Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization 9Agua-BF3 CONF72 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:-.8942,-.9591,.947;-1.367,-1.5275,-.2635;-1.8584,-1.0529,1.9165;.2837,-1.5879,1.312;-.5649,.4959,.7152;-1.1761,1.0666,.1125;.4372,.6804,.4274;-.217,1.0628,3.2789;1.1568,2.2689,-1.5306;-.711,-.3558,-3.2629;1.7702,.911,.0229;1.9976,.1046,-.503;1.9511,-1.3056,-1.4726;1.3762,-1.0597,-2.2169;2.2845,.8739,.8733;1.4447,-1.9291,-.9446;.5011,2.4262,-2.222;.5472,1.6406,-2.7858;.3916,.5438,3.8124;.0464,-.3507,3.7416;.2364,-.2152,-3.4643;.3544,-.3945,-4.3987;-1.8125,1.9588,-.9192;-1.0339,2.2825,-1.4354;-2.3132,1.4094,-1.5345;-2.3189,-.4935,-2.5348;-3.071,-.9584,-2.9065;-2.1029,-.9362,-1.6939;2.8036,.6582,2.4459;1.9945,.6439,2.9981;3.2072,-.2037,2.5661; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212076/Gau-11874.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212076/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF72/ #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 CONF72 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 1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 12 13 13 14 15 17 17 19 19 21 23 23 26 26 29 29 2 3 4 5 28 6 7 23 11 19 17 21 26 12 15 13 14 16 21 29 18 24 20 30 22 24 25 27 28 30 31 1.4184 1.3706 1.3842 1.5097 1.7139 1.0308 1.0588 1.5051 1.412 0.9615 0.9657 0.9787 1.7705 0.9892 0.9945 1.712 0.9721 0.9612 1.889 1.6701 0.9681 1.7308 0.9613 1.8006 0.9587 0.9887 0.9649 0.9591 0.9745 0.9797 0.9594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 6 7 7 12 12 12 14 9 9 18 8 8 20 10 10 14 6 6 24 17 10 10 27 15 15 30 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 24 26 26 26 29 29 29 3 4 5 4 5 5 28 6 7 7 12 15 15 14 16 16 18 24 24 20 30 30 14 22 22 24 25 25 23 27 28 28 30 31 31 109.9813 109.0651 109.1412 112.3957 109.149 107.0227 135.8197 119.6066 114.5936 107.8042 103.6662 103.7179 107.7742 103.9634 103.7386 105.8475 104.6289 105.2643 103.8545 103.542 106.4081 109.7583 112.5787 107.0275 119.0612 102.6496 108.5988 105.1909 164.3471 126.1911 100.8859 106.7432 106.0179 111.3926 105.2898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 21 11 13 11 2 19 5 5 21 11 13 11 2 19 6 7 10 12 14 15 28 30 6 7 10 12 14 15 28 30 23 11 26 13 21 29 26 29 23 11 26 13 21 29 26 29 9 4 4 1 1 3 9 2 9 4 4 1 1 3 9 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.5187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6902 169.0267 168.1419 174.2653 166.1274 167.1637 172.3263 178.5452 178.929 173.2415 170.9209 168.3777 180.7181 175.5781 178.9538 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 7 7 12 12 12 12 16 16 9 8 8 20 20 14 14 22 22 9 18 6 25 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 17 19 19 19 19 21 21 21 21 17 17 23 23 2 2 2 5 5 5 5 5 5 26 26 11 11 11 11 23 23 23 23 13 13 13 13 29 29 29 29 21 21 21 21 18 29 29 29 29 26 26 26 26 24 24 24 24 28 28 28 6 7 6 7 6 7 10 27 12 15 12 15 24 25 24 25 14 16 14 16 30 31 30 31 10 22 10 22 24 15 31 15 31 27 28 27 28 23 23 17 17 95.862 -140.4554 -23.8515 39.1745 -91.1298 -81.0519 148.6437 157.0704 26.766 88.2801 -139.0095 32.5246 -79.9506 -102.9126 144.6122 -126.4427 -17.065 3.0448 112.4225 71.3505 -37.2381 178.8886 70.3 -10.2225 101.2868 -116.5435 -5.0342 -89.422 140.7621 17.0724 -112.7434 110.1587 -27.63 -143.8888 82.3838 -33.875 -116.2577 3.5576 18.7796 138.5949 -55.8895 53.8012 31.2111 -82.3451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1096.4521133012 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.80D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 72 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00198 0.00222 0.00415 0.00456 0.00508 0.00618 0.00730 0.00771 0.00915 0.01213 0.01340 0.01357 0.01468 0.01945 0.02026 0.02057 0.02251 0.02508 0.02666 0.02941 0.03209 0.03509 0.03873 0.04153 0.04393 0.04671 0.05080 0.05336 0.05466 0.05840 0.06182 0.06226 0.06386 0.06546 0.07057 0.07535 0.07650 0.07866 0.08271 0.08379 0.08827 0.08947 0.09179 0.09704 0.09920 0.10549 0.11483 0.12171 0.12787 0.12991 0.13504 0.14100 0.14936 0.15443 0.16784 0.17063 0.18310 0.19212 0.22369 0.25373 0.28177 0.31073 0.37264 0.39478 0.41722 0.42688 0.45900 0.48513 0.49484 0.50211 0.51010 0.51529 0.51829 0.52879 0.54051 0.54338 0.54856 0.55163 0.55424 0.55649 0.55822 0.55933 0.56518 1.25970 1.55579 2.62711 -1.01930935e-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 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 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 2.73225 2.58668 2.63828 2.84295 3.32020 1.95175 1.94331 2.86232 2.87726 1.81767 1.83866 1.85110 3.45411 1.86647 1.86784 3.29478 1.83945 1.82783 3.62554 3.22772 1.83480 3.31920 1.83647 3.31342 1.81845 1.86884 1.83340 1.81902 1.84759 1.85732 1.81616 1.91052 1.88724 1.88946 1.99803 1.89876 1.87696 2.06877 1.99525 2.00408 1.87068 1.83634 1.94463 1.89651 1.87101 1.77969 1.82188 1.83146 1.83949 1.83586 1.84794 2.10080 1.95704 1.86226 1.86876 2.13127 1.78980 1.87168 1.83222 2.83148 2.22611 1.81021 1.86233 1.85341 2.18346 1.86612 2.98018 3.20279 2.83051 2.89859 2.87157 2.90823 2.80527 2.96142 3.05684 3.03643 3.03585 2.91901 3.02782 3.18279 3.10028 3.09862 0.86996 3.05724 -1.19733 1.13603 -1.03670 -0.93872 -3.11146 -3.11188 0.99858 2.15056 -1.72645 0.45877 -1.60635 -1.73785 2.48021 -2.20829 -0.31274 -0.02873 1.86682 1.53442 -0.33116 -2.68463 1.73297 0.36987 2.51539 -1.58818 0.55734 -1.67569 2.43891 0.13615 -2.03243 1.93596 -1.84127 2.10387 0.30278 -2.03526 -2.12270 0.02577 0.20268 2.35115 -0.76309 1.16713 0.54384 -1.41011 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00003 -0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00005 0.00000 0.00009 -0.00002 0.00001 0.00010 0.00006 -0.00000 -0.00000 0.00002 -0.00025 0.00001 -0.00002 -0.00028 -0.00001 0.00002 0.00034 0.00012 0.00001 0.00012 0.00001 -0.00007 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00007 0.00005 0.00000 -0.00010 -0.00016 0.00011 0.00001 -0.00005 -0.00003 -0.00006 0.00001 0.00007 -0.00017 -0.00000 -0.00000 -0.00001 0.00013 0.00001 0.00015 0.00032 -0.00011 -0.00004 0.00090 0.00012 -0.00026 -0.00008 -0.00014 0.00002 0.00007 -0.00005 -0.00006 0.00034 0.00008 0.00002 0.00006 0.00021 -0.00003 -0.00021 0.00012 -0.00011 -0.00021 0.00001 -0.00003 0.00012 0.00010 -0.00010 0.00000 -0.00002 -0.00015 0.00000 0.00005 -0.00002 0.00014 0.00010 0.00014 0.00010 0.00014 0.00010 -0.00003 0.00003 -0.00002 0.00001 -0.00012 -0.00009 0.00015 0.00004 0.00020 0.00009 0.00018 0.00022 0.00006 0.00010 -0.00049 -0.00017 -0.00045 -0.00013 0.00014 -0.00041 -0.00007 -0.00061 0.00003 0.00027 -0.00014 0.00065 0.00023 -0.00017 -0.00013 0.00091 0.00095 0.00032 0.00036 -0.00054 -0.00028 0.00005 -0.00002 -0.00004 0.00002 -0.00020 -0.00002 -0.00003 0.00006 0.00012 0.00000 0.00000 0.00001 -0.00007 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00013 -0.00011 -0.00000 -0.00002 -0.00001 -0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00007 0.00003 0.00003 -0.00000 0.00007 0.00005 -0.00007 -0.00002 0.00003 0.00001 0.00001 -0.00010 0.00013 -0.00000 -0.00000 -0.00003 -0.00001 -0.00002 0.00006 -0.00004 -0.00025 -0.00000 0.00022 0.00008 -0.00005 0.00000 -0.00007 0.00016 -0.00005 0.00001 -0.00004 0.00016 -0.00001 -0.00003 -0.00001 0.00036 -0.00014 0.00019 -0.00003 -0.00015 -0.00001 -0.00000 0.00005 0.00013 -0.00007 0.00001 -0.00000 -0.00014 0.00009 -0.00006 -0.00002 -0.00006 -0.00014 -0.00010 -0.00013 -0.00009 -0.00019 -0.00015 0.00001 0.00013 -0.00010 -0.00014 -0.00012 -0.00016 0.00008 0.00009 -0.00000 0.00001 -0.00007 -0.00007 -0.00006 -0.00006 0.00006 0.00011 0.00002 0.00008 0.00006 0.00016 0.00021 0.00031 -0.00004 0.00005 -0.00011 0.00004 -0.00012 -0.00014 -0.00003 -0.00008 0.00003 0.00006 0.00004 -0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00011 -0.00004 -0.00003 0.00017 0.00018 -0.00000 0.00000 0.00002 -0.00032 0.00001 -0.00001 -0.00029 -0.00001 0.00002 0.00047 0.00000 0.00001 0.00010 -0.00000 -0.00023 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00008 0.00003 -0.00010 -0.00009 0.00016 -0.00006 -0.00007 -0.00001 -0.00005 0.00002 -0.00003 -0.00004 -0.00000 -0.00001 -0.00004 0.00012 -0.00001 0.00021 0.00028 -0.00036 -0.00005 0.00112 0.00019 -0.00031 -0.00008 -0.00021 0.00018 0.00002 -0.00004 -0.00010 0.00050 0.00007 -0.00001 0.00004 0.00057 -0.00017 -0.00001 0.00008 -0.00026 -0.00021 0.00001 0.00002 0.00025 0.00003 -0.00009 0.00000 -0.00016 -0.00006 -0.00006 0.00003 -0.00008 -0.00000 -0.00000 0.00001 0.00001 -0.00005 -0.00005 -0.00002 0.00016 -0.00011 -0.00013 -0.00024 -0.00025 0.00022 0.00013 0.00019 0.00010 0.00011 0.00015 0.00000 0.00004 -0.00043 -0.00005 -0.00043 -0.00005 0.00020 -0.00024 0.00014 -0.00030 -0.00000 0.00032 -0.00025 0.00069 0.00011 -0.00030 -0.00016 0.00083 0.00098 0.00038 0.00040 -0.00058 -0.00029 2.73223 2.58667 2.63829 2.84298 3.32009 1.95171 1.94328 2.86249 2.87744 1.81767 1.83866 1.85112 3.45379 1.86648 1.86783 3.29449 1.83945 1.82784 3.62601 3.22772 1.83481 3.31931 1.83646 3.31319 1.81845 1.86883 1.83341 1.81903 1.84760 1.85732 1.81614 1.91049 1.88725 1.88947 1.99812 1.89879 1.87686 2.06868 1.99541 2.00402 1.87061 1.83634 1.94458 1.89653 1.87098 1.77965 1.82187 1.83146 1.83945 1.83598 1.84793 2.10101 1.95733 1.86190 1.86871 2.13239 1.79000 1.87137 1.83214 2.83127 2.22629 1.81024 1.86229 1.85330 2.18396 1.86618 2.98017 3.20283 2.83108 2.89842 2.87156 2.90832 2.80501 2.96120 3.05685 3.03645 3.03610 2.91905 3.02774 3.18279 3.10012 3.09856 0.86991 3.05727 -1.19742 1.13603 -1.03670 -0.93872 -3.11145 -3.11193 0.99853 2.15054 -1.72629 0.45866 -1.60648 -1.73809 2.47996 -2.20806 -0.31261 -0.02854 1.86692 1.53453 -0.33102 -2.68463 1.73301 0.36944 2.51534 -1.58861 0.55729 -1.67549 2.43867 0.13629 -2.03273 1.93596 -1.84095 2.10362 0.30347 -2.03515 -2.12300 0.02561 0.20351 2.35212 -0.76272 1.16753 0.54326 -1.41040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.001636 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.073018e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 12 13 13 14 15 17 17 19 19 21 23 23 26 26 29 29 2 3 4 5 28 6 7 23 11 19 17 21 26 12 15 13 14 16 21 29 18 24 20 30 22 24 25 27 28 30 31 1.4458 1.3688 1.3961 1.5044 1.757 1.0328 1.0284 1.5147 1.5226 0.9619 0.973 0.9796 1.8278 0.9877 0.9884 1.7435 0.9734 0.9672 1.9186 1.708 0.9709 1.7564 0.9718 1.7534 0.9623 0.9889 0.9702 0.9626 0.9777 0.9829 0.