Gaussian 16 GINC-CIBELES2-005 LAMSABHI Optimization 9Agua-BF3 CONF15 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:.9879,-1.2436,-.8351;.6519,-1.0431,.5181;2.0102,-.3377,-1.1764;1.3543,-2.5422,-1.05;-.1813,-.9243,-1.7165;-.6257,.0115,-1.5916;-.9115,-1.6495,-1.702;.4038,4.0985,-.6793;3.5568,2.177,-.1439;2.1008,1.3199,1.995;-1.9795,-2.6702,-1.4621;-2.1748,-2.546,-.496;-1.3377,1.2484,-1.3308;-.75,1.9849,-1.0785;-1.6162,-3.5541,-1.5594;-1.897,1.0786,-.5439;2.6644,1.9161,.0913;2.4889,1.0759,-.3741;.3179,3.237,-.2679;1.2221,2.872,-.1741;1.5124,.8721,2.6158;1.3247,.0328,2.1833;-.8407,2.2161,2.2646;-.5493,2.8029,1.5545;-.0245,1.7384,2.5311;-2.2093,-2.0889,1.1129;-1.2931,-2.1578,1.3952;-2.3967,-1.1308,1.1469;-2.5465,.6796,1.066;-3.4249,1.0003,1.2818;-1.9029,1.227,1.6103; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212022/Gau-12848.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212022/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF15/ #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 CONF15 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 19 21 21 23 23 23 26 26 28 29 29 2 3 4 5 18 6 7 13 11 19 17 21 12 15 26 14 16 19 29 18 20 20 22 25 24 25 31 27 28 29 30 31 1.4086 1.4079 1.3663 1.4986 1.6944 1.0434 1.0293 1.4508 1.4966 0.9585 0.959 0.9655 0.9934 0.9606 1.6729 0.9754 0.9802 1.8345 1.7813 0.9764 1.7505 0.9796 0.9626 1.7664 0.9662 0.9825 1.5921 0.9612 0.9769 1.8184 0.9597 1.005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 14 10 10 22 24 24 25 12 12 27 16 16 16 28 28 30 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 20 20 14 20 20 22 25 25 25 31 31 27 28 28 28 30 31 30 31 31 108.3305 110.5062 110.4011 112.2514 106.6707 108.6161 128.8396 116.9335 113.2716 109.1537 102.1782 109.9597 106.7317 113.2364 106.0557 105.4844 106.5267 125.5114 104.4502 118.4228 107.0542 108.9808 103.555 105.7787 103.6718 104.1337 106.0486 111.325 104.0737 107.7848 104.0541 103.482 117.5286 97.7008 113.4543 117.7331 106.4063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 13 13 3 17 21 26 23 5 5 11 13 13 3 17 21 26 23 6 7 12 14 16 18 20 25 28 31 6 7 12 14 16 18 20 25 28 31 13 11 26 19 29 17 19 23 29 29 13 11 26 19 29 17 19 23 29 29 9 27 1 1 2 13 5 5 1 1 9 27 1 1 2 13 5 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 183.2604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.6202 167.3279 175.9857 167.7954 173.9855 170.5554 169.0356 172.2364 177.3381 184.6369 178.5689 176.1795 191.2631 174.2317 179.0322 172.7226 187.0716 179.3184 188.5165 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 6 6 6 14 14 14 9 9 18 18 10 10 22 22 24 24 24 25 25 25 12 12 12 27 27 27 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 3 3 3 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 26 26 26 26 19 19 19 19 29 29 29 29 29 29 19 19 19 19 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 18 18 18 6 7 6 7 6 7 9 20 12 15 12 15 14 16 14 16 27 28 27 28 8 20 8 20 28 30 31 28 30 31 8 14 8 14 24 31 24 31 16 28 30 16 28 30 16 30 31 16 30 31 -17.9426 -140.2377 100.9094 53.0667 -75.1853 -64.4263 167.3216 174.3768 46.1247 160.1893 -65.5081 61.268 -50.4915 -67.6024 -179.3619 36.0908 -78.4751 164.0203 49.4545 -52.4725 55.5178 60.2952 168.2855 124.3408 -0.6371 -124.0148 111.0073 -15.8737 -143.7369 103.7326 -132.6415 99.4953 -13.0352 -1.0951 129.1269 -124.2669 5.9551 3.1152 113.0178 -103.772 6.1306 19.2715 126.7105 -100.6879 -92.098 15.341 147.9427 -24.1034 104.2353 -128.8023 83.8548 -147.8065 -20.8441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1096.7843491783 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= 1.75D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 38 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00208 0.00272 0.00321 0.00377 0.00408 0.00450 0.00522 0.00621 0.00860 0.00917 0.01142 0.01453 0.01597 0.01754 0.01889 0.02037 0.02277 0.02513 0.02546 0.02868 0.03070 0.03209 0.03479 0.03570 0.03987 0.04212 0.04369 0.04794 0.05063 0.05230 0.05490 0.05646 0.06033 0.06415 0.06564 0.06730 0.06849 0.06959 0.07263 0.07589 0.07788 0.08287 0.08648 0.08771 0.09150 0.09655 0.10064 0.10102 0.10715 0.10943 0.11683 0.11704 0.12441 0.12903 0.14164 0.14229 0.16358 0.17449 0.18509 0.18861 0.20134 0.24604 0.31026 0.37226 0.38521 0.39907 0.43511 0.45248 0.48273 0.49467 0.50604 0.50844 0.50914 0.51260 0.52252 0.52740 0.54171 0.54654 0.55222 0.55371 0.55491 0.55651 0.55689 0.55964 1.68931 3.38108 -7.54407069e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.70343 2.66948 2.58270 2.84304 3.24493 1.94670 1.92470 2.84234 2.93010 1.81849 1.81868 1.83195 1.87567 1.81822 3.21949 1.84476 1.85145 3.49908 3.43560 1.84922 3.37623 1.85527 1.83014 3.39795 1.83379 1.85791 3.10323 1.82869 1.84600 3.50454 1.81833 1.89199 1.88677 1.93634 1.90052 1.97733 1.86396 1.89638 2.35164 2.01253 1.97740 1.89984 1.76278 2.05597 1.87702 2.02082 1.94430 1.84827 1.86285 2.20919 1.86555 2.08019 1.86659 1.91142 1.80651 1.87766 1.88530 1.80547 1.89335 1.93465 1.78748 1.97768 1.82102 1.66764 2.16444 1.67659 2.06127 1.99159 1.87030 3.18607 2.97393 2.83980 3.07450 2.94039 2.96697 2.93596 2.92577 2.91777 2.98369 3.19148 3.04767 3.02896 3.29133 2.99912 3.04326 2.99198 3.30456 3.11869 3.27335 -0.28467 -2.43807 1.75795 0.93275 -1.27259 -1.10075 2.97709 3.04374 0.83840 2.68226 -1.17400 1.05998 -0.95013 -1.13059 -3.14070 0.64529 -1.46175 2.86535 0.75832 -0.63640 1.25581 1.46405 -2.92693 2.14433 -0.04071 -2.03894 2.05920 -0.12835 -2.42282 1.86808 -2.25452 1.73419 -0.25809 0.13811 2.43020 -2.08950 0.20259 0.16832 2.11625 -1.72685 0.22108 0.40475 2.07248 -1.80559 -1.52551 0.14222 2.54734 -0.67164 1.64405 -2.36852 1.18565 -2.78184 -0.51123 -0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00013 -0.00005 0.00003 0.00010 0.00005 -0.00006 0.00001 0.00016 0.00001 -0.00000 -0.00000 0.00000 0.00004 -0.00000 -0.00020 -0.00001 0.00000 -0.00010 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00006 0.00001 -0.00001 0.00016 0.00000 -0.00000 0.00003 0.00004 0.00001 0.00001 0.00001 -0.00009 0.00008 0.00006 -0.00002 0.00009 -0.00021 0.00028 -0.00002 0.00017 -0.00009 0.00006 0.00000 -0.00004 0.00036 0.00024 0.00002 -0.00020 0.00001 0.00012 0.00016 -0.00003 0.00019 -0.00007 -0.00020 -0.00012 0.00001 0.00007 -0.00004 -0.00010 0.00008 -0.00001 -0.00003 0.00026 -0.00009 0.00027 -0.00015 -0.00009 0.00008 0.00004 -0.00006 -0.00006 0.00005 -0.00000 0.00016 0.00013 -0.00037 -0.00024 -0.00019 0.00006 0.00003 -0.00004 0.00014 -0.00090 -0.00098 -0.00088 0.00003 -0.00012 -0.00000 -0.00016 0.00004 -0.00012 0.00036 0.00070 0.00012 0.00023 0.00001 0.00011 -0.00002 -0.00019 0.00004 -0.00012 0.00009 0.00002 0.00036 0.00029 -0.00007 0.00002 0.00004 0.00012 0.00001 -0.00020 -0.00000 -0.00012 -0.00034 -0.00014 0.00031 0.00045 -0.00011 0.00003 -0.00059 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0.00016 -0.00001 0.00002 -0.00005 0.00005 -0.00002 0.00006 0.00015 0.00046 0.00055 0.00006 0.00007 0.00010 0.00012 0.00005 0.00012 0.00000 0.00005 0.00012 0.00000 0.00003 -0.00002 0.00001 -0.00004 -0.00000 -0.00005 -0.00001 -0.00006 0.00014 -0.00018 -0.00015 0.00016 -0.00016 -0.00013 -0.00015 -0.00012 -0.00010 0.00000 0.00003 0.00005 -0.00018 -0.00000 0.00004 0.00009 0.00008 -0.00006 -0.00001 0.00017 0.00008 -0.00001 -0.00000 0.00000 0.00005 -0.00001 -0.00041 -0.00000 -0.00000 -0.00021 0.00005 -0.00001 -0.00007 -0.00001 -0.00002 -0.00004 -0.00000 0.00001 -0.00009 0.00001 -0.00001 0.00007 -0.00000 0.00002 0.00003 0.00006 0.00003 -0.00003 -0.00001 -0.00010 0.00011 0.00001 -0.00005 0.00010 -0.00023 0.00063 0.00000 0.00016 -0.00007 0.00008 0.00001 0.00003 0.00033 0.00023 0.00002 -0.00023 -0.00000 0.00001 0.00030 -0.00002 0.00014 -0.00008 -0.00016 0.00013 0.00004 -0.00025 0.00016 -0.00003 0.00015 -0.00004 -0.00003 0.00018 -0.00019 0.00019 -0.00005 -0.00005 0.00012 0.00005 0.00005 0.00006 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1.88560 1.80545 1.89349 1.93456 1.78732 1.97781 1.82105 1.66739 2.16460 1.67656 2.06141 1.99155 1.87027 3.18625 2.97374 2.84000 3.07445 2.94033 2.96709 2.93601 2.92582 2.91783 2.98368 3.19128 3.04763 3.02901 3.29101 2.99878 3.04306 2.99208 3.30472 3.11856 3.27341 -0.28562 -2.43911 1.75705 0.93269 -1.27277 -1.10087 2.97685 3.04371 0.83825 2.68258 -1.17327 1.06015 -0.95003 -1.13042 -3.14060 0.64529 -1.46199 2.86545 0.75817 -0.63625 1.25599 1.46487 -2.92608 2.14432 -0.04062 -2.03880 2.05944 -0.12828 -2.42290 1.86808 -2.25459 1.73397 -0.25823 0.13845 2.43063 -2.08961 0.20257 0.16772 2.11577 -1.72756 0.22049 0.40487 2.07229 -1.80561 -1.52539 0.14203 2.54731 -0.67174 1.64402 -2.36848 1.18543 -2.78199 -0.51131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000007 0.001279 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.374031e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 19 21 21 23 23 23 26 26 28 29 29 2 3 4 5 18 6 7 13 11 19 17 21 12 15 26 14 16 19 29 18 20 20 22 25 24 25 31 27 28 29 30 31 1.4306 1.4126 1.3667 1.5045 1.7171 1.0302 1.0185 1.5041 1.5505 0.9623 0.9624 0.9694 0.9926 0.9622 1.7037 0.9762 0.9797 1.8516 1.818 0.9786 1.7866 0.9818 0.9685 1.7981 