056 0.000000 4.341031 5.384273 5.003134 3.428346 3.990445 3.444415 4.044671 0.000000 5.901353 7.252377 5.490196 5.376159 5.863052 6.043523 5.327001 4.127502 0.000000 3.083171 4.137628 3.530625 1.863668 3.522058 3.437988 3.743779 2.165251 3.996031 0.000000 3.592904 4.715838 3.364495 4.251030 2.639012 3.155842 1.642774 4.517304 4.671196 4.494398 0.000000 4.222796 5.199404 3.908420 5.061921 3.215447 3.777710 2.252157 5.430100 5.413102 5.440438 0.962844 0.000000 3.401717 3.857828 4.588750 3.277675 2.491944 1.441152 3.027081 3.110808 6.549113 3.758534 4.238851 4.870150 0.000000 3.383238 3.597673 4.700846 3.061787 2.873352 1.933302 3.611043 3.370776 6.983548 3.704214 4.981202 5.645373 0.982255 0.000000 3.556678 4.770371 2.987552 4.138567 3.011606 3.671908 2.099242 4.655326 4.092919 4.275621 1.005680 1.589737 4.828819 5.463443 0.000000 3.820309 4.504349 4.882490 3.424832 2.971712 2.000800 3.301618 2.264028 5.921728 3.385053 4.246629 4.971239 0.980835 1.575336 4.780808 0.000000 4.959524 6.316282 4.610873 4.476102 4.905558 5.101203 4.397944 3.461084 0.962165 3.210962 3.878379 4.689604 5.668973 6.101613 3.327610 5.101151 0.000000 4.976623 6.338879 4.782898 4.596300 4.620613 4.706852 4.033106 3.111943 1.580352 3.418356 3.377973 4.175240 5.181837 5.739812 3.049787 4.569557 0.996558 0.000000 4.719523 5.700466 5.472206 4.012454 4.059094 3.353493 4.072163 0.999351 4.693991 3.058398 4.486353 5.318628 2.759757 3.205864 4.823938 1.796951 4.046032 3.476194 0.000000 5.598778 6.513892 6.391235 4.789107 4.973273 4.201010 5.021966 1.580206 5.178481 3.706242 5.401919 6.210954 3.384356 3.719139 5.743900 2.410413 4.656728 4.102815 0.962407 0.000000 3.951746 5.054200 4.336198 2.803345 4.158679 3.959454 4.239551 1.651966 3.476131 0.969656 4.735445 5.698286 4.074799 4.123421 4.533232 3.481592 2.809738 2.971322 2.640119 3.155139 0.000000 4.192078 5.423536 4.277195 3.249202 4.366741 4.338196 4.239340 2.183875 2.525090 1.553053 4.418639 5.365741 4.656721 4.845142 4.068240 4.062774 1.869772 2.203520 3.077068 3.640771 0.975490 0.000000 3.453513 3.235992 4.793627 2.849853 3.708769 3.133798 4.616970 4.233040 7.642187 3.791972 6.134442 6.840396 2.741969 1.801073 6.401962 3.178714 6.774502 6.659126 4.419969 4.847024 4.411492 5.245452 0.000000 3.696955 3.107437 5.032552 3.372852 4.029839 3.569482 5.003331 5.158937 8.444268 4.593898 6.599790 7.224234 3.318531 2.409844 6.885172 3.929114 7.553680 7.451276 5.312413 5.759349 5.287613 6.083919 0.962894 0.000000 2.738168 2.654709 3.998313 1.978323 3.307059 2.954334 4.190325 3.984992 7.000101 3.092584 5.687430 6.433707 2.956488 2.190185 5.821810 3.312730 6.128405 6.120237 4.355610 4.896386 3.840502 4.614071 0.969414 1.533659 