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 6 7 7 12 12 12 14 9 9 18 8 8 20 10 10 14 6 6 24 17 10 10 27 15 15 30 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 24 26 26 26 29 29 29 3 4 5 4 5 5 28 6 7 7 12 15 15 14 16 16 18 24 24 20 30 30 14 22 22 24 25 25 23 27 28 28 30 31 31 109.4645 108.1311 108.2582 114.4788 108.791 107.5419 118.5316 114.3192 114.8255 107.1818 105.2148 111.4188 108.6621 107.2008 101.9688 104.3858 104.9352 105.395 105.1872 105.8794 120.3668 112.1302 106.6995 107.0721 122.113 102.5481 107.2393 104.9784 162.2318 127.5467 103.7176 106.7034 106.1923 125.1028 106.9206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 21 11 13 11 2 19 5 5 21 11 13 11 2 6 7 10 12 14 15 28 30 6 7 10 12 14 15 28 23 11 26 13 21 29 26 29 23 11 26 13 21 29 26 9 4 4 1 1 3 9 2 9 4 4 1 1 3 9 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.7517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.5064 162.1761 166.0768 164.5289 166.6295 160.7303 169.6767 175.1439 173.9748 173.9414 167.2472 173.4815 182.3604 177.633 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 7 7 12 12 12 12 16 16 9 8 8 20 20 14 14 22 22 9 18 6 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 17 19 19 19 19 21 21 21 21 17 17 23 2 2 2 5 5 5 5 5 5 26 26 11 11 11 11 23 23 23 23 13 13 13 13 29 29 29 29 21 21 21 21 18 29 29 29 29 26 26 26 26 24 24 24 28 28 28 6 7 6 7 6 7 10 27 12 15 12 15 24 25 24 25 14 16 14 16 30 31 30 31 10 22 10 22 24 15 31 15 31 27 28 27 28 23 23 17 49.8453 175.1668 -68.6021 65.0898 -59.3985 -53.7849 -178.2732 -178.2975 57.2142 123.2182 -98.9184 26.2858 -92.037 -99.5714 142.1057 -126.5257 -17.9185 -1.6461 106.9611 87.9156 -18.9744 -153.8179 99.2921 21.1919 144.1212 -90.9959 31.9334 -96.0098 139.7395 7.801 -116.4497 110.9224 -105.4972 120.5431 17.348 -116.6118 -121.6217 1.4764 11.6129 134.711 -43.7221 66.8716 31.1596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0346225691 0 0 0 0 0 0 0 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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2.712920 2.596924 3.269195 1.032820 0.000000 2.149397 2.675773 3.258645 2.617816 1.028354 1.658834 0.000000 4.122270 5.335958 4.687082 3.229019 3.927263 4.834796 3.933426 0.000000 4.425843 4.306131 5.397426 5.090967 3.279096 3.032026 2.577760 6.169979 0.000000 4.453534 3.369806 5.055177 5.490609 4.347225 3.904640 4.243501 8.032758 3.619640 0.000000 3.465944 3.583169 4.702275 3.633205 2.547173 2.970460 1.522581 4.552875 1.964554 4.384037 0.000000 3.493532 3.247790 4.806996 3.615164 2.950397 3.388334 2.020674 5.051424 2.342756 3.950736 0.987693 0.000000 3.788939 2.887045 5.026314 3.980957 3.839527 4.178498 3.217253 6.215195 3.443411 3.232942 2.697191 1.743523 0.000000 4.126173 3.077044 5.238555 4.596045 4.075539 4.175312 3.529989 6.922301 3.222139 2.391743 3.070295 2.234084 0.973396 0.000000 3.954223 4.258214 5.201145 3.799485 3.083805 3.670731 2.096279 4.066970 2.744241 5.350710 0.988418 1.605392 3.297665 3.834963 0.000000 3.071148 2.052343 4.255369 3.275979 3.450825 3.860407 3.049003 5.873851 3.881531 3.240313 2.988320 2.162150 0.967246 1.533265 3.595245 0.000000 4.775377 4.532940 5.585629 5.640050 3.680237 3.171931 3.191384 6.931272 0.972977 3.194712 2.864814 3.123822 3.889567 3.438654 3.698944 4.281911 0.000000 4.836985 4.302543 5.684565 5.716634 3.994988 3.531991 3.510977 7.380680 1.541541 2.414384 3.124689 3.072964 3.391206 2.757585 4.027942 3.833298 0.970936 0.000000 3.824712 4.862097 4.628376 2.789616 3.712628 4.695423 3.542622 0.961870 5.748466 7.530493 3.972501 4.349139 5.442457 6.211048 3.444828 5.137111 6.559190 6.919519 0.000000 2.938301 3.976631 3.756137 1.826629 3.087793 4.106051 3.056582 1.543096 5.466672 6.831963 3.725458 3.984907 4.879567 5.623560 3.421044 4.443278 6.207810 6.483071 0.971816 0.000000 4.879068 3.822483 5.671103 5.766795 4.628226 4.277142 4.303676 8.126123 3.252943 0.979559 4.096627 3.590421 2.864764 1.918551 5.026332 3.161286 2.893777 1.968213 7.556722 6.938946 0.000000 5.787780 4.654377 6.533809 6.663076 5.586794 5.207215 5.260060 9.068495 4.026810 1.561722 4.968711 4.418579 3.535965 2.563134 5.868898 3.887559 3.584890 2.624053 8.477075 7.860416 0.962282 0.000000 3.458015 3.617204 3.631332 4.708540 2.537357 1.514675 2.924926 6.281023 3.050057 3.483786 3.848697 4.216407 4.824100 4.512347 4.673409 4.640297 2.715045 3.076470 6.171695 5.615800 3.937950 4.745488 0.000000 3.935571 3.933667 4.376149 5.071785 2.861913 1.980689 2.899021 6.525610 2.222423 3.213729 3.429721 3.801161 4.493078 4.105638 4.290234 4.509614 1.756447 2.218414 6.329189 5.851156 3.444681 4.230881 0.988946 0.000000 3.498895 3.343268 3.565858 4.845111 2.962725 2.026459 3.399458 6.844394 3.524226 2.876158 4.310381 4.475281 4.724450 4.302763 5.207334 4.461139 3.080063 3.149969 6.675074 6.016085 3.519933 4.261280 0.970192 1.554106 0.000000 3.609202 2.698730 3.752151 4.863048 3.810148 3.280697 4.147918 7.582558 4.421647 1.827836 4.885945 4.625941 4.099801 3.566838 5.823801 3.678015 4.046533 3.610014 7.230866 6.420506 2.773536 3.349524 2.906545 3.192764 2.030740 0.000000 4.177973 3.277787 4.063758 5.424202 4.564944 4.035498 5.007915 8.246461 5.371914 2.532191 5.820686 5.541189 4.894439 4.364666 6.743783 4.398162 4.952911 4.502903 7.930070 7.076250 3.508321 3.913208 3.604330 4.003188 2.663514 0.962585 0.000000 2.757560 1.756973 2.998836 3.952253 3.226810 2.932382 3.606204 6.811053 4.394804 2.268138 4.453061 4.155119 3.618685 3.298274 5.326808 3.023131 4.231682 3.855705 6.431732 5.581638 3.075136 3.776638 3.038303 3.400659 2.340861 0.977703 1.556747 0.000000 4.884016 5.461906 6.046309 4.300557 4.159258 4.912766 3.363984 3.329069 4.350697 7.018035 2.679023 3.172877 4.679596 5.370312 1.708035 4.887285 5.310287 5.713823 2.725488 3.171217 6.709164 7.540855 6.074256 5.795309 6.683850 7.360111 8.243794 6.766320 0.000000 4.443113 5.198042 5.519311 3.683722 3.894518 4.765014 3.284760 2.388462 4.820251 7.200539 3.030628 3.499206 4.890503 5.637537 2.195373 4.905924 5.742007 6.139195 1.753386 2.302738 7.012369 7.888400 6.076622 5.956121 6.664254 7.311979 8.141729 6.632526 0.982853 0.000000 5.621395 6.093593 6.824147 4.908284 5.025714 5.801881 4.204687 3.880190 5.031068 7.611666 3.366007 3.671600 5.006595 5.757394 2.393524 5.282848 6.003350 6.332486 3.209207 3.726197 7.227707 8.005810 6.955292 6.634661 7.524909 8.067319 8.949625 7.454855 0.961069 1.561888 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:.533,-1.6765,-.159;-.5036,-1.3323,-1.1064;.2709,-2.9089,.376;1.7651,-1.5778,-.8081;.5195,-.6557,.946;-.3416,-.6576,1.5163;.6796,.3131,.6407;4.4417,-.8193,.8311;-.8666,2.3079,1.1651;-3.3335,.4582,-.7308;.749,1.7652,.1881;.3943,1.7666,-.7337;-.5653,1.3653,-2.133;-1.4995,1.4739,-1.8821;1.6813,2.0931,.1687;-.4422,.4078,-2.1928;-1.7789,2.1697,1.4738;-2.3156,2.1448,.665;4.1119,-.3457,.0616;3.3537,-.8601,-.2624;-3.1713,1.4005,-.9436;-3.9851,1.7493,-1.3204;-1.6774,-.445,2.198;-1.8155,.5294,2.1009;-2.3552,-.8517,1.6355;-3.0533,-1.2754,-.2238;-3.6235,-2.0336,-.3866;-2.1812,-1.4916,-.6095;3.379,2.2749,.2151;3.7534,1.3677,.1618;3.8925,2.825,-.3827; 0.5620889 0.3740252 0.2984285 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= 1.90D-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 -1.94429380e+00 -2.54074357e-01 -9.32840685e-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 -0.000995465 0.002388609 0.000637660 -0.001778602 -0.000980176 -0.008296301 -0.004645087 0.001583755 0.006183678 0.008098433 -0.002157582 0.001185000 0.000169738 0.003114078 0.000450841 0.001520498 -0.003020079 0.002495886 -0.002670811 -0.001634214 0.000820684 -0.003157061 0.001817292 -0.002132947 0.003380120 -0.001173557 0.002992160 -0.003125040 -0.000628470 -0.000723496 0.001588400 0.002900128 -0.001642857 0.001240683 0.000134197 0.000121929 0.001917200 0.002233550 0.000502092 -0.001691192 0.000185386 -0.002823716 0.000151852 0.000075494 -0.001691204 -0.002196676 -0.003153010 0.002464873 -0.002047325 0.002326839 0.000014993 0.000791325 -0.003397230 -0.002351753 0.003620121 0.001521688 0.000624361 -0.002014602 -0.004180596 -0.000559014 0.003490494 0.002600844 0.003830775 0.000408123 -0.000860042 -0.003593834 -0.000999588 0.001441069 0.001059136 -0.000295614 0.000752348 -0.000992391 -0.001939963 -0.001711727 -0.002860172 0.001905482 0.004384265 -0.000110504 -0.002622568 -0.001358248 -0.001435323 0.000264815 -0.002774718 0.003404052 0.000934337 0.002435628 -0.000999918 -0.001412095 -0.000362692 0.002373208 0.002110066 -0.002502832 0.001052100 0.008296301 0.002485614 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99196524073 -1012.99196583922 -0.000000598495 -1012.99196583570 0.000000003521 -1012.99196584868 -0.000000012981 -1012.99196584895 -0.000000000272 -1012.99196584897 -0.000000000016 -1012.99196585 6 1.009871319565e+03 -4.573677989058e+03 1.464785029189e+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) PT62400.300S Fri Sep 30 01:21:48 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.939413 -0.414307 -0.320394 -0.399925 -1.012330 0.587432 0.573853 0.264487 0.300932 0.389593 -0.954971 0.442924 -0.600255 0.362956 0.499326 0.268784 -0.577723 0.319923 -0.510976 0.265116 -0.719214 0.305107 -0.694470 0.401335 0.310211 -0.667486 0.326138 0.301143 -0.636913 0.397631 0.252659 -0.00000 -24.66924 -24.66111 -24.64761 -19.17653 -19.17559 -19.16870 -19.14359 -19.13976 -19.13930 -19.13614 -19.13471 -19.12666 -6.87942 -1.21814 -1.17746 -1.17030 -1.07726 -1.06753 -1.05456 -1.03839 -1.03351 -1.03076 -1.02334 -1.01640 -1.00943 -0.60759 -0.59551 -0.59157 -0.57900 -0.56448 -0.56119 -0.55098 -0.54916 -0.54820 -0.53942 -0.53650 -0.51836 -0.50678 -0.46678 -0.45482 -0.44557 -0.43901 -0.43164 -0.43000 -0.41990 -0.41723 -0.40923 -0.40735 -0.39643 -0.38951 -0.38547 -0.38416 -0.37656 -0.37248 -0.36073 -0.34673 -0.34008 -0.33790 -0.33203 -0.33008 -0.31974 -0.02737 -0.00233 0.01129 0.03061 0.03415 0.04273 0.05827 0.07346 0.07620 0.09082 0.09344 0.10066 0.10955 0.11856 0.12128 0.12696 0.13168 0.13277 0.14403 0.15066 0.15646 0.16348 0.16779 0.17185 0.17522 0.18061 0.18629 0.18916 0.20202 0.20291 0.20792 0.20972 0.21277 0.21956 0.22366 0.22641 0.23382 0.23568 0.23879 0.24399 0.24758 0.25204 0.25676 0.26496 0.27002 0.27347 0.27761 0.28202 0.28499 0.29169 0.29854 0.30119 0.30810 0.31278 0.31545 0.32664 0.34437 0.34701 0.35507 0.35904 0.37138 0.38427 0.38989 0.40591 0.41036 0.42170 0.44457 0.45624 0.46107 0.47833 0.48919 0.49132 0.49500 0.49653 0.51357 0.52004 0.52491 0.53768 0.54761 0.54876 0.55896 0.56565 0.57436 0.59415 0.59827 0.60173 0.60983 0.61855 0.62891 0.64370 0.65489 0.66304 0.68570 0.70038 0.71103 0.77402 0.90666 0.91731 0.93295 0.93638 0.94463 0.94690 0.95710 0.96403 0.97408 0.98796 0.99692 1.00170 1.00731 1.01676 1.02703 1.03241 1.03412 1.04759 1.05319 1.05844 1.07253 1.07839 1.08765 1.09321 1.10413 1.11365 1.12905 1.18489 1.21124 1.21662 1.22413 1.24039 1.26306 1.27496 1.27757 1.29122 1.30201 1.30701 1.31323 1.32830 1.33005 1.34663 1.34871 1.35391 1.35776 1.36559 1.37956 1.38949 1.39932 1.41174 1.41231 1.42326 1.43364 1.45088 1.45230 1.46122 1.46202 1.47117 1.48737 1.49917 1.51116 1.51855 1.52815 1.53930 1.56778 1.58519 1.59323 1.60091 1.61312 1.61604 1.63516 1.65737 1.66337 1.68643 1.69912 1.70688 1.71639 1.73026 1.75023 1.75121 1.76768 1.79308 1.81182 1.84680 1.86328 1.96168 1.99292 2.00478 2.01087 2.01713 2.03783 2.03884 2.09197 2.10662 2.13326 2.16477 2.21061 2.21815 2.26100 2.26741 2.27844 2.29281 2.30602 2.32897 2.34633 2.36061 2.38470 2.41437 2.42771 2.44550 2.46908 2.47775 2.49333 2.50634 2.60890 2.62235 2.63550 2.66681 2.67632 2.69620 2.70461 2.74188 2.77011 2.79720 2.81622 2.82865 2.89853 2.90916 3.04413 3.05726 3.09291 3.09802 3.10487 3.10843 3.10893 3.11472 3.12180 3.12580 3.14830 3.15852 3.16640 3.17248 3.18193 3.20463 3.24618 3.26481 3.29067 3.29190 3.29528 3.30475 3.31738 3.33419 3.34269 3.35196 3.44413 3.61581 3.65763 3.67919 3.68655 3.69268 3.70918 3.72123 3.72244 3.76752 3.79226 3.79570 3.80571 3.81107 3.82720 3.83540 3.86824 3.87664 3.87984 3.88905 3.89342 3.90498 3.91007 3.91626 3.93476 3.94382 3.95879 3.97536 4.07162 4.23471 4.25417 4.38583 4.62653 4.65720 4.96487 4.97002 4.97185 4.99164 4.99601 5.01424 5.02651 5.06189 5.13990 5.34466 5.36373 5.37421 5.38773 5.39120 5.42448 5.44106 5.46227 5.54751 5.61178 5.62747 5.63771 5.64300 5.65027 5.65607 5.68615 5.70634 5.75278 6.32468 6.33098 6.38893 6.39965 6.42490 6.44734 6.51183 6.60647 6.70643 14.54887 49.86405 49.87623 49.88317 49.89508 49.91345 49.92364 49.92823 49.94856 49.96915 66.83001 66.83485 66.85011 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 0.830739 -0.405838 -0.284902 -0.340224 -0.850465 0.533599 0.532224 0.269078 0.320180 0.365234 -0.967315 0.419364 -0.559413 0.337082 0.521930 0.263336 -0.603579 0.322971 -0.599031 0.307806 -0.711628 0.316381 -0.669772 0.381791 0.316134 -0.645153 0.326582 0.275438 -0.687520 0.404161 0.280809 -0.00000 -1.28853108e+00 2.19081667e-01 -8.71386140e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2751 0.5569 -2.2148 3.9927 -51.9228 -86.6062 -91.6411 7.0221 11.9606 -4.8562 24.8006 -9.8829 -14.9177 7.0221 11.9606 -4.8562 -61.4560 9.0507 -14.3899 -5.9437 -4.6362 -24.9249 9.0254 -13.3043 -24.3783 -9.3010 -1848.4349 -1392.4567 -774.3999 41.1930 197.1050 105.6375 -41.8298 51.6901 23.3598 -445.0596 -497.0042 -379.2035 -123.5676 18.2874 -3.8673 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9919658 5.603E-9 1.128E-5 -1.408989,-13.7496367,15.1586257,2.0416016,9.0756195,8.9950384 C01 [X(B1F3H18O9)] 0.0405813 -0.6765116 -1.4171479 0.000001834 -0.000000208 0.000043979 0.000005922 0.000004439 -0.000030190 -0.000006575 -0.000001918 -0.000004760 0.000001246 0.000008471 -0.000015644 -0.000005686 0.000004128 -0.000009229 0.000008593 -0.000009895 0.000014251 -0.000017436 -0.000007580 -0.000001541 -0.000005056 -0.000001246 0.000000213 -0.000005251 0.000000569 0.000000179 -0.000003763 -0.000007537 0.000027708 -0.000001882 -0.000017522 -0.000014680 0.000010835 0.000011045 -0.000003325 0.000001314 -0.000001761 0.000006274 -0.000013902 0.000001630 0.000020184 0.000003311 0.000008953 0.000023790 -0.000004975 -0.000003726 0.000002086 0.000002732 -0.000005241 0.000001663 -0.000001457 -0.000000947 -0.000001422 0.000013969 0.000003806 -0.000005023 0.000001842 0.000004422 0.000001570 0.000023770 0.000001078 -0.000035320 -0.000013874 0.000012235 -0.000002385 0.000007876 0.000000985 -0.000000032 -0.000004397 0.000011458 -0.000012153 0.000001047 -0.000002588 0.000002341 0.000006823 0.000002992 -0.000015605 -0.000003758 0.000001026 0.000007597 0.000001295 -0.000006434 0.000009774 0.000018554 -0.000009528 -0.000021399 -0.000015859 -0.000005728 0.000005102 -0.000007089 0.000004621 0.000005997 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:-1.3199,-.7611,.9233;-1.0553,-1.468,-.3098;-2.6691,-.7325,1.1523;-.5736,-1.3632,1.938;-.8239,.6512,.7727;-1.3278,1.2055,.0617;.1804,.7367,.5688;.4556,.351,4.4736;1.1851,2.0391,-1.416;-.6283,-.3384,-3.4558;1.6239,.8749,.1044;1.8219,.037,-.3795;1.6239,-1.3761,-1.3815;1.3015,-1.0716,-2.248;2.2437,.9519,.8705;.8566,-1.8034,-.9762;.636,2.3013,-2.1752;.7076,1.5636,-2.8025;1.0193,-.1659,3.8902;.4187,-.6371,3.2888;.3214,-.1779,-3.6342;.4691,-.3642,-4.5667;-1.8517,1.9609,-1.1421;-1.0202,2.2505,-1.5925;-2.2472,1.3083,-1.7413;-2.212,-.5465,-2.5673;-3.0145,-.9691,-2.8899;-1.958,-1.0146,-1.7474;2.9833,1.0077,2.4091;2.346,.5972,3.0346;3.8506,.6505,2.6187; Gaussian 16 GINC-CIBELES2-171 LAMSABHI Optimization 9Agua-BF3 CONF72 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:-1.3199,-.7611,.9233;-1.0553,-1.468,-.3098;-2.6691,-.7325,1.1523;-.5736,-1.3632,1.938;-.8239,.6512,.7727;-1.3278,1.2055,.0617;.1804,.7367,.5688;.4556,.351,4.4736;1.1851,2.0391,-1.416;-.6283,-.3384,-3.4558;1.6239,.8749,.1044;1.8219,.037,-.3795;1.6239,-1.3761,-1.3815;1.3015,-1.0716,-2.248;2.2437,.9519,.8705;.8566,-1.8034,-.9762;.636,2.3013,-2.1752;.7076,1.5636,-2.8025;1.0193,-.1659,3.8902;.4187,-.6371,3.2888;.3214,-.1779,-3.6342;.4691,-.3642,-4.5667;-1.8517,1.9609,-1.1421;-1.0202,2.2505,-1.5925;-2.2472,1.3083,-1.7413;-2.212,-.5465,-2.5673;-3.0145,-.9691,-2.8899;-1.958,-1.0146,-1.7474;2.9833,1.0077,2.4091;2.346,.5972,3.0346;3.8506,.6505,2.6187; Optimization 9Agua-BF3 CONF72 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/CONF72/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 1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 12 13 13 14 15 17 17 19 19 21 23 23 26 26 29 29 2 3 4 5 28 6 7 23 11 19 17 21 26 12 15 13 14 16 21 29 18 24 20 30 22 24 25 27 28 30 31 1.4458 1.3688 1.3961 1.5044 1.757 1.0328 1.0284 1.5147 1.5226 0.9619 0.973 0.9796 1.8278 0.9877 0.9884 1.7435 0.9734 0.9672 1.9186 1.708 0.9709 1.7564 0.9718 1.7534 0.9623 0.9889 0.9702 0.9626 0.9777 0.9829 0.9611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 6 7 7 12 12 12 14 9 9 18 8 8 20 10 10 14 6 6 24 17 10 10 27 15 15 30 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 24 26 26 26 29 29 29 3 4 5 4 5 5 28 6 7 7 12 15 15 14 16 16 18 24 24 20 30 30 14 22 22 24 25 25 23 27 28 28 30 31 31 109.4645 108.1311 108.2582 114.4788 108.791 107.5419 118.5316 114.3192 114.8255 107.1818 105.2148 111.4188 108.6621 107.2008 101.9688 104.3858 104.9352 105.395 105.1872 105.8794 120.3668 112.1302 106.6995 107.0721 122.113 102.5481 107.2393 104.9784 162.2318 127.5467 103.7176 106.7034 106.1923 125.1028 106.9206 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 21 11 13 11 2 19 5 5 21 11 13 11 2 19 6 7 10 12 14 15 28 30 6 7 10 12 14 15 28 30 23 11 26 13 21 29 26 29 23 11 26 13 21 29 26 29 9 4 4 1 1 3 9 2 9 4 4 1 1 3 9 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.7517 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.5064 162.1761 166.0768 164.5289 166.6295 160.7303 169.6767 175.1439 173.9748 173.9414 167.2472 173.4815 182.3604 177.633 177.5377 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 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 7 7 12 12 12 12 16 16 9 8 8 20 20 14 14 22 22 9 18 6 25 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 17 19 19 19 19 21 21 21 21 17 17 23 23 2 2 2 5 5 5 5 5 5 26 26 11 11 11 11 23 23 23 23 13 13 13 13 29 29 29 29 21 21 21 21 18 29 29 29 29 26 26 26 26 24 24 24 24 28 28 28 6 7 6 7 6 7 10 27 12 15 12 15 24 25 24 25 14 16 14 16 30 31 30 31 10 22 10 22 24 15 31 15 31 27 28 27 28 23 23 17 17 49.8453 175.1668 -68.6021 65.0898 -59.3985 -53.7849 -178.2732 -178.2975 57.2142 123.2182 -98.9184 26.2858 -92.037 -99.5714 142.1057 -126.5257 -17.9185 -1.6461 106.9611 87.9156 -18.9744 -153.8179 99.2921 21.1919 144.1212 -90.9959 31.9334 -96.0098 139.7395 7.801 -116.4497 110.9224 -105.4972 120.5431 17.348 -116.6118 -121.6217 1.4764 11.6129 134.711 -43.7221 66.8716 31.1596 -80.7932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00071 0.00131 0.00180 0.00217 0.00333 0.00388 0.00421 0.00492 0.00632 0.00730 0.00741 0.00831 0.00923 0.01004 0.01017 0.01091 0.01176 0.01243 0.01337 0.01465 0.01515 0.01552 0.01574 0.01771 0.01833 0.01848 0.01927 0.01981 0.02025 0.02188 0.02274 0.02432 0.02532 0.02693 0.02793 0.03051 0.03450 0.03705 0.04043 0.04566 0.04702 0.05117 0.05284 0.05851 0.06066 0.06453 0.06999 0.07731 0.07930 0.08493 0.08786 0.09317 0.09644 0.10500 0.11168 0.11926 0.12758 0.13285 0.16529 0.19608 0.20928 0.24332 0.26979 0.30648 0.34406 0.36249 0.41135 0.44000 0.44381 0.45983 0.47013 0.47331 0.47451 0.48468 0.49422 0.49497 0.49721 0.50219 0.51787 0.53915 0.53964 0.54128 0.54359 1.13348 1.23589 1.42059 Angle between quadratic step and forces= 60.35 degrees. 