0.9704 0.9832 1.6422 0.9677 0.9769 1.8545 0.9622 1.0012 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 14 10 10 22 24 24 25 12 12 27 16 16 16 28 28 30 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 20 20 14 20 20 22 25 25 25 31 31 27 28 28 28 30 31 30 31 31 108.1042 110.9444 108.8918 113.2927 106.7968 108.6548 134.7389 115.3095 113.2965 108.8529 101.0 117.7986 107.5451 115.7842 111.4002 105.898 106.7337 126.5771 106.8883 119.1859 106.9479 109.5162 103.5056 107.582 108.0198 103.4456 108.4811 110.8471 102.4151 113.3125 104.3367 95.5489 124.0133 96.0613 118.1019 114.1097 107.1601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 11 13 13 3 17 21 26 23 5 5 11 13 13 3 17 21 26 6 7 12 14 16 18 20 25 28 31 6 7 12 14 16 18 20 25 28 13 11 26 19 29 17 19 23 29 29 13 11 26 19 29 17 19 23 29 9 27 1 1 2 13 5 5 1 1 9 27 1 1 2 13 5 5 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.5482 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.3935 162.7088 176.1558 168.4718 169.9947 168.2184 167.6343 167.1758 170.9529 182.8584 174.6189 173.5468 188.5792 171.8367 174.3657 171.4279 189.3375 178.6878 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 6 6 6 14 14 14 9 9 18 18 10 10 22 22 24 24 24 25 25 25 12 12 12 27 27 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 3 3 3 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 26 26 26 26 19 19 19 19 29 29 29 29 29 29 19 19 19 19 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 18 18 18 6 7 6 7 6 7 9 20 12 15 12 15 14 16 14 16 27 28 27 28 8 20 8 20 28 30 31 28 30 31 8 14 8 14 24 31 24 31 16 28 30 16 28 30 16 30 31 16 30 -16.3105 -139.6913 100.7231 53.4428 -72.9139 -63.0685 170.5748 174.3933 48.0365 153.6824 -67.2653 60.7326 -54.4385 -64.7779 -179.9489 36.9723 -83.7521 164.1727 43.4483 -36.463 71.9527 83.8836 -167.7006 122.861 -2.3326 -116.8228 117.9836 -7.3539 -138.8174 107.0331 -129.1745 99.362 -14.7875 7.9133 139.2404 -119.7195 11.6075 9.6438 121.252 -98.9415 12.6668 23.1905 118.7441 -103.4525 -87.405 8.1486 145.9519 -38.4824 94.1973 -135.7063 67.9325 -159.3878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0336632954 0 0 0 0 0 0 0 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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5.020259 4.367487 0.000000 3.010234 1.992286 4.172042 3.535453 3.185518 3.282394 2.928363 6.381177 6.290829 4.415050 2.944028 2.132573 3.870791 4.353974 3.404338 3.453414 5.423564 4.931747 5.449314 5.439174 3.794808 2.998016 4.251703 4.715479 3.912349 0.967698 0.000000 4.024629 3.148681 5.057244 4.768124 3.693678 3.412878 3.369698 6.119238 6.918725 5.010443 3.152014 2.274653 3.452446 4.021657 3.845129 2.719665 5.978830 5.624281 5.258619 5.521970 4.368467 3.808647 3.784006 4.296192 3.803762 0.976863 1.535856 0.000000 4.783035 4.005320 5.421331 5.857075 4.261827 3.545212 4.242651 4.892574 6.618375 4.857801 4.397041 3.748849 2.778542 3.111892 5.263123 1.818043 5.659416 5.544990 4.159967 4.695601 4.347051 4.133326 2.630279 3.025883 3.107906 2.815233 