0.000000 5.072891 6.347477 5.164093 4.896706 4.232783 4.102906 3.585217 2.980931 3.196235 4.031585 2.855403 3.549412 4.380942 5.142150 3.055750 3.758737 2.657854 1.677790 2.830125 3.473724 3.648908 3.252020 6.445694 7.213404 6.110530 0.000000 4.914313 6.114211 5.258958 4.582659 4.046969 3.689775 3.597249 2.216488 3.682995 3.672958 3.289938 4.045911 3.687978 4.420698 3.611323 2.950091 3.086066 2.200898 1.891267 2.528835 3.249114 3.105357 5.771558 6.578846 5.534063 0.975118 0.000000 4.571616 5.812092 4.613234 4.663631 3.598568 3.603638 2.829193 3.411511 3.710361 4.170499 1.934322 2.593680 4.116360 4.936110 2.306934 3.692000 3.046002 2.174475 3.233301 4.009723 4.008438 3.650361 6.282380 6.960449 5.935430 0.972407 1.556635 0.000000 3.792261 5.034409 2.821261 4.122573 3.876541 4.607308 3.216018 4.993891 3.440068 4.053588 2.606068 3.138772 5.768102 6.220104 1.616059 5.648356 2.786236 3.020289 5.448615 6.327732 4.329758 3.682927 6.802005 7.306304 6.050372 3.818504 4.394020 3.396127 0.000000 3.084905 4.256389 1.974118 3.469004 3.492025 4.305307 3.041819 4.994384 3.988733 3.706277 2.937665 3.509902 5.535494 5.858779 2.066165 5.522939 3.252911 3.577479 5.524864 6.424917 4.179754 3.681536 6.226850 6.664104 5.418580 4.361153 4.772122 3.919125 0.968317 0.000000 4.105090 5.423651 3.326478 4.100396 4.203837 4.765351 3.598079 4.453306 2.489035 3.594532 3.013378 3.694041 5.752184 6.185945 2.127470 5.476523 1.848765 2.254881 4.989382 5.800950 3.693923 2.921970 6.763810 7.371097 6.013623 3.391422 3.953662 3.217670 0.977180 1.563692 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4412,-1.334,.1665;2.7628,-1.6915,.0646;.5887,-2.3911,.4724;1.3149,-.3039,1.1583;.9879,-.7502,-1.1583;1.2236,.2619,-1.3236;.0613,-.9658,-1.4601;-.6261,2.4612,.5752;-3.9881,.3661,1.7345;-.018,.8088,1.8354;-1.5038,-1.2219,-1.8886;-1.6641,-1.7737,-2.6612;1.5834,1.6508,-1.459;2.347,1.7627,-.8513;-1.8667,-1.707,-1.0858;.862,2.2185,-1.1137;-3.1297,.1953,1.3347;-3.1291,.6176,.432;-.609,2.888,-.3282;-.668,3.8396,-.1964;-.7035,1.4905,1.9097;-1.5549,1.0145,1.922;3.4795,1.4326,.5097;4.3118,.991,.3111;2.9618,.7819,1.008;-2.7603,1.2152,-1.0917;-2.0688,1.8979,-1.0104;-2.3625,.4869,-1.5986;-2.2284,-2.2649,.3871;-1.3618,-2.4751,.7646;-2.5926,-1.5208,.9053; 0.5572337 0.4069401 0.3212061 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= 3.40D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00350486967 -1013.04667650692 -0.043171637247 -1013.04689911629 -0.000222609366 -1013.04720489646 -0.000305780170 -1013.04722349320 -0.000018596742 -1013.04722492591 -0.000001432708 -1013.04722502928 -0.000000103378 -1013.04722504542 -0.000000016135 -1013.04722504568 -0.000000000265 -1013.04722504579 -0.000000000103 -1013.04722505 10 1.009736122778e+03 -4.598080419009e+03 1.477202289800e+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. PT3222.400S Thu Sep 29 23:16:28 2022 -24.65991 -24.65430 -24.64070 -19.17332 -19.16238 -19.15263 -19.15258 -19.14536 -19.14124 -19.13932 -19.13442 -19.13381 -6.86582 -1.20917 -1.16962 -1.16064 -1.07426 -1.05216 -1.04739 -1.03997 -1.03646 -1.02532 -1.02298 -1.01971 -1.01359 -0.60361 -0.59614 -0.57525 -0.56976 -0.56833 -0.55945 -0.55551 -0.55299 -0.54972 -0.54454 -0.52870 -0.50953 -0.50364 -0.46437 -0.45458 -0.43920 -0.43653 -0.43101 -0.42513 -0.41724 -0.41255 -0.40641 -0.40157 -0.39795 -0.39117 -0.38398 -0.37718 -0.37106 -0.36246 -0.35258 -0.35109 -0.34572 -0.33869 -0.33556 -0.33431 -0.33119 -0.02075 0.00281 0.01084 0.01808 0.03620 0.05160 0.06379 0.06934 0.07174 0.09017 0.09531 0.10251 0.10552 0.11226 0.11583 0.12378 0.13231 0.13767 0.14496 0.15161 0.15238 0.15913 0.16126 0.17117 0.17559 0.18282 0.18965 0.19215 0.19479 0.20196 0.20436 0.20780 0.21328 0.21828 0.22091 0.22921 0.23241 0.23354 0.24088 0.24330 0.24980 0.25461 0.25654 0.26107 0.26364 0.26890 0.27148 0.27481 0.27844 0.28470 0.28726 0.29801 0.30057 0.30377 0.30963 0.32209 0.32632 0.33852 0.34996 0.35428 0.36476 0.37269 0.38378 0.39444 0.40546 0.41120 0.41617 0.42167 0.42821 0.43494 0.44213 0.45007 0.45424 0.46767 0.47666 0.48901 0.49600 0.50009 0.50323 0.50384 0.51625 0.51969 0.52437 0.53263 0.53846 0.54513 0.54984 0.55266 0.56418 0.57366 0.58164 0.59122 0.59492 0.60930 0.62743 0.62946 0.63751 0.64088 0.65731 0.66070 0.66727 0.67891 0.69633 0.70103 0.71163 0.72126 0.72601 0.73390 0.74712 0.75402 0.76431 0.77702 0.79023 0.79663 0.80029 0.81025 0.81398 0.82854 0.84331 0.84796 0.85029 0.85420 0.86705 0.87198 0.87705 0.88603 0.89133 0.89882 0.90027 0.90688 0.91966 0.92173 0.92909 0.93479 0.94544 0.94794 0.95260 0.96280 0.96962 0.97912 0.98826 0.99846 1.00145 1.00718 1.01082 1.01267 1.02282 1.03265 1.04175 1.04435 1.05224 1.05731 1.06787 1.07142 1.08436 1.08825 1.09092 1.09758 1.10199 1.12429 1.12964 1.13215 1.13421 1.14014 1.14582 1.16526 1.16799 1.18050 1.18280 1.19158 1.19770 1.20460 1.22019 1.22875 1.23356 1.24278 1.25157 1.25606 1.27109 1.27334 1.27725 1.28535 1.29206 1.29907 1.30614 1.32094 1.32969 1.33550 1.34064 1.35317 1.35650 1.36317 1.37691 1.38373 1.39462 1.40213 1.40743 1.41479 1.42145 1.42348 1.42542 1.43710 1.44480 1.45487 1.46722 1.47848 1.48945 1.49673 1.50754 1.51836 1.52339 1.53140 1.53977 1.54643 1.54989 1.56078 1.57906 1.58730 1.59378 1.60163 1.61272 1.62242 1.63945 1.64720 1.66161 1.67520 1.69063 1.70118 1.71412 1.72173 1.73212 1.73898 1.75307 1.76409 1.77132 1.79347 1.80675 1.82170 1.83795 