1 2 0.00068732 0.00000050 0.00000042 0.00000008 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 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 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 2.73225 2.58668 2.63828 2.84295 3.32020 1.95175 1.94331 2.86232 2.87726 1.81767 1.83866 1.85110 3.45411 1.86647 1.86784 3.29478 1.83945 1.82783 3.62554 3.22772 1.83480 3.31920 1.83647 3.31342 1.81845 1.86884 1.83340 1.81902 1.84759 1.85732 1.81616 1.91052 1.88724 1.88946 1.99803 1.89876 1.87696 2.06877 1.99525 2.00408 1.87068 1.83634 1.94463 1.89651 1.87101 1.77969 1.82188 1.83146 1.83949 1.83586 1.84794 2.10080 1.95704 1.86226 1.86876 2.13127 1.78980 1.87168 1.83222 2.83148 2.22611 1.81021 1.86233 1.85341 2.18346 1.86612 2.98018 3.20279 2.83051 2.89859 2.87157 2.90823 2.80527 2.96142 3.05684 3.03643 3.03585 2.91901 3.02782 3.18279 3.10028 3.09862 0.86996 3.05724 -1.19733 1.13603 -1.03670 -0.93872 -3.11146 -3.11188 0.99858 2.15056 -1.72645 0.45877 -1.60635 -1.73785 2.48021 -2.20829 -0.31274 -0.02873 1.86682 1.53442 -0.33116 -2.68463 1.73297 0.36987 2.51539 -1.58818 0.55734 -1.67569 2.43891 0.13615 -2.03243 1.93596 -1.84127 2.10387 0.30278 -2.03526 -2.12270 0.02577 0.20268 2.35115 -0.76309 1.16713 0.54384 -1.41011 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00003 -0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00005 -0.00007 -0.00000 -0.00085 -0.00009 -0.00003 0.00028 0.00014 0.00001 -0.00000 0.00003 -0.00041 -0.00004 0.00006 0.00018 -0.00004 0.00001 0.00132 -0.00058 0.00002 0.00006 -0.00001 -0.00053 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00004 -0.00002 -0.00001 -0.00004 -0.00013 0.00011 0.00014 -0.00008 0.00080 0.00020 -0.00028 -0.00011 0.00011 0.00012 -0.00002 0.00002 0.00021 0.00006 0.00001 -0.00011 0.00000 -0.00004 0.00035 -0.00028 -0.00140 -0.00009 0.00221 0.00034 -0.00009 -0.00003 -0.00042 0.00031 0.00011 -0.00000 -0.00013 0.00103 0.00005 -0.00009 -0.00005 0.00122 -0.00055 0.00001 0.00014 -0.00010 -0.00008 0.00005 0.00013 0.00015 -0.00006 -0.00036 -0.00030 -0.00008 0.00024 0.00074 0.00085 0.00066 -0.00094 -0.00072 -0.00093 -0.00072 -0.00111 -0.00089 -0.00054 -0.00007 0.00008 -0.00002 0.00004 -0.00006 0.00004 0.00010 -0.00030 -0.00024 0.00039 0.00031 0.00041 0.00034 -0.00052 0.00014 -0.00069 -0.00003 -0.00028 -0.00049 -0.00006 -0.00027 -0.00012 0.00106 -0.00013 0.00102 -0.00016 -0.00026 0.00029 0.00154 0.00208 -0.00007 -0.00010 0.00022 0.00020 0.00017 -0.00005 -0.00007 -0.00000 -0.00085 -0.00009 -0.00003 0.00028 0.00014 0.00001 -0.00000 0.00003 -0.00041 -0.00004 0.00006 0.00018 -0.00004 0.00001 0.00132 -0.00058 0.00002 0.00006 -0.00001 -0.00053 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00004 -0.00002 -0.00001 -0.00004 -0.00013 0.00011 0.00014 -0.00008 0.00080 0.00020 -0.00028 -0.00011 0.00011 0.00012 -0.00002 0.00002 0.00021 0.00006 0.00001 -0.00011 0.00000 -0.00004 0.00035 -0.00028 -0.00140 -0.00009 0.00221 0.00034 -0.00009 -0.00003 -0.00042 0.00031 0.00011 -0.00000 -0.00013 0.00103 0.00005 -0.00009 -0.00005 0.00122 -0.00055 0.00001 0.00014 -0.00010 -0.00008 0.00005 0.00013 0.00015 -0.00006 -0.00036 -0.00030 -0.00008 0.00024 0.00074 0.00085 0.00066 -0.00094 -0.00072 -0.00093 -0.00072 -0.00111 -0.00089 -0.00054 -0.00007 0.00008 -0.00002 0.00004 -0.00006 0.00004 0.00010 -0.00030 -0.00024 0.00039 0.00031 0.00041 0.00034 -0.00052 0.00014 -0.00069 -0.00003 -0.00028 -0.00049 -0.00006 -0.00027 -0.00012 0.00106 -0.00013 0.00102 -0.00016 -0.00026 0.00029 0.00154 0.00208 -0.00007 -0.00010 0.00022 0.00020 2.73242 2.58663 2.63820 2.84295 3.31934 1.95166 1.94328 2.86260 2.87740 1.81768 1.83866 1.85113 3.45370 1.86643 1.86790 3.29496 1.83941 1.82784 3.62686 3.22713 1.83482 3.31926 1.83646 3.31289 1.81844 1.86884 1.83340 1.81902 1.84763 1.85736 1.81614 1.91051 1.88720 1.88933 1.99815 1.89890 1.87688 2.06957 1.99545 2.00380 1.87057 1.83645 1.94474 1.89649 1.87102 1.77990 1.82193 1.83148 1.83938 1.83587 1.84791 2.10115 1.95676 1.86085 1.86867 2.13349 1.79014 1.87159 1.83218 2.83106 2.22642 1.81033 1.86232 1.85327 2.18448 1.86617 2.98009 3.20274 2.83172 2.89804 2.87158 2.90838 2.80517 2.96134 3.05689 3.03657 3.03600 2.91896 3.02747 3.18249 3.10020 3.09885 0.87070 3.05808 -1.19667 1.13509 -1.03742 -0.93966 -3.11217 -3.11298 0.99769 2.15003 -1.72652 0.45885 -1.60637 -1.73781 2.48016 -2.20825 -0.31264 -0.02903 1.86658 1.53480 -0.33085 -2.68422 1.73331 0.36935 2.51553 -1.58887 0.55731 -1.67597 2.43843 0.13609 -2.03270 1.93584 -1.84021 2.10375 0.30380 -2.03542 -2.12296 0.02606 0.20422 2.35323 -0.76317 1.16703 0.54405 -1.40991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.003393 0.000687 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.315537e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1086.0634748271 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) -0.0338003724 0.000000 1.445843 0.000000 1.368813 2.298492 0.000000 1.396116 2.301288 2.325184 0.000000 1.504425 2.390965 2.337435 2.340627 0.000000 2.147040 2.712920 2.596924 3.269195 1.032820 0.000000 2.149397 2.675773 3.258645 2.617816 1.028354 1.658834 0.000000 4.122270 5.335958 4.687082 3.229019 3.927263 4.834796 3.933426 0.000000 4.425843 4.306131 5.397426 5.090967 3.279096 3.032026 2.577760 6.169979 0.000000 4.453534 3.369806 5.055177 5.490609 4.347225 3.904640 4.243501 8.032758 3.619640 0.000000 3.465944 3.583169 4.702275 3.633205 2.547173 2.970460 1.522581 4.552875 1.964554 4.384037 0.000000 3.493532 3.247790 4.806996 3.615164 2.950397 3.388334 2.020674 5.051424 2.342756 3.950736 0.987693 0.000000 3.788939 2.887045 5.026314 3.980957 3.839527 4.178498 3.217253 6.215195 3.443411 3.232942 2.697191 1.743523 0.000000 4.126173 3.077044 5.238555 4.596045 4.075539 4.175312 3.529989 6.922301 3.222139 2.391743 3.070295 2.234084 0.973396 0.000000 3.954223 4.258214 5.201145 3.799485 3.083805 3.670731 2.096279 4.066970 2.744241 5.350710 0.988418 1.605392 3.297665 3.834963 0.000000 3.071148 2.052343 4.255369 3.275979 3.450825 3.860407 3.049003 5.873851 3.881531 3.240313 2.988320 2.162150 0.967246 1.533265 3.595245 0.000000 4.775377 4.532940 5.585629 5.640050 3.680237 3.171931 3.191384 6.931272 0.972977 3.194712 2.864814 3.123822 3.889567 3.438654 3.698944 4.281911 0.000000 4.836985 4.302543 5.684565 5.716634 3.994988 3.531991 3.510977 7.380680 1.541541 2.414384 3.124689 3.072964 3.391206 2.757585 4.027942 3.833298 0.970936 0.000000 3.824712 4.862097 4.628376 2.789616 3.712628 4.695423 3.542622 0.961870 5.748466 7.530493 3.972501 4.349139 5.442457 6.211048 3.444828 5.137111 6.559190 6.919519 0.000000 2.938301 3.976631 3.756137 1.826629 3.087793 4.106051 3.056582 1.543096 5.466672 6.831963 3.725458 3.984907 4.879567 5.623560 3.421044 4.443278 6.207810 6.483071 0.971816 0.000000 4.879068 3.822483 5.671103 5.766795 4.628226 4.277142 4.303676 8.126123 3.252943 0.979559 4.096627 3.590421 2.864764 1.918551 5.026332 3.161286 2.893777 1.968213 7.556722 6.938946 0.000000 5.787780 4.654377 6.533809 6.663076 5.586794 5.207215 5.260060 9.068495 4.026810 1.561722 4.968711 4.418579 3.535965 2.563134 5.868898 3.887559 3.584890 2.624053 8.477075 7.860416 0.962282 0.000000 3.458015 3.617204 3.631332 4.708540 2.537357 1.514675 2.924926 6.281023 3.050057 3.483786 3.848697 4.216407 4.824100 4.512347 4.673409 4.640297 2.715045 3.076470 6.171695 5.615800 3.937950 4.745488 0.000000 3.935571 3.933667 4.376149 5.071785 2.861913 1.980689 2.899021 6.525610 2.222423 3.213729 3.429721 3.801161 4.493078 4.105638 4.290234 4.509614 1.756447 2.218414 6.329189 5.851156 3.444681 4.230881 0.988946 0.000000 3.498895 3.343268 3.565858 4.845111 2.962725 2.026459 3.399458 6.844394 3.524226 2.876158 4.310381 4.475281 4.724450 4.302763 5.207334 4.461139 3.080063 3.149969 6.675074 6.016085 3.519933 4.261280 0.970192 1.554106 0.000000 3.609202 2.698730 3.752151 4.863048 3.810148 3.280697 4.147918 7.582558 4.421647 1.827836 4.885945 4.625941 4.099801 3.566838 5.823801 3.678015 4.046533 3.610014 7.230866 6.420506 2.773536 3.349524 2.906545 3.192764 2.030740 0.000000 4.177973 3.277787 4.063758 5.424202 4.564944 4.035498 5.007915 8.246461 5.371914 2.532191 5.820686 5.541189 4.894439 4.364666 6.743783 4.398162 4.952911 4.502903 7.930070 7.076250 3.508321 3.913208 3.604330 4.003188 2.663514 0.962585 0.000000 2.757560 1.756973 2.998836 3.952253 3.226810 2.932382 3.606204 6.811053 4.394804 2.268138 4.453061 4.155119 3.618685 3.298274 5.326808 3.023131 4.231682 3.855705 6.431732 5.581638 3.075136 3.776638 3.038303 3.400659 2.340861 0.977703 1.556747 0.000000 4.884016 5.461906 6.046309 4.300557 4.159258 4.912766 3.363984 3.329069 4.350697 7.018035 2.679023 3.172877 4.679596 5.370312 1.708035 4.887285 5.310287 5.713823 2.725488 3.171217 6.709164 7.540855 6.074256 5.795309 6.683850 7.360111 8.243794 6.766320 0.000000 4.443113 5.198042 5.519311 3.683722 3.894518 4.765014 3.284760 2.388462 4.820251 7.200539 3.030628 3.499206 4.890503 5.637537 2.195373 4.905924 5.742007 6.139195 1.753386 2.302738 7.012369 7.888400 6.076622 5.956121 6.664254 7.311979 8.141729 6.632526 0.982853 0.000000 5.621395 6.093593 6.824147 4.908284 5.025714 5.801881 4.204687 3.880190 5.031068 7.611666 3.366007 3.671600 5.006595 5.757394 2.393524 5.282848 6.003350 6.332486 3.209207 3.726197 7.227707 8.005810 6.955292 6.634661 7.524909 8.067319 8.949625 7.454855 0.961069 1.561888 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:.533,-1.6765,-.159;-.5036,-1.3323,-1.1064;.2709,-2.9089,.376;1.7651,-1.5778,-.8081;.5195,-.6557,.946;-.3416,-.6576,1.5163;.6796,.3131,.6407;4.4417,-.8193,.8311;-.8666,2.3079,1.1651;-3.3335,.4582,-.7308;.749,1.7652,.1881;.3943,1.7666,-.7337;-.5653,1.3653,-2.133;-1.4995,1.4739,-1.8821;1.6813,2.0931,.1687;-.4422,.4078,-2.1928;-1.7789,2.1697,1.4738;-2.3156,2.1448,.665;4.1119,-.3457,.0616;3.3537,-.8601,-.2624;-3.1713,1.4005,-.9436;-3.9851,1.7493,-1.3204;-1.6774,-.445,2.198;-1.8155,.5294,2.1009;-2.3552,-.8517,1.6355;-3.0533,-1.2754,-.2238;-3.6235,-2.0336,-.3866;-2.1812,-1.4916,-.6095;3.379,2.2749,.2151;3.7534,1.3677,.1618;3.8925,2.825,-.3827; 0.5620889 0.3740252 0.2984285 