3.105759 1.854525 0.000000 5.715450 4.950229 6.362706 6.758964 5.099572 4.358975 4.999154 5.407757 7.466348 5.695905 4.969716 4.318078 3.460276 3.793402 5.827573 2.487626 6.515083 6.452662 4.779330 5.420918 5.161528 5.019947 3.126418 3.547018 3.758189 3.426174 3.880877 2.458911 0.962221 0.000000 4.856177 3.950040 5.296808 6.019264 4.574636 3.830111 4.740720 4.369307 6.032066 4.151312 5.109184 4.451036 2.990964 3.011415 5.954662 2.166120 5.091718 5.126540 3.612964 4.114798 3.642424 3.622670 1.642159 2.156072 2.193723 3.334474 3.377324 2.441016 1.001196 1.580106 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2353,-1.5007,-.07;.7205,-.6592,-1.1061;.2017,-2.3704,.3433;2.3594,-2.1568,-.4868;1.5882,-.649,1.1189;.8334,-.0379,1.4625;2.427,-.0886,.9782;-3.5056,-.011,2.2334;-2.9027,-3.0737,.037;-2.3141,-1.0717,-1.6098;3.5222,.9487,.6197;3.0775,1.4478,-.114;-.2234,.9309,1.9175;-1.1434,.6075,1.873;4.3594,.6181,.2797;-.2031,1.756,1.3896;-2.4596,-2.2194,.034;-1.5045,-2.3969,.1518;-2.875,.061,1.5101;-2.856,-.8109,1.0592;-1.9263,-.354,-2.1335;-.973,-.4777,-2.016;-2.5718,1.9165,-.7063;-2.9008,1.4402,.0725;-2.3863,1.1986,-1.3519;1.9144,1.9527,-1.2519;1.5209,1.1145,-1.5331;1.1721,2.4466,-.8528;-.3199,3.0197,.0878;-.4133,3.9619,.2591;-1.1899,2.7008,-.2914; 0.5331759 0.4188637 0.3186153 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 405 405 405 405 405 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 -1.50508090e+00 5.74222370e-02 9.34309412e-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 -0.001243170 -0.000632352 -0.003899216 -0.004144097 0.002826892 0.008683001 0.004976498 0.005592040 -0.001351600 0.000592676 -0.007069898 -0.001964353 -0.002787481 0.000360442 -0.001306475 0.002543928 -0.003929122 0.000005018 0.003271849 0.002448525 0.000314012 0.000347494 0.003409893 -0.001354796 0.003195367 0.000930044 -0.000683474 0.002935207 0.001626930 -0.002960302 -0.001412508 0.000073900 -0.001210229 -0.000711624 -0.001162443 0.000616003 -0.000778961 0.001271800 -0.001183746 0.000388046 0.001921806 0.000661046 -0.000215200 -0.002951223 -0.000594124 -0.001018387 0.000086244 0.001227207 -0.003086150 0.001158389 0.003838965 0.000482771 -0.003360809 -0.002225728 -0.004292113 -0.002595078 0.002155344 0.003348464 0.000118146 0.000085573 -0.001518280 0.001810240 0.003288011 -0.000700232 -0.004936661 -0.003107154 -0.001529594 -0.000166069 0.001407841 0.001696110 0.002597218 -0.002840133 0.001566229 -0.000150848 0.001137718 -0.002286671 -0.001386684 -0.001128912 0.004286709 0.000313304 0.001382495 -0.000095282 0.002651921 0.001026871 0.000029316 -0.002188442 -0.002086995 -0.003053017 0.000921505 0.001164071 -0.000787898 0.000410391 0.000904061 0.008683001 0.002470306 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99540027898 -1012.99540097616 -0.000000697179 -1012.99540097365 0.000000002514 -1012.99540098663 -0.000000012980 -1012.99540098681 -0.000000000186 -1012.99540098683 -0.000000000016 -1012.99540099 6 1.009879135455e+03 -4.589811532075e+03 