1.86104 1.87851 1.90013 1.92359 1.94442 1.96658 1.97630 1.98688 2.01844 2.03620 2.04953 2.06208 2.07829 2.09911 2.11743 2.15228 2.17225 2.17866 2.18343 2.20329 2.24222 2.24446 2.26410 2.26907 2.28202 2.31790 2.34940 2.38215 2.41865 2.50743 2.58425 2.59163 2.60668 2.66549 2.71586 2.71948 2.73343 2.74116 2.75923 2.77479 2.77997 2.80867 2.81047 2.82584 2.83532 2.84137 2.85379 2.86510 2.87841 2.93655 2.99114 3.00778 3.01575 3.07821 3.11528 3.13117 3.13842 3.15591 3.17142 3.18892 3.19203 3.21545 3.22398 3.23431 3.26032 3.28470 3.29205 3.31803 3.33100 3.35161 3.36449 3.36743 3.37345 3.38815 3.38968 3.39538 3.40303 3.41152 3.42480 3.42919 3.44108 3.45342 3.46061 3.46543 3.47455 3.47965 3.48453 3.49350 3.50440 3.51381 3.52309 3.52924 3.53517 3.54518 3.54939 3.55540 3.57867 3.59505 3.62388 3.65838 3.67749 3.72054 3.76378 3.78984 3.79507 3.80760 3.82052 3.83453 3.89436 3.90131 4.01394 4.02377 4.03058 4.04939 4.07635 4.11226 4.12667 4.13375 4.14805 4.15807 4.17204 4.17833 4.19190 4.19771 4.23779 4.25369 4.27759 4.29002 4.29530 4.31787 4.32488 4.33276 4.33630 4.34718 4.35214 4.37190 4.38910 4.40879 4.58647 4.61296 4.62273 4.62770 4.63261 4.64918 4.66708 4.68875 4.69525 4.69667 4.70844 4.71673 4.73121 4.73762 4.74508 4.75013 4.77051 4.79250 4.80660 4.81263 4.82582 4.85183 4.85875 4.85941 4.86279 4.87343 4.88118 4.92392 4.94942 4.95985 4.96301 4.99648 5.04112 5.05486 5.07148 5.07716 5.08385 5.09790 5.10255 5.11776 5.14479 5.15655 5.15931 5.16174 5.18095 5.19059 5.19521 5.20253 5.20281 5.22044 5.24248 5.24559 5.25829 5.26220 5.26678 5.27170 5.28980 5.30215 5.31435 5.32376 5.32809 5.33289 5.34766 5.35357 5.36695 5.36968 5.38789 5.39675 5.40758 5.41266 5.42089 5.43765 5.45067 5.47479 5.48017 5.49553 5.50560 5.52115 5.53066 5.53927 5.54732 5.55023 5.55583 5.56505 5.58101 5.58428 5.59664 5.60088 5.61298 5.62391 5.63648 5.67406 5.69229 5.69719 5.71893 5.72241 5.73802 5.74020 5.74862 5.77045 5.77272 5.78321 5.79211 5.81232 5.84039 5.85663 5.86636 5.89693 5.94950 6.10534 6.44222 6.47724 6.50992 6.54411 6.56375 6.59578 6.64006 6.64415 6.65063 6.65339 6.67282 6.71391 6.73821 6.74390 6.76925 6.79330 6.87184 6.87937 6.88350 6.90740 6.91801 6.92951 6.94440 6.95805 6.98199 6.98773 6.99439 7.00806 7.01707 7.01939 7.02888 7.04045 7.05405 7.09009 7.09868 7.12726 7.13974 7.16619 7.18187 7.23697 7.34139 7.36880 7.44509 7.44674 7.48889 7.64907 8.01979 8.06143 14.33893 14.35313 14.36299 14.36998 14.37445 14.38069 14.38606 14.39328 14.39894 14.40691 14.41239 14.42080 14.42200 14.43105 14.43613 14.43710 14.44215 14.45004 14.45433 14.46702 14.47096 14.48009 14.48535 14.48741 14.50168 14.50648 14.58893 14.64645 14.65351 14.65591 14.67123 14.68344 14.69447 14.69881 