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= 1.90D-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 -1012.99196584899 -1012.99196585 1 1.009871326466e+03 -4.573678003099e+03 1.464785036329e+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= 840000000 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 80.66% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 4.46D+01 1.15D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 3.14D+00 2.02D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.49D-02 1.73D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.75D-04 1.21D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.92D-07 3.10D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.56D-10 1.32D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.68D-13 2.96D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.52D-16 1.18D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.671 1.663 94.022 0.161 -1.690 83.309 114.200 2.498 111.447 0.272 -2.678 102.598 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9888.600S Fri Sep 30 01:44:49 2022 -24.66924 -24.66111 -24.64761 -19.17653 -19.17559 -19.16870 -19.14358 -19.13976 -19.13930 -19.13614 -19.13471 -19.12666 -6.87942 -1.21814 -1.17746 -1.17030 -1.07726 -1.06753 -1.05456 -1.03839 -1.03351 -1.03076 -1.02334 -1.01640 -1.00943 -0.60759 -0.59551 -0.59157 -0.57900 -0.56448 -0.56119 -0.55098 -0.54916 -0.54820 -0.53942 -0.53650 -0.51836 -0.50678 -0.46678 -0.45482 -0.44557 -0.43901 -0.43164 -0.43000 -0.41991 -0.41723 -0.40923 -0.40735 -0.39643 -0.38951 -0.38547 -0.38416 -0.37656 -0.37248 -0.36073 -0.34673 -0.34008 -0.33790 -0.33203 -0.33008 -0.31974 -0.02737 -0.00233 0.01129 0.03061 0.03415 0.04273 0.05827 0.07346 0.07620 0.09082 0.09344 0.10066 0.10955 0.11856 0.12128 0.12696 0.13168 0.13277 0.14403 0.15066 0.15646 0.16348 0.16779 0.17185 0.17522 0.18060 0.18629 0.18916 0.20202 0.20291 0.20792 0.20972 0.21277 0.21956 0.22366 0.22641 0.23382 0.23568 0.23879 0.24399 0.24758 0.25204 0.25676 0.26496 0.27002 0.27347 0.27761 0.28202 0.28499 0.29169 0.29854 0.30119 0.30810 0.31278 0.31545 0.32664 0.34437 0.34701 0.35507 0.35904 0.37138 0.38427 0.38989 0.40591 0.41036 0.42170 0.44457 0.45624 0.46107 0.47833 0.48919 0.49132 0.49500 0.49653 0.51357 0.52004 0.52491 0.53768 0.54761 0.54876 0.55896 0.56565 0.57436 0.59415 0.59827 0.60173 0.60983 0.61855 0.62891 0.64370 0.65489 0.66304 0.68570 0.70038 0.71103 0.77402 0.90666 0.91731 0.93295 0.93638 0.94463 0.94690 0.95710 0.96403 0.97408 0.98796 0.99692 1.00170 1.00731 1.01676 1.02703 1.03241 1.03412 1.04759 1.05319 1.05844 1.07253 1.07839 1.08765 1.09321 1.10413 1.11365 1.12905 1.18489 1.21124 1.21662 1.22413 1.24039 1.26306 1.27496 1.27757 1.29122 1.30201 1.30701 1.31323 1.32830 1.33005 1.34663 1.34871 1.35391 1.35776 1.36559 1.37956 1.38949 1.39932 1.41174 1.41231 1.42326 1.43364 1.45088 1.45230 1.46122 1.46202 1.47117 1.48737 1.49917 1.51116 1.51855 1.52815 1.53930 1.56778 1.58519 1.59323 1.60091 1.61312 1.61604 1.63516 1.65737 1.66337 1.68643 1.69912 1.70688 1.71639 1.73026 1.75023 1.75121 1.76768 1.79308 1.81182 1.84680 1.86328 1.96168 1.99292 2.00478 2.01087 2.01713 2.03783 2.03884 2.09197 2.10662 2.13326 2.16477 2.21061 2.21815 2.26100 2.26741 2.27844 2.29281 2.30602 2.32897 2.34633 2.36061 2.38470 2.41437 2.42771 2.44550 2.46908 2.47775 2.49333 2.50634 2.60890 2.62235 2.63550 2.66681 2.67632 2.69620 2.70461 2.74188 2.77011 2.79720 2.81622 2.82865 2.89853 2.90916 3.04413 3.05726 3.09291 3.09802 3.10487 3.10843 3.10893 3.11472 3.12180 3.12580 3.14830 3.15852 3.16640 3.17248 3.18193 3.20463 3.24618 3.26481 3.29067 3.29190 3.29528 3.30475 3.31738 3.33419 3.34269 3.35196 3.44413 3.61581 3.65763 3.67919 3.68655 3.69268 3.70918 3.72123 3.72244 3.76752 3.79226 3.79570 3.80571 3.81107 3.82720 3.83540 3.86824 3.87664 3.87984 3.88905 3.89342 3.90498 3.91007 3.91626 3.93476 3.94382 3.95879 3.97536 4.07162 4.23471 4.25417 4.38583 4.62653 4.65720 4.96487 4.97002 4.97185 4.99164 4.99601 5.01424 5.02651 5.06189 5.13990 5.34466 5.36373 5.37421 5.38773 5.39120 5.42448 5.44106 5.46227 5.54751 5.61178 5.62747 5.63771 5.64300 5.65027 5.65607 5.68615 5.70634 5.75278 6.32468 6.33098 6.38893 6.39965 6.42490 6.44734 6.51183 6.60647 6.70643 14.54887 49.86405 49.87623 49.88317 49.89508 49.91345 49.92364 49.92823 49.94856 49.96915 66.83001 66.83485 66.85011 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 0.830738 -0.405838 -0.284902 -0.340224 -0.850465 0.533599 0.532224 0.269077 0.320180 0.365234 -0.967315 0.419364 -0.559413 0.337082 0.521931 0.263336 -0.603579 0.322971 -0.599030 0.307806 -0.711628 0.316381 -0.669772 0.381791 0.316134 -0.645153 0.326582 0.275438 -0.687520 0.404161 0.280809 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 0.830738 -0.405838 -0.284902 -0.340224 0.215359 -0.026021 0.041005 0.039572 -0.022147 -0.030013 0.028153 -0.043133 -0.002549 -0.00000 -1.28853109e+00 2.19082135e-01 -8.71385952e-01 1.01670636e+02 1.66263092e+00 9.40223770e+01 1.61012625e-01 -1.69015851e+00 8.33087846e+01 -6.5708 -3.9910 -2.8899 0.0009 0.0010 0.0010 25.2198 33.1843 48.2321 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 25.2050 33.1840 48.2314 49.4802 62.1487 74.0316 79.7768 91.6694 96.0480 107.7877 127.7116 150.1004 156.9555 161.6454 174.8977 189.7762 196.5343 205.3304 213.8814 230.6787 247.3932 258.4486 268.2157 282.1869 284.0672 292.4622 311.7923 320.9007 351.6930 354.5066 366.0036 397.7677 428.5112 468.2072 478.2297 490.7078 497.7444 505.6492 524.9466 543.5090 561.0651 590.4692 615.3533 648.6596 678.5234 728.7002 735.6799 744.1094 782.7231 808.7951 831.2367 881.5507 916.4254 928.7072 990.3583 1026.3682 1062.3610 1149.7157 1282.5854 1386.3581 1632.4342 1634.6525 1647.8577 1652.1583 1666.9292 1685.9267 1700.0705 1722.1745 1793.0776 2520.9144 2708.7209 3348.8848 3369.4989 3377.5218 3478.3547 3522.1026 3592.7295 3655.3207 3661.5960 3698.0803 3727.0444 3733.0886 3799.3119 3875.8182 3878.5238 3887.0689 3890.7918 5.2847 10.3162 5.4650 6.8363 6.2485 6.5708 6.9373 6.8576 7.7636 8.4855 6.6358 6.3454 5.5386 5.3346 4.7121 2.2101 1.6699 5.9946 5.8179 5.5022 5.9021 4.3338 1.5614 5.9369 1.4488 2.1687 4.7940 1.1366 1.1502 1.1835 3.8292 4.9275 1.1790 1.1174 1.2578 4.3312 1.1207 2.9700 6.5849 1.1944 1.0749 1.0872 1.1272 1.0703 1.0721 2.1563 1.0500 1.6494 1.1285 1.0485 1.0815 1.0710 5.3974 1.0752 1.0837 8.5642 1.1140 4.0004 1.0960 1.2174 1.0787 1.0815 1.0755 1.0729 1.0703 1.0755 1.0695 1.0669 1.0606 1.1237 1.0524 1.0576 1.0767 1.0656 1.0641 1.0615 1.0592 1.0536 1.0519 1.0556 1.0758 1.0693 1.0715 1.0691 1.0690 1.0720 1.0679 0.0020 0.0067 0.0075 0.0099 0.0142 0.0212 0.0260 0.0340 0.0422 0.0581 0.0638 0.0842 0.0804 0.0821 0.0849 0.0469 0.0380 0.1489 0.1568 0.1725 0.2128 0.1706 0.0662 0.2785 0.0689 0.1093 0.2746 0.0690 0.0838 0.0876 0.3022 0.4593 0.1276 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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:-1.3199,-.7611,.9233;-1.0553,-1.468,-.3098;-2.6691,-.7325,1.1523;-.5736,-1.3632,1.938;-.8239,.6512,.7727;-1.3278,1.2055,.0617;.1804,.7367,.5688;.4556,.351,4.4736;1.1851,2.0391,-1.416;-.6283,-.3384,-3.4558;1.6239,.8749,.1044;1.8219,.037,-.3795;1.6239,-1.3761,-1.3815;1.3015,-1.0716,-2.248;2.2437,.9519,.8705;.8566,-1.8034,-.9762;.636,2.3013,-2.1752;.7076,1.5636,-2.8025;1.0193,-.1659,3.8902;.4187,-.6371,3.2888;.3214,-.1779,-3.6342;.4691,-.3642,-4.5667;-1.8517,1.9609,-1.1421;-1.0202,2.2505,-1.5925;-2.2472,1.3083,-1.7413;-2.212,-.5465,-2.5673;-3.0145,-.9691,-2.8899;-1.958,-1.0146,-1.7474;2.9833,1.0077,2.4091;2.346,.5972,3.0346;3.8506,.6505,2.6187; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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:-1.3199,-.7611,.9233;-1.0553,-1.468,-.3098;-2.6691,-.7325,1.1523;-.5736,-1.3632,1.938;-.8239,.6512,.7727;-1.3278,1.2055,.0617;.1804,.7367,.5688;.4556,.351,4.4736;1.1851,2.0391,-1.416;-.6283,-.3384,-3.4558;1.6239,.8749,.1044;1.8219,.037,-.3795;1.6239,-1.3761,-1.3815;1.3015,-1.0716,-2.248;2.2437,.9519,.8705;.8566,-1.8034,-.9762;.636,2.3013,-2.1752;.7076,1.5636,-2.8025;1.0193,-.1659,3.8902;.4187,-.6371,3.2888;.3214,-.1779,-3.6342;.4691,-.3642,-4.5667;-1.8517,1.9609,-1.1421;-1.0202,2.2505,-1.5925;-2.2472,1.3083,-1.7413;-2.212,-.5465,-2.5673;-3.0145,-.9691,-2.8899;-1.958,-1.0146,-1.7474;2.9833,1.0077,2.4091;2.346,.5972,3.0346;3.8506,.6505,2.6187; 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 CONF72 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 1086.0634748271 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) -0.0338003724 0.000000 1.445843 0.000000 1.368813 2.298492 0.000000 1.396116 2.301288 2.325184 0.000000 1.504425 2.390965 2.337435 2.340627 0.000000 2.147040 2.712920 2.596924 3.269195 1.032820 0.000000 2.149397 2.675773 3.258645 2.617816 1.028354 1.658834 0.000000 4.122270 5.335958 4.687082 3.229019 3.927263 4.834796 3.933426 0.000000 4.425843 4.306131 5.397426 5.090967 3.279096 3.032026 2.577760 6.169979 0.000000 4.453534 3.369806 5.055177 5.490609 4.347225 3.904640 4.243501 8.032758 3.619640 0.000000 3.465944 3.583169 4.702275 3.633205 2.547173 2.970460 1.522581 4.552875 1.964554 4.384037 0.000000 3.493532 3.247790 4.806996 3.615164 2.950397 3.388334 2.020674 5.051424 2.342756 3.950736 0.987693 0.000000 3.788939 2.887045 5.026314 3.980957 3.839527 4.178498 3.217253 6.215195 3.443411 3.232942 2.697191 1.743523 0.000000 4.126173 3.077044 5.238555 4.596045 4.075539 4.175312 3.529989 6.922301 3.222139 2.391743 3.070295 2.234084 0.973396 0.000000 3.954223 4.258214 5.201145 3.799485 3.083805 3.670731 2.096279 4.066970 2.744241 5.350710 0.988418 1.605392 3.297665 3.834963 0.000000 3.071148 2.052343 4.255369 3.275979 3.450825 3.860407 3.049003 5.873851 3.881531 3.240313 2.988320 2.162150 0.967246 1.533265 3.595245 0.000000 4.775377 4.532940 5.585629 5.640050 3.680237 3.171931 3.191384 6.931272 0.972977 3.194712 2.864814 3.123822 3.889567 3.438654 3.698944 4.281911 0.000000 4.836985 4.302543 5.684565 5.716634 3.994988 3.531991 3.510977 7.380680 