1.472895951266e+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) PT30174.100S Thu Sep 29 22:23:11 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 0.893073 -0.402127 -0.398838 -0.331685 -0.877258 0.549364 0.532219 0.313393 0.318792 0.308147 -0.693347 0.410556 -0.696223 0.388417 0.281786 0.359782 -0.688828 0.314046 -0.730886 0.394023 -0.573448 0.287307 -0.679344 0.313352 0.400031 -0.555103 0.246537 0.359455 -0.794785 0.297574 0.454017 -0.00000 -24.66455 -24.66220 -24.64492 -19.17499 -19.17392 -19.16784 -19.14859 -19.14617 -19.14195 -19.12827 -19.12823 -19.12495 -6.87833 -1.21618 -1.17543 -1.16795 -1.07710 -1.06606 -1.05317 -1.04171 -1.03735 -1.02649 -1.02195 -1.01442 -1.00748 -0.60990 -0.59727 -0.58996 -0.57760 -0.56607 -0.56232 -0.55509 -0.54975 -0.54011 -0.53504 -0.53050 -0.51948 -0.50567 -0.46767 -0.45645 -0.44613 -0.43476 -0.43183 -0.42940 -0.42252 -0.41446 -0.41030 -0.40602 -0.39459 -0.39275 -0.38255 -0.38143 -0.37543 -0.36627 -0.36071 -0.34692 -0.34518 -0.34174 -0.32865 -0.32487 -0.31854 -0.02550 -0.00102 0.01200 0.02167 0.03770 0.04856 0.05955 0.07038 0.08208 0.08986 0.09449 0.09925 0.10497 0.11013 0.12361 0.12743 0.13538 0.14206 0.14432 0.15070 0.15732 0.16593 0.16927 0.17266 0.18108 0.18149 0.19014 0.19752 0.19862 0.20692 0.20787 0.21065 0.22021 0.22296 0.22773 0.22911 0.23203 0.23880 0.24586 0.25034 0.25541 0.25690 0.26285 0.26539 0.27156 0.27526 0.28217 0.28479 0.28958 0.29761 0.29958 0.30391 0.30668 0.31117 0.32452 0.32640 0.33647 0.34201 0.35768 0.36635 0.37333 0.38975 0.39141 0.40625 0.42705 0.42968 0.44106 0.44318 0.46239 0.47028 0.47930 0.49390 0.50850 0.51019 0.51620 0.52418 0.53133 0.53682 0.54754 0.54938 0.55978 0.56804 0.57682 0.58945 0.60078 0.60662 0.61264 0.61932 0.62205 0.62937 0.64577 0.66664 0.67384 0.69131 0.70003 0.78216 0.91887 0.92366 0.93205 0.94591 0.95031 0.97471 0.97847 0.98325 0.99578 1.00234 1.00818 1.01213 1.02308 1.02542 1.03200 1.03752 1.05207 1.05217 1.05589 1.05921 1.06734 1.08006 1.09408 1.10141 1.11219 1.11676 1.12575 1.15772 1.18733 1.21612 1.22498 1.24054 1.24619 1.26083 1.27909 1.28244 1.28855 1.30246 1.31722 1.32044 1.33284 1.34074 1.34746 1.35550 1.37365 1.37567 1.38241 1.39100 1.39523 1.40875 1.41759 1.42947 1.43484 1.44541 1.45344 1.46957 1.48057 1.48887 1.49628 1.51210 1.51728 1.52591 1.53460 1.55578 1.56239 1.57315 1.58312 1.58616 1.60785 1.61942 1.64596 1.65463 1.66960 1.68041 1.69307 1.71777 1.71966 1.73780 1.74372 1.76669 1.78796 1.80762 1.83202 1.85068 1.86575 1.98454 1.99533 2.00821 2.01145 2.02149 2.02745 2.06312 2.10608 2.14516 2.15024 2.17560 2.20816 2.22628 2.23551 2.25858 2.27385 2.28900 2.30879 2.33115 2.34539 2.35001 2.37554 2.39500 2.40907 2.43315 2.47911 2.50407 2.52735 2.58406 2.59534 2.61759 2.61844 2.64203 2.67295 2.69494 2.71224 2.71544 2.77098 2.78997 2.82645 2.83644 2.84960 2.88686 3.04834 3.05922 3.06971 3.09487 3.09879 3.10511 3.11211 3.12222 3.12544 3.12956 3.13628 3.14861 3.15368 3.18291 3.19006 3.20109 3.25001 3.26836 3.28394 3.29254 3.30346 3.31822 3.32250 3.35082 3.35512 3.36025 