14.70736 14.78852 14.92754 14.99193 15.01152 15.01646 15.02922 15.05157 15.06277 15.06938 15.07737 16.00822 19.33316 19.34217 19.36723 19.36957 19.38691 19.40314 19.40813 19.41931 19.45231 19.47765 19.50312 19.56054 19.59826 19.62578 19.68876 49.98619 49.99524 50.00977 50.01931 50.04497 50.04986 50.06647 50.07605 50.11880 66.98522 67.06403 67.09098 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.109713 -0.400682 -0.335442 -0.474816 -1.105231 0.643933 0.593002 0.473658 0.263665 0.320856 -0.809790 0.277269 -0.796074 0.396075 0.508531 0.409779 -0.742313 0.467014 -0.745171 0.261461 -0.658124 0.349967 -0.568804 0.240539 0.313027 -0.645675 0.335887 0.312951 -0.652351 0.289898 0.367249 -0.00000 -2.7556 2.1818 -0.9117 3.6311 -74.9853 -81.3686 -79.4137 2.2888 -2.7111 4.7147 3.6039 -2.7794 -0.8245 2.2888 -2.7111 4.7147 10.4993 54.4397 -13.1816 -18.0210 11.9566 30.4849 -21.7529 -32.1201 -13.6440 -15.2641 -1740.6270 -1202.9698 -672.4353 10.4264 -139.3345 -67.4710 10.7554 31.9285 34.2750 -683.3280 -430.0242 -346.4658 36.9068 10.3511 18.9179 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-073 LAMSABHI 29-Sep-2022 0 Single Point 9Agua-BF3 CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.047225 RMSD=2.683e-09 Dipole=-0.2423127,1.3373867,0.4399143 Quadrupole=-1.0153061,-1.0206835,2.0359895,4.4844335,1.2678767,-0.5756742 PG=C01 [X(B1F3H18O9)] 0 0.1194496147 -1.9141607302 -0.2658979145 0 -0.3237085238 -3.0774417773 -0.8449046708 0 1.1649492504 -2.0908533943 0.6359799279 0 0.5182739174 -1.0037014332 -1.3015637109 0 -1.0305595211 -1.2729453011 0.4877054331 0 -1.7009809448 -0.70207222 -0.0882923835 0 -0.8168794971 -0.825396216 1.3538452616 0 -0.4072353834 2.2953458204 -1.1863369979 0 2.767164739 3.1154775805 1.3210196373 0 1.0991141149 0.7614190092 -1.4438089946 0 -0.4376989694 0.0153844412 2.7132632363 0 -0.7572297287 -0.3351290157 3.5511823276 0 -2.5614723931 0.0631250844 -0.9548647967 0 -2.4184088426 -0.3284799249 -1.8442489417 0 0.566515732 -0.0380939953 2.7224902035 0 -2.2490148083 0.991687874 -1.0015479625 0 2.1827153809 2.3814538395 1.107969398 0 1.2671986741 2.6269560057 1.4156804618 0 -1.3318507234 2.5329817768 -0.8908394296 0 -1.6200894562 3.2797154546 -1.4251936036 0 1.1283045699 1.7301672208 -1.4136716208 0 1.6808184819 1.9580048158 -0.6426988461 0 -1.6167509129 -1.2407098862 -3.1743037969 0 -1.9093975035 -2.1414530946 -3.348039275 0 -0.7252573979 -1.3323176582 -2.8046953137 0 -0.3716731191 2.7081547744 1.7656583294 0 -0.8766393503 2.7465754366 0.9323584754 0 -0.6174549981 1.8694400204 2.1919495762 0 2.1440914892 -0.0986126024 2.3771780979 0 2.2021455858 -0.812282867 1.7253028033 0 2.3788528485 0.7297625623 1.9150493519