1.541541 2.414384 3.124689 3.072964 3.391206 2.757585 4.027942 3.833298 0.970936 0.000000 3.824712 4.862097 4.628376 2.789616 3.712628 4.695423 3.542622 0.961870 5.748466 7.530493 3.972501 4.349139 5.442457 6.211048 3.444828 5.137111 6.559190 6.919519 0.000000 2.938301 3.976631 3.756137 1.826629 3.087793 4.106051 3.056582 1.543096 5.466672 6.831963 3.725458 3.984907 4.879567 5.623560 3.421044 4.443278 6.207810 6.483071 0.971816 0.000000 4.879068 3.822483 5.671103 5.766795 4.628226 4.277142 4.303676 8.126123 3.252943 0.979559 4.096627 3.590421 2.864764 1.918551 5.026332 3.161286 2.893777 1.968213 7.556722 6.938946 0.000000 5.787780 4.654377 6.533809 6.663076 5.586794 5.207215 5.260060 9.068495 4.026810 1.561722 4.968711 4.418579 3.535965 2.563134 5.868898 3.887559 3.584890 2.624053 8.477075 7.860416 0.962282 0.000000 3.458015 3.617204 3.631332 4.708540 2.537357 1.514675 2.924926 6.281023 3.050057 3.483786 3.848697 4.216407 4.824100 4.512347 4.673409 4.640297 2.715045 3.076470 6.171695 5.615800 3.937950 4.745488 0.000000 3.935571 3.933667 4.376149 5.071785 2.861913 1.980689 2.899021 6.525610 2.222423 3.213729 3.429721 3.801161 4.493078 4.105638 4.290234 4.509614 1.756447 2.218414 6.329189 5.851156 3.444681 4.230881 0.988946 0.000000 3.498895 3.343268 3.565858 4.845111 2.962725 2.026459 3.399458 6.844394 3.524226 2.876158 4.310381 4.475281 4.724450 4.302763 5.207334 4.461139 3.080063 3.149969 6.675074 6.016085 3.519933 4.261280 0.970192 1.554106 0.000000 3.609202 2.698730 3.752151 4.863048 3.810148 3.280697 4.147918 7.582558 4.421647 1.827836 4.885945 4.625941 4.099801 3.566838 5.823801 3.678015 4.046533 3.610014 7.230866 6.420506 2.773536 3.349524 2.906545 3.192764 2.030740 0.000000 4.177973 3.277787 4.063758 5.424202 4.564944 4.035498 5.007915 8.246461 5.371914 2.532191 5.820686 5.541189 4.894439 4.364666 6.743783 4.398162 4.952911 4.502903 7.930070 7.076250 3.508321 3.913208 3.604330 4.003188 2.663514 0.962585 0.000000 2.757560 1.756973 2.998836 3.952253 3.226810 2.932382 3.606204 6.811053 4.394804 2.268138 4.453061 4.155119 3.618685 3.298274 5.326808 3.023131 4.231682 3.855705 6.431732 5.581638 3.075136 3.776638 3.038303 3.400659 2.340861 0.977703 1.556747 0.000000 4.884016 5.461906 6.046309 4.300557 4.159258 4.912766 3.363984 3.329069 4.350697 7.018035 2.679023 3.172877 4.679596 5.370312 1.708035 4.887285 5.310287 5.713823 2.725488 3.171217 6.709164 7.540855 6.074256 5.795309 6.683850 7.360111 8.243794 6.766320 0.000000 4.443113 5.198042 5.519311 3.683722 3.894518 4.765014 3.284760 2.388462 4.820251 7.200539 3.030628 3.499206 4.890503 5.637537 2.195373 4.905924 5.742007 6.139195 1.753386 2.302738 7.012369 7.888400 6.076622 5.956121 6.664254 7.311979 8.141729 6.632526 0.982853 0.000000 5.621395 6.093593 6.824147 4.908284 5.025714 5.801881 4.204687 3.880190 5.031068 7.611666 3.366007 3.671600 5.006595 5.757394 2.393524 5.282848 6.003350 6.332486 3.209207 3.726197 7.227707 8.005810 6.955292 6.634661 7.524909 8.067319 8.949625 7.454855 0.961069 1.561888 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:.533,-1.6765,-.159;-.5036,-1.3323,-1.1064;.2709,-2.9089,.376;1.7651,-1.5778,-.8081;.5195,-.6557,.946;-.3416,-.6576,1.5163;.6796,.3131,.6407;4.4417,-.8193,.8311;-.8666,2.3079,1.1651;-3.3335,.4582,-.7308;.749,1.7652,.1881;.3943,1.7666,-.7337;-.5653,1.3653,-2.133;-1.4995,1.4739,-1.8821;1.6813,2.0931,.1687;-.4422,.4078,-2.1928;-1.7789,2.1697,1.4738;-2.3156,2.1448,.665;4.1119,-.3457,.0616;3.3537,-.8601,-.2624;-3.1713,1.4005,-.9436;-3.9851,1.7493,-1.3204;-1.6774,-.445,2.198;-1.8155,.5294,2.1009;-2.3552,-.8517,1.6355;-3.0533,-1.2754,-.2238;-3.6235,-2.0336,-.3866;-2.1812,-1.4916,-.6095;3.379,2.2749,.2151;3.7534,1.3677,.1618;3.8925,2.825,-.3827; 0.5620889 0.3740252 0.2984285 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= 1.90D-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 -1012.99196584895 -1012.99196585 1 1.009871317985e+03 -4.573678002487e+03 1.464785044199e+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. PT95.900S Fri Sep 30 01:45:01 2022 -24.66924 -24.66111 -24.64761 -19.17653 -19.17559 -19.16870 -19.14359 -19.13976 -19.13930 -19.13614 -19.13471 -19.12666 -6.87942 -1.21814 -1.17746 -1.17030 -1.07726 -1.06753 -1.05456 -1.03839 -1.03351 -1.03076 -1.02334 -1.01640 -1.00943 -0.60759 -0.59551 -0.59157 -0.57900 -0.56448 -0.56119 -0.55098 -0.54916 -0.54820 -0.53942 -0.53650 -0.51836 -0.50678 -0.46678 -0.45482 -0.44557 -0.43901 -0.43164 -0.43000 -0.41990 -0.41723 -0.40923 -0.40735 -0.39643 -0.38951 -0.38547 -0.38416 -0.37656 -0.37248 -0.36073 -0.34673 -0.34008 -0.33790 -0.33203 -0.33008 -0.31974 -0.02737 -0.00233 0.01129 0.03061 0.03415 0.04273 0.05827 0.07346 0.07620 0.09082 0.09344 0.10066 0.10955 0.11856 0.12128 0.12696 0.13168 0.13277 0.14403 0.15066 0.15646 0.16348 0.16779 0.17185 0.17522 0.18061 0.18629 0.18916 0.20202 0.20291 0.20792 0.20972 0.21277 0.21956 0.22366 0.22641 0.23382 0.23568 0.23879 0.24399 0.24758 0.25204 0.25676 0.26496 0.27002 0.27347 0.27761 0.28202 0.28499 0.29169 0.29854 0.30119 0.30810 0.31278 0.31545 0.32664 0.34437 0.34701 0.35507 0.35904 0.37138 0.38427 0.38989 0.40591 0.41036 0.42170 0.44457 0.45624 0.46107 0.47833 0.48919 0.49132 0.49500 0.49653 0.51357 0.52004 0.52491 0.53768 0.54761 0.54876 0.55896 0.56565 0.57436 0.59415 0.59827 0.60173 0.60983 0.61855 0.62891 0.64370 0.65489 0.66304 0.68570 0.70038 0.71103 0.77402 0.90666 0.91731 0.93295 0.93638 0.94463 0.94690 0.95710 0.96403 0.97408 0.98796 0.99692 1.00170 1.00731 1.01676 1.02703 1.03241 1.03412 1.04759 1.05319 1.05844 1.07253 1.07839 1.08765 1.09321 1.10413 1.11365 1.12905 1.18489 1.21124 1.21662 1.22413 1.24039 1.26306 1.27496 1.27757 1.29122 1.30201 1.30701 1.31323 1.32830 1.33005 1.34663 1.34871 1.35391 1.35776 1.36559 1.37956 1.38949 1.39932 1.41174 1.41231 1.42326 1.43364 1.45088 1.45230 1.46122 1.46202 1.47117 1.48737 1.49917 1.51116 1.51855 1.52815 1.53930 1.56778 1.58519 1.59323 1.60091 1.61312 1.61604 1.63516 1.65737 1.66337 1.68643 1.69912 1.70688 1.71639 1.73026 1.75023 1.75121 1.76768 1.79308 1.81182 1.84680 1.86328 1.96168 1.99292 2.00478 2.01087 2.01713 2.03783 2.03884 2.09197 2.10662 2.13326 2.16477 2.21061 2.21815 2.26100 2.26741 2.27844 2.29281 2.30602 2.32897 2.34633 2.36061 2.38470 2.41437 2.42771 2.44550 2.46908 2.47775 2.49333 2.50634 2.60890 2.62235 2.63550 2.66681 2.67632 2.69620 2.70461 2.74188 2.77011 2.79720 2.81622 2.82865 2.89853 2.90916 3.04413 3.05726 3.09291 3.09802 3.10487 3.10843 3.10893 3.11472 3.12180 3.12580 3.14830 3.15852 3.16640 3.17248 3.18193 3.20463 3.24618 3.26481 3.29067 3.29190 3.29528 3.30475 3.31738 3.33419 3.34269 3.35196 3.44413 3.61581 3.65763 3.67919 3.68655 3.69268 3.70918 3.72123 3.72244 3.76752 3.79226 3.79570 3.80571 3.81107 3.82720 3.83540 3.86824 3.87664 3.87984 3.88905 3.89342 3.90498 3.91007 3.91626 3.93476 3.94382 3.95879 3.97536 4.07162 4.23471 4.25417 4.38583 4.62653 4.65720 4.96487 4.97002 4.97185 4.99164 4.99601 5.01424 5.02651 5.06189 5.13990 5.34466 5.36373 5.37421 5.38773 5.39120 5.42448 5.44106 5.46227 5.54751 5.61178 5.62747 5.63771 5.64300 5.65027 5.65607 5.68615 5.70634 5.75278 6.32468 6.33098 6.38893 6.39965 6.42490 6.44734 6.51183 6.60647 6.70643 14.54887 49.86405 49.87623 49.88317 49.89508 49.91345 49.92364 49.92823 49.94856 49.96915 66.83001 66.83485 66.85011 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 0.830738 -0.405839 -0.284902 -0.340223 -0.850464 0.533599 0.532224 0.269078 0.320180 0.365234 -0.967315 0.419364 -0.559413 0.337082 0.521931 0.263336 -0.603579 0.322971 -0.599031 0.307806 -0.711628 0.316381 -0.669772 0.381791 0.316134 -0.645153 0.326582 0.275438 -0.687519 0.404161 0.280809 -0.00000 -3.2751 0.5569 -2.2148 3.9927 -51.9228 -86.6062 -91.6411 7.0221 11.9606 -4.8562 24.8006 -9.8829 -14.9177 7.0221 11.9606 -4.8562 -61.4560 9.0507 -14.3899 -5.9437 -4.6363 -24.9249 9.0254 -13.3043 -24.3782 -9.3010 -1848.4349 -1392.4568 -774.3999 41.1930 197.1050 105.6375 -41.8298 51.6901 23.3598 -445.0596 -497.0042 -379.2035 -123.5676 18.2874 -3.8673 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9919658 RMSD=1.972e-09 Dipole=0.0405813,-0.6765113,-1.4171478 Quadrupole=-1.4089904,-13.749636,15.1586264,2.0416015,9.0756186,8.9950383 PG=C01 [X(B1F3H18O9)] 0 -1.3198650605 -0.7610759566 0.9233316861 0 -1.0553076804 -1.468022049 -0.3098344462 0 -2.6690945161 -0.7324907876 1.1522707043 0 -0.5735608142 -1.3632147718 1.9380227855 0 -0.8238638901 0.6512255807 0.772726832 0 -1.327834061 1.2054799304 0.0617185822 0 0.1804312783 0.7366910708 0.5687713053 0 0.4556387493 0.3509614427 4.4735525851 0 1.1850561409 2.0391056143 -1.4159937154 0 -0.6282694951 -0.3384396824 -3.4558278588 0 1.623869944 0.8749461556 0.1044171739 0 1.8218918612 0.0369747 -0.3794516787 0 1.6239048366 -1.3760519876 -1.3814645448 0 1.3015116629 -1.071586097 -2.2479879898 0 2.2436948094 0.9518529488 0.8704937701 0 0.8566433991 -1.8034226872 -0.9762135316 0 0.6359523238 2.3012580751 -2.1752340291 0 0.7076414767 1.5635891363 -2.8024668427 0 1.0193495339 -0.1658611278 3.8901846937 0 0.418718889 -0.6370689703 3.2888255683 0 0.3214378661 -0.1779268577 -3.6342298338 0 0.4691354243 -0.3641775815 -4.5666903117 0 -1.8516720843 1.9608651296 -1.1421194188 0 -1.0202389975 2.2504764491 -1.5925176194 0 -2.2471824596 1.3082831869 -1.7412696288 0 -2.2119914853 -0.5465378139 -2.5672873985 0 -3.0144802229 -0.9690583148 -2.889866558 0 -1.9580488189 -1.0146448424 -1.7473535401 0 2.9833300582 1.0077430634 2.4090640008 0 2.3460278959 0.5972168127 3.0346156451 0 3.8505677659 0.6505031794 2.6186650589 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:-1.3199,-.7611,.9233;-1.0553,-1.468,-.3098;-2.6691,-.7325,1.1523;-.5736,-1.3632,1.938;-.8239,.6512,.7727;-1.3278,1.2055,.0617;.1804,.7367,.5688;.4556,.351,4.4736;1.1851,2.0391,-1.416;-.6283,-.3384,-3.4558;1.6239,.8749,.1044;1.8219,.037,-.3795;1.6239,-1.3761,-1.3815;1.3015,-1.0716,-2.248;2.2437,.9519,.8705;.8566,-1.8034,-.9762;.636,2.3013,-2.1752;.7076,1.5636,-2.8025;1.0193,-.1659,3.8902;.4187,-.6371,3.2888;.3214,-.1779,-3.6342;.4691,-.3642,-4.5667;-1.8517,1.9609,-1.1421;-1.0202,2.2505,-1.5925;-2.2472,1.3083,-1.7413;-2.212,-.5465,-2.5673;-3.0145,-.9691,-2.8899;-1.958,-1.0146,-1.7474;2.9833,1.0077,2.4091;2.346,.5972,3.0346;3.8506,.6505,2.6187; 