3.43861 3.64405 3.65980 3.67091 3.68790 3.69656 3.70834 3.71751 3.74863 3.78104 3.79121 3.79789 3.80066 3.81522 3.82245 3.83401 3.86334 3.87108 3.88057 3.88730 3.90094 3.91076 3.91635 3.92668 3.92799 3.93535 3.95484 3.98263 4.07615 4.23712 4.25378 4.38708 4.65405 4.66223 4.96543 4.97830 4.98275 4.98965 5.00396 5.01167 5.03128 5.05894 5.08360 5.31997 5.35781 5.38436 5.40334 5.41036 5.43054 5.46541 5.48959 5.54099 5.61971 5.63488 5.64500 5.65412 5.65670 5.66576 5.68080 5.73631 5.77981 6.31639 6.33647 6.37541 6.40865 6.42637 6.48234 6.53331 6.64684 6.67903 14.56512 49.85971 49.87935 49.88021 49.89423 49.91303 49.91937 49.93244 49.93423 49.96030 66.82506 66.83958 66.84494 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 0.955422 -0.454908 -0.413174 -0.313221 -0.834952 0.533367 0.516233 0.312588 0.321531 0.309574 -0.666866 0.376737 -0.702145 0.387357 0.281057 0.363102 -0.688687 0.317481 -0.721127 0.384552 -0.599483 0.299346 -0.670733 0.319425 0.383399 -0.558724 0.245515 0.362688 -0.794502 0.306250 0.442898 -0.00000 -1.41971646e+00 -6.00180375e-02 1.18746052e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6086 -0.1526 3.0182 4.7069 -68.7989 -74.4810 -89.4641 13.0352 -11.8546 1.8403 8.7824 3.1003 -11.8828 13.0352 -11.8546 1.8403 5.8043 16.7064 15.0988 -50.3776 -40.3398 40.8691 -14.9283 -11.7583 12.5180 -5.5290 -1663.0608 -1154.2952 -754.2420 140.5848 -167.2530 112.2061 51.1419 -97.3251 -6.8847 -602.7429 -453.4010 -389.5331 5.6130 -3.7811 -16.4419 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.995401 6.422E-9 1.344E-5 6.1247633,8.1925739,-14.3173373,8.3065402,-1.6207924,-3.1682048 C01 [X(B1F3H18O9)] 0.1288717 1.7739353 -0.515563 -0.000034125 0.000016611 0.000067495 0.000015413 -0.000003501 -0.000050381 0.000012085 -0.000010354 -0.000004784 0.000000502 -0.000010072 -0.000012820 -0.000014705 -0.000005420 -0.000012842 0.000014202 -0.000012546 0.000015879 0.000019538 0.000018921 -0.000000881 -0.000001070 -0.000006068 0.000006864 -0.000004193 0.000000053 0.000000463 -0.000010899 -0.000001012 -0.000002150 0.000007513 -0.000017421 -0.000012503 0.000005137 -0.000002166 0.000019361 -0.000001736 0.000033563 0.000002518 0.000003904 -0.000007024 0.000000763 -0.000012475 0.000000670 0.000005281 0.000001464 -0.000019956 -0.000007974 -0.000000604 -0.000001841 -0.000009889 0.000003158 0.000015997 0.000013538 0.000007068 0.000014291 -0.000009150 -0.000009323 -0.000006533 0.000004097 -0.000000226 -0.000009929 -0.000001397 0.000003321 0.000008430 0.000009055 -0.000010390 0.000002023 -0.000006872 0.000000222 -0.000002517 0.000001072 0.000002681 -0.000002077 -0.000000536 -0.000002778 0.000002340 -0.000022622 -0.000004025 0.000000356 -0.000002922 0.000004961 -0.000001749 0.000006341 -0.000013119 0.000002955 -0.000004826 0.000002952 -0.000003778 0.000000771 0.000015547 0.000007752 0.000009052 