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 CONF72 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 1086.0634748271 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) -0.0338003724 0.000000 1.445843 0.000000 1.368813 2.298492 0.000000 1.396116 2.301288 2.325184 0.000000 1.504425 2.390965 2.337435 2.340627 0.000000 2.147040 2.712920 2.596924 3.269195 1.032820 0.000000 2.149397 2.675773 3.258645 2.617816 1.028354 1.658834 0.000000 4.122270 5.335958 4.687082 3.229019 3.927263 4.834796 3.933426 0.000000 4.425843 4.306131 5.397426 5.090967 3.279096 3.032026 2.577760 6.169979 0.000000 4.453534 3.369806 5.055177 5.490609 4.347225 3.904640 4.243501 8.032758 3.619640 0.000000 3.465944 3.583169 4.702275 3.633205 2.547173 2.970460 1.522581 4.552875 1.964554 4.384037 0.000000 3.493532 3.247790 4.806996 3.615164 2.950397 3.388334 2.020674 5.051424 2.342756 3.950736 0.987693 0.000000 3.788939 2.887045 5.026314 3.980957 3.839527 4.178498 3.217253 6.215195 3.443411 3.232942 2.697191 1.743523 0.000000 4.126173 3.077044 5.238555 4.596045 4.075539 4.175312 3.529989 6.922301 3.222139 2.391743 3.070295 2.234084 0.973396 0.000000 3.954223 4.258214 5.201145 3.799485 3.083805 3.670731 2.096279 4.066970 2.744241 5.350710 0.988418 1.605392 3.297665 3.834963 0.000000 3.071148 2.052343 4.255369 3.275979 3.450825 3.860407 3.049003 5.873851 3.881531 3.240313 2.988320 2.162150 0.967246 1.533265 3.595245 0.000000 4.775377 4.532940 5.585629 5.640050 3.680237 3.171931 3.191384 6.931272 0.972977 3.194712 2.864814 3.123822 3.889567 3.438654 3.698944 4.281911 0.000000 4.836985 4.302543 5.684565 5.716634 3.994988 3.531991 3.510977 7.380680 1.541541 2.414384 3.124689 3.072964 3.391206 2.757585 4.027942 3.833298 0.970936 0.000000 3.824712 4.862097 4.628376 2.789616 3.712628 4.695423 3.542622 0.961870 5.748466 7.530493 3.972501 4.349139 5.442457 6.211048 3.444828 5.137111 6.559190 6.919519 0.000000 2.938301 3.976631 3.756137 1.826629 3.087793 4.106051 3.056582 1.543096 5.466672 6.831963 3.725458 3.984907 4.879567 5.623560 3.421044 4.443278 6.207810 6.483071 0.971816 0.000000 4.879068 3.822483 5.671103 5.766795 4.628226 4.277142 4.303676 8.126123 3.252943 0.979559 4.096627 3.590421 2.864764 1.918551 5.026332 3.161286 2.893777 1.968213 7.556722 6.938946 0.000000 5.787780 4.654377 6.533809 6.663076 5.586794 5.207215 5.260060 9.068495 4.026810 1.561722 4.968711 4.418579 3.535965 2.563134 5.868898 3.887559 3.584890 2.624053 8.477075 7.860416 0.962282 0.000000 3.458015 3.617204 3.631332 4.708540 2.537357 1.514675 2.924926 6.281023 3.050057 3.483786 3.848697 4.216407 4.824100 4.512347 4.673409 4.640297 2.715045 3.076470 6.171695 5.615800 3.937950 4.745488 0.000000 3.935571 3.933667 4.376149 5.071785 2.861913 1.980689 2.899021 6.525610 2.222423 3.213729 3.429721 3.801161 4.493078 4.105638 4.290234 4.509614 1.756447 2.218414 6.329189 5.851156 3.444681 4.230881 0.988946 0.000000 3.498895 3.343268 3.565858 4.845111 2.962725 2.026459 3.399458 6.844394 3.524226 2.876158 4.310381 4.475281 4.724450 4.302763 5.207334 4.461139 3.080063 3.149969 6.675074 6.016085 3.519933 4.261280 0.970192 1.554106 0.000000 3.609202 2.698730 3.752151 4.863048 3.810148 3.280697 4.147918 7.582558 4.421647 1.827836 4.885945 4.625941 4.099801 3.566838 5.823801 3.678015 4.046533 3.610014 7.230866 6.420506 2.773536 3.349524 2.906545 3.192764 2.030740 0.000000 4.177973 3.277787 4.063758 5.424202 4.564944 4.035498 5.007915 8.246461 5.371914 2.532191 5.820686 5.541189 4.894439 4.364666 6.743783 4.398162 4.952911 4.502903 7.930070 7.076250 3.508321 3.913208 3.604330 4.003188 2.663514 0.962585 0.000000 2.757560 1.756973 2.998836 3.952253 3.226810 2.932382 3.606204 6.811053 4.394804 2.268138 4.453061 4.155119 3.618685 3.298274 5.326808 3.023131 4.231682 3.855705 6.431732 5.581638 3.075136 3.776638 3.038303 3.400659 2.340861 0.977703 1.556747 0.000000 4.884016 5.461906 6.046309 4.300557 4.159258 4.912766 3.363984 3.329069 4.350697 7.018035 2.679023 3.172877 4.679596 5.370312 1.708035 4.887285 5.310287 5.713823 2.725488 3.171217 6.709164 7.540855 6.074256 5.795309 6.683850 7.360111 8.243794 6.766320 0.000000 4.443113 5.198042 5.519311 3.683722 3.894518 4.765014 3.284760 2.388462 4.820251 7.200539 3.030628 3.499206 4.890503 5.637537 2.195373 4.905924 5.742007 6.139195 1.753386 2.302738 7.012369 7.888400 6.076622 5.956121 6.664254 7.311979 8.141729 6.632526 0.982853 0.000000 5.621395 6.093593 6.824147 4.908284 5.025714 5.801881 4.204687 3.880190 5.031068 7.611666 3.366007 3.671600 5.006595 5.757394 2.393524 5.282848 6.003350 6.332486 3.209207 3.726197 7.227707 8.005810 6.955292 6.634661 7.524909 8.067319 8.949625 7.454855 0.961069 1.561888 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:.533,-1.6765,-.159;-.5036,-1.3323,-1.1064;.2709,-2.9089,.376;1.7651,-1.5778,-.8081;.5195,-.6557,.946;-.3416,-.6576,1.5163;.6796,.3131,.6407;4.4417,-.8193,.8311;-.8666,2.3079,1.1651;-3.3335,.4582,-.7308;.749,1.7652,.1881;.3943,1.7666,-.7337;-.5653,1.3653,-2.133;-1.4995,1.4739,-1.8821;1.6813,2.0931,.1687;-.4422,.4078,-2.1928;-1.7789,2.1697,1.4738;-2.3156,2.1448,.665;4.1119,-.3457,.0616;3.3537,-.8601,-.2624;-3.1713,1.4005,-.9436;-3.9851,1.7493,-1.3204;-1.6774,-.445,2.198;-1.8155,.5294,2.1009;-2.3552,-.8517,1.6355;-3.0533,-1.2754,-.2238;-3.6235,-2.0336,-.3866;-2.1812,-1.4916,-.6095;3.379,2.2749,.2151;3.7534,1.3677,.1618;3.8925,2.825,-.3827; 0.5620889 0.3740252 0.2984285 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= 1.90D-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 -1012.99196584895 -1012.99196585 1 1.009871317985e+03 -4.573678002487e+03 1.464785044199e+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 7.2219 171.68 0.0178 0.000 61 62 0.69623 -1012.72656519 2 Singlet-A 7.5023 165.26 0.0278 0.000 59 62 0.68830 3 Singlet-A 7.6955 161.11 0.0230 0.000 57 62 -0.10257 60 62 0.61535 60 63 -0.27798 4 Singlet-A 7.7266 160.46 0.0249 0.000 57 62 0.65275 58 62 0.19934 5 Singlet-A 7.8879 157.18 0.0461 0.000 57 62 -0.15859 58 62 0.47291 58 63 -0.45614 6 Singlet-A 7.9845 155.28 0.0258 0.000 56 62 -0.40532 56 63 0.11762 58 63 0.13489 60 62 0.19168 60 63 0.42332 60 67 0.10035 61 63 -0.22367 7 Singlet-A 8.0258 154.48 0.0298 0.000 55 62 0.66104 55 64 -0.14607 8 Singlet-A 8.0516 153.99 0.0051 0.000 56 62 0.48698 58 62 -0.10282 58 63 -0.13369 60 62 0.23358 60 63 0.24481 61 63 -0.28958 9 Singlet-A 8.1264 152.57 0.0121 0.000 58 62 -0.11202 60 62 0.10370 60 63 0.33189 61 63 0.56618 10 Singlet-A 8.1592 151.96 0.0206 0.000 56 62 0.22426 57 62 -0.10385 58 62 0.45949 58 63 0.42301 11 Singlet-A 8.2845 149.66 0.0497 0.000 54 62 0.62712 55 64 -0.12002 59 63 0.18033 61 64 -0.10924 12 Singlet-A 8.3195 149.03 0.0019 0.000 54 62 0.10377 61 64 0.67146 13 Singlet-A 8.3486 148.51 0.0324 0.000 54 62 -0.17488 59 63 0.65672 59 65 0.11829 14 Singlet-A 8.5757 144.58 0.0058 0.000 56 63 0.32817 57 63 0.58606 15 Singlet-A 8.6393 143.51 0.0057 0.000 56 63 -0.24500 57 63 0.16018 59 64 0.61963 16 Singlet-A 8.6495 143.34 0.0169 0.000 56 63 0.52697 57 63 -0.28286 58 63 -0.11893 59 64 0.30167 17 Singlet-A 8.7812 141.19 0.0131 0.000 53 62 0.50158 60 64 0.36384 60 65 0.16326 60 66 0.15793 61 65 -0.12167 18 Singlet-A 8.7921 141.02 0.0266 0.000 53 62 0.43373 60 63 0.10365 60 64 -0.36486 60 65 -0.22815 60 66 -0.21082 60 68 -0.10961 61 66 0.10502 19 Singlet-A 8.8543 140.03 0.0222 0.000 57 64 0.45632 58 64 0.13905 61 65 0.22034 61 66 -0.35493 61 67 0.24280 20 Singlet-A 8.9032 139.26 0.0229 0.000 57 64 0.40525 58 64 0.16090 60 64 0.21841 61 66 0.39416 61 67 -0.21613 PT6756S Fri Sep 30 02:00:31 2022 -24.66924 -24.66111 -24.64761 -19.17653 -19.17559 -19.16870 -19.14359 -19.13976 -19.13930 -19.13614 -19.13471 -19.12666 -6.87942 -1.21814 -1.17746 -1.17030 -1.07726 -1.06753 -1.05456 -1.03839 -1.03351 -1.03076 -1.02334 -1.01640 -1.00943 -0.60759 -0.59551 -0.59157 -0.57900 -0.56448 -0.56119 -0.55098 -0.54916 -0.54820 -0.53942 -0.53650 -0.51836 -0.50678 -0.46678 -0.45482 -0.44557 -0.43901 -0.43164 -0.43000 -0.41990 -0.41723 -0.40923 -0.40735 -0.39643 -0.38951 -0.38547 -0.38416 -0.37656 -0.37248 -0.36073 -0.34673 -0.34008 -0.33790 -0.33203 -0.33008 -0.31974 -0.02737 -0.00233 0.01129 0.03061 0.03415 0.04273 0.05827 0.07346 0.07620 0.09082 0.09344 0.10066 0.10955 0.11856 0.12128 0.12696 0.13168 0.13277 0.14403 0.15066 0.15646 0.16348 0.16779 0.17185 0.17522 0.18061 0.18629 0.18916 0.20202 0.20291 0.20792 0.20972 0.21277 0.21956 0.22366 0.22641 0.23382 0.23568 0.23879 0.24399 0.24758 0.25204 0.25676 0.26496 0.27002 0.27347 0.27761 0.28202 0.28499 0.29169 0.29854 0.30119 0.30810 0.31278 0.31545 0.32664 0.34437 0.34701 0.35507 0.35904 0.37138 0.38427 0.38989 0.40591 0.41036 0.42170 0.44457 0.45624 0.46107 0.47833 0.48919 0.49132 0.49500 0.49653 0.51357 0.52004 0.52491 0.53768 0.54761 0.54876 0.55896 0.56565 0.57436 0.59415 0.59827 0.60173 0.60983 0.61855 0.62891 0.64370 0.65489 0.66304 0.68570 0.70038 0.71103 0.77402 0.90666 0.91731 0.93295 0.93638 0.94463 0.94690 0.95710 0.96403 0.97408 0.98796 0.99692 1.00170 1.00731 1.01676 1.02703 1.03241 1.03412 1.04759 1.05319 1.05844 1.07253 1.07839 1.08765 1.09321 1.10413 1.11365 1.12905 1.18489 1.21124 1.21662 1.22413 1.24039 1.26306 1.27496 1.27757 1.29122 1.30201 1.30701 1.31323 1.32830 1.33005 1.34663 1.34871 1.35391 1.35776 1.36559 1.37956 1.38949 1.39932 1.41174 1.41231 1.42326 1.43364 1.45088 1.45230 1.46122 1.46202 1.47117 1.48737 1.49917 1.51116 1.51855 1.52815 1.53930 1.56778 1.58519 1.59323 1.60091 1.61312 1.61604 1.63516 1.65737 1.66337 1.68643 1.69912 1.70688 1.71639 1.73026 1.75023 1.75121 1.76768 1.79308 1.81182 1.84680 1.86328 1.96168 1.99292 2.00478 2.01087 2.01713 2.03783 2.03884 2.09197 2.10662 2.13326 2.16477 2.21061 2.21815 2.26100 2.26741 2.27844 2.29281 2.30602 2.32897 2.34633 2.36061 2.38470 2.41437 2.42771 2.44550 2.46908 2.47775 2.49333 2.50634 2.60890 2.62235 2.63550 2.66681 2.67632 2.69620 2.70461 2.74188 2.77011 2.79720 2.81622 2.82865 2.89853 2.90916 3.04413 3.05726 3.09291 3.09802 3.10487 3.10843 3.10893 3.11472 3.12180 3.12580 3.14830 3.15852 3.16640 3.17248 3.18193 3.20463 3.24618 3.26481 3.29067 3.29190 3.29528 3.30475 3.31738 3.33419 3.34269 3.35196 3.44413 3.61581 3.65763 3.67919 3.68655 3.69268 3.70918 3.72123 3.72244 3.76752 3.79226 3.79570 3.80571 3.81107 3.82720 3.83540 3.86824 3.87664 3.87984 3.88905 3.89342 3.90498 3.91007 3.91626 3.93476 3.94382 3.95879 3.97536 4.07162 4.23471 4.25417 4.38583 4.62653 4.65720 4.96487 4.97002 4.97185 4.99164 4.99601 5.01424 5.02651 5.06189 5.13990 5.34466 5.36373 5.37421 5.38773 5.39120 5.42448 5.44106 5.46227 5.54751 5.61178 5.62747 5.63771 5.64300 5.65027 5.65607 5.68615 5.70634 5.75278 6.32468 6.33098 6.38893 6.39965 6.42490 6.44734 6.51183 6.60647 6.70643 14.54887 49.86405 49.87623 49.88317 49.89508 49.91345 49.92364 49.92823 49.94856 49.96915 66.83001 66.83485 66.85011 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 0.830738 -0.405839 -0.284902 -0.340223 -0.850464 0.533599 0.532224 0.269078 0.320180 0.365234 -0.967315 0.419364 -0.559413 0.337082 0.521931 0.263336 -0.603579 0.322971 -0.599031 0.307806 -0.711628 0.316381 -0.669772 0.381791 0.316134 -0.645153 0.326582 0.275438 -0.687519 0.404161 0.280809 -0.00000 -3.2751 0.5569 -2.2148 3.9927 -51.9228 -86.6062 -91.6411 7.0221 11.9606 -4.8562 24.8006 -9.8829 -14.9177 7.0221 11.9606 -4.8562 -61.4560 9.0507 -14.3899 -5.9437 -4.6363 -24.9249 9.0254 -13.3043 -24.3782 -9.3010 -1848.4349 -1392.4568 -774.3999 41.1930 197.1050 105.6375 -41.8298 51.6901 23.3598 -445.0596 -497.0042 -379.2035 -123.5676 18.2874 -3.8673 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9919658 RMSD=1.972e-09 PG=C01 [X(B1F3H18O9)] 0 -1.3198650605 -0.7610759566 0.9233316861 0 -1.0553076804 -1.468022049 -0.3098344462 0 -2.6690945161 -0.7324907876 1.1522707043 0 -0.5735608142 -1.3632147718 1.9380227855 0 -0.8238638901 0.6512255807 0.772726832 0 -1.327834061 1.2054799304 0.0617185822 0 0.1804312783 0.7366910708 0.5687713053 0 0.4556387493 0.3509614427 4.4735525851 0 1.1850561409 2.0391056143 -1.4159937154 0 -0.6282694951 -0.3384396824 -3.4558278588 0 1.623869944 0.8749461556 0.1044171739 0 1.8218918612 0.0369747 -0.3794516787 0 1.6239048366 -1.3760519876 -1.3814645448 0 1.3015116629 -1.071586097 -2.2479879898 0 2.2436948094 0.9518529488 0.8704937701 0 0.8566433991 -1.8034226872 -0.9762135316 0 0.6359523238 2.3012580751 -2.1752340291 0 0.7076414767 1.5635891363 -2.8024668427 0 1.0193495339 -0.1658611278 3.8901846937 0 0.418718889 -0.6370689703 3.2888255683 0 0.3214378661 -0.1779268577 -3.6342298338 0 0.4691354243 -0.3641775815 -4.5666903117 0 -1.8516720843 1.9608651296 -1.1421194188 0 -1.0202389975 2.2504764491 -1.5925176194 0 -2.2471824596 1.3082831869 -1.7412696288 0 -2.2119914853 -0.5465378139 -2.5672873985 0 -3.0144802229 -0.9690583148 -2.889866558 0 -1.9580488189 -1.0146448424 -1.7473535401 0 2.9833300582 1.0077430634 2.4090640008 0 2.3460278959 0.5972168127 3.0346156451 0 3.8505677659 0.6505031794 2.6186650589 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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:-1.3199,-.7611,.9233;-1.0553,-1.468,-.3098;-2.6691,-.7325,1.1523;-.5736,-1.3632,1.938;-.8239,.6512,.7727;-1.3278,1.2055,.0617;.1804,.7367,.5688;.4556,.351,4.4736;1.1851,2.0391,-1.416;-.6283,-.3384,-3.4558;1.6239,.8749,.1044;1.8219,.037,-.3795;1.6239,-1.3761,-1.3815;1.3015,-1.0716,-2.248;2.2437,.9519,.8705;.8566,-1.8034,-.9762;.636,2.3013,-2.1752;.7076,1.5636,-2.8025;1.0193,-.1659,3.8902;.4187,-.6371,3.2888;.3214,-.1779,-3.6342;.4691,-.3642,-4.5667;-1.8517,1.9609,-1.1421;-1.0202,2.2505,-1.5925;-2.2472,1.3083,-1.7413;-2.212,-.5465,-2.5673;-3.0145,-.9691,-2.8899;-1.958,-1.0146,-1.7474;2.9833,1.0077,2.4091;2.346,.5972,3.0346;3.8506,.6505,2.6187; 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 CONF72 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 1086.0634748271 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) -0.0338003724 0.000000 1.445843 0.000000 1.368813 2.298492 0.000000 1.396116 2.301288 2.325184 0.000000 1.504425 2.390965 2.337435 2.340627 0.000000 2.147040 2.712920 2.596924 3.269195 1.032820 0.000000 2.149397 2.675773 3.258645 2.617816 1.028354 1.658834 0.000000 4.122270 5.335958 4.687082 3.229019 3.927263 4.834796 3.933426 0.000000 4.425843 4.306131 5.397426 5.090967 3.279096 3.032026 2.577760 6.169979 0.000000 4.453534 3.369806 5.055177 5.490609 4.347225 3.904640 4.243501 8.032758 3.619640 0.000000 3.465944 3.583169 4.702275 3.633205 2.547173 2.970460 1.522581 4.552875 1.964554 4.384037 0.000000 3.493532 3.247790 4.806996 3.615164 2.950397 3.388334 2.020674 5.051424 2.342756 3.950736 0.987693 0.000000 3.788939 2.887045 5.026314 3.980957 3.839527 4.178498 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3.172877 4.679596 5.370312 1.708035 4.887285 5.310287 5.713823 2.725488 3.171217 6.709164 7.540855 6.074256 5.795309 6.683850 7.360111 8.243794 6.766320 0.000000 4.443113 5.198042 5.519311 3.683722 3.894518 4.765014 3.284760 2.388462 4.820251 7.200539 3.030628 3.499206 4.890503 5.637537 2.195373 4.905924 5.742007 6.139195 1.753386 2.302738 7.012369 7.888400 6.076622 5.956121 6.664254 7.311979 8.141729 6.632526 0.982853 0.000000 5.621395 6.093593 6.824147 4.908284 5.025714 5.801881 4.204687 3.880190 5.031068 7.611666 3.366007 3.671600 5.006595 5.757394 2.393524 5.282848 6.003350 6.332486 3.209207 3.726197 7.227707 8.005810 6.955292 6.634661 7.524909 8.067319 8.949625 7.454855 0.961069 1.561888 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:.533,-1.6765,-.159;-.5036,-1.3323,-1.1064;.2709,-2.9089,.376;1.7651,-1.5778,-.8081;.5195,-.6557,.946;-.3416,-.6576,1.5163;.6796,.3131,.6407;4.4417,-.8193,.8311;-.8666,2.3079,1.1651;-3.3335,.4582,-.7308;.749,1.7652,.1881;.3943,1.7666,-.7337;-.5653,1.3653,-2.133;-1.4995,1.4739,-1.8821;1.6813,2.0931,.1687;-.4422,.4078,-2.1928;-1.7789,2.1697,1.4738;-2.3156,2.1448,.665;4.1119,-.3457,.0616;3.3537,-.8601,-.2624;-3.1713,1.4005,-.9436;-3.9851,1.7493,-1.3204;-1.6774,-.445,2.198;-1.8155,.5294,2.1009;-2.3552,-.8517,1.6355;-3.0533,-1.2754,-.2238;-3.6235,-2.0336,-.3866;-2.1812,-1.4916,-.6095;3.379,2.2749,.2151;3.7534,1.3677,.1618;3.8925,2.825,-.3827; 0.5620889 0.3740252 0.2984285 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= 4.00D-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 -1012.99920605542 -1013.04244583454 -0.043239779120 -1013.04267147569 -0.000225641143 -1013.04297040321 -0.000298927527 -1013.04299180470 -0.000021401484 -1013.04299306587 -0.000001261176 -1013.04299315269 -0.000000086816 -1013.04299316632 -0.000000013634 -1013.04299316638 -0.000000000058 -1013.04299316646 -0.000000000077 -1013.04299317 10 1.009725880546e+03 -4.573945238853e+03 1.465146690686e+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. 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14.42026 14.42602 14.43246 14.43618 14.44272 14.44599 14.45090 14.45418 14.46056 14.46989 14.47334 14.50511 14.52552 14.59060 14.64153 14.65134 14.65866 14.65960 14.67603 14.68630 14.69200 14.71393 14.77453 14.94752 15.01982 15.03026 15.03372 15.05177 15.05943 15.07264 15.08189 15.08524 16.03346 19.32508 19.35657 19.37039 19.37774 19.38164 19.39092 19.40575 19.42332 19.45860 19.48634 19.52540 19.57205 19.58018 19.62273 19.64985 49.96990 50.00215 50.01107 50.01664 50.04169 50.05967 50.06498 50.07852 50.11114 66.99505 67.05909 67.09710 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 1.144644 -0.405785 -0.363940 -0.451488 -1.104976 0.632148 0.610431 0.230698 0.293919 0.372088 -0.926594 0.424411 -0.590610 0.330477 0.504442 0.266969 -0.593744 0.303059 -0.605811 0.356427 -0.653084 0.276947 -0.702878 0.398730 0.273806 -0.615319 0.280998 0.321405 -0.689386 0.448089 0.233927 -0.00000 -3.1461 0.7479 -2.0314 3.8189 -52.0797 -85.7559 -90.2238 6.8819 11.2838 -4.6344 23.9401 -9.7361 -14.2040 6.8819 11.2838 -4.6344 -58.3716 10.3954 -12.8860 -5.9747 -3.6392 -23.5963 8.7044 -12.1830 -23.4405 -8.6658 -1846.5928 -1384.7651 -762.8105 40.5896 189.5353 103.8817 -39.1354 46.9085 22.0074 -444.9321 -494.4889 -372.6654 -119.4180 17.7443 -4.7462 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-171 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF72 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0429932 RMSD=2.821e-09 Dipole=0.0985273,-0.5827408,-1.3813324 Quadrupole=-1.3813974,-13.1318851,14.5132825,1.8442126,8.9082852,8.5752606 PG=C01 [X(B1F3H18O9)] 0 -1.3198650605 -0.7610759566 0.9233316861 0 -1.0553076804 -1.468022049 -0.3098344462 0 -2.6690945161 -0.7324907876 1.1522707043 0 -0.5735608142 -1.3632147718 1.9380227855 0 -0.8238638901 0.6512255807 0.772726832 0 -1.327834061 1.2054799304 0.0617185822 0 0.1804312783 0.7366910708 0.5687713053 0 0.4556387493 0.3509614427 4.4735525851 0 1.1850561409 2.0391056143 -1.4159937154 0 -0.6282694951 -0.3384396824 -3.4558278588 0 1.623869944 0.8749461556 0.1044171739 0 1.8218918612 0.0369747 -0.3794516787 0 1.6239048366 -1.3760519876 -1.3814645448 0 1.3015116629 -1.071586097 -2.2479879898 0 2.2436948094 0.9518529488 0.8704937701 0 0.8566433991 -1.8034226872 -0.9762135316 0 0.6359523238 2.3012580751 -2.1752340291 0 0.7076414767 1.5635891363 -2.8024668427 0 1.0193495339 -0.1658611278 3.8901846937 0 0.418718889 -0.6370689703 3.2888255683 0 0.3214378661 -0.1779268577 -3.6342298338 0 0.4691354243 -0.3641775815 -4.5666903117 0 -1.8516720843 1.9608651296 -1.1421194188 0 -1.0202389975 2.2504764491 -1.5925176194 0 -2.2471824596 1.3082831869 -1.7412696288 0 -2.2119914853 -0.5465378139 -2.5672873985 0 -3.0144802229 -0.9690583148 -2.889866558 0 -1.9580488189 -1.0146448424 -1.7473535401 0 2.9833300582 1.0077430634 2.4090640008 0 2.3460278959 0.5972168127 3.0346156451 0 3.8505677659 0.6505031794 2.6186650589