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:1.0733,-1.3034,-.8911;.7046,-1.1864,.4862;2.0505,-.3219,-1.1688;1.486,-2.5739,-1.1801;-.1226,-.98,-1.7447;-.5743,-.0759,-1.5454;-.8319,-1.7109,-1.7378;.3733,4.1207,-.5901;3.6226,2.2064,-.0016;2.04,1.2327,1.8993;-1.9954,-2.7005,-1.4712;-2.1452,-2.5595,-.5001;-1.3049,1.1939,-1.2044;-.7446,1.9478,-.9387;-1.8266,-3.6382,-1.6054;-1.9364,1.0562,-.4681;2.712,1.9273,.1369;2.5871,1.1064,-.3809;.3254,3.2529,-.1768;1.246,2.9201,-.1025;1.4074,.7559,2.458;1.2331,-.0563,1.96;-.8951,2.2631,2.2682;-.5687,2.8324,1.5533;-.1111,1.7179,2.5022;-2,-1.9568,1.0867;-1.0434,-1.8442,1.1798;-2.3611,-1.0553,1.1924;-2.7345,.7604,1.1384;-3.6269,1.0463,1.3568;-2.1042,1.3237,1.6748; Gaussian 16 GINC-CIBELES2-005 LAMSABHI Optimization 9Agua-BF3 CONF15 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:1.0733,-1.3034,-.8911;.7046,-1.1864,.4862;2.0505,-.3219,-1.1688;1.486,-2.5739,-1.1801;-.1226,-.98,-1.7447;-.5743,-.0759,-1.5454;-.8319,-1.7109,-1.7378;.3733,4.1207,-.5901;3.6226,2.2064,-.0016;2.04,1.2327,1.8993;-1.9954,-2.7005,-1.4712;-2.1452,-2.5595,-.5001;-1.3049,1.1939,-1.2044;-.7446,1.9478,-.9387;-1.8266,-3.6382,-1.6054;-1.9364,1.0562,-.4681;2.712,1.9273,.1369;2.5871,1.1064,-.3809;.3254,3.2529,-.1768;1.246,2.9201,-.1025;1.4074,.7559,2.458;1.2331,-.0563,1.96;-.8951,2.2631,2.2682;-.5687,2.8324,1.5533;-.1111,1.7179,2.5022;-2,-1.9568,1.0867;-1.0434,-1.8442,1.1798;-2.3611,-1.0553,1.1924;-2.7345,.7604,1.1384;-3.6269,1.0463,1.3568;-2.1042,1.3237,1.6748; Optimization 9Agua-BF3 CONF15 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/CONF15/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 3 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 19 21 21 23 23 23 26 26 28 29 29 2 3 4 5 18 6 7 13 11 19 17 21 12 15 26 14 16 19 29 18 20 20 22 25 24 25 31 27 28 29 30 31 1.4306 1.4126 1.3667 1.5045 1.7171 1.0302 1.0185 1.5041 1.5505 0.9623 0.9624 0.9694 0.9926 0.9622 1.7037 0.9762 0.9797 1.8516 1.818 0.9786 1.7866 0.9818 0.9685 1.7981 0.9704 0.9832 1.6422 0.9677 0.9769 1.8545 0.9622 1.0012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 6 7 7 12 6 6 14 9 9 18 8 8 14 10 10 22 24 24 25 12 12 27 16 16 16 28 28 30 1 1 1 1 1 1 3 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 18 6 7 7 12 15 15 14 16 16 18 20 20 14 20 20 22 25 25 25 31 31 27 28 28 28 30 31 30 31 31 108.1042 110.9444 108.8918 113.2927 106.7968 108.6548 134.7389 115.3095 113.2965 108.8529 101.0 117.7986 107.5451 115.7842 111.4002 105.898 106.7337 126.5771 106.8883 119.1859 106.9479 109.5162 103.5056 107.582 108.0198 103.4456 108.4811 110.8471 102.4151 113.3125 104.3367 95.5489 124.0133 96.0613 118.1019 114.1097 107.1601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 5 5 11 13 13 3 17 21 26 23 5 5 11 13 13 3 17 21 26 23 6 7 12 14 16 18 20 25 28 31 6 7 12 14 16 18 20 25 28 31 13 11 26 19 29 17 19 23 29 29 13 11 26 19 29 17 19 23 29 29 9 27 1 1 2 13 5 5 1 1 9 27 1 1 2 13 5 5 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.5482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.3935 162.7088 176.1558 168.4718 169.9947 168.2184 167.6343 167.1758 170.9529 182.8584 174.6189 173.5468 188.5792 171.8367 174.3657 171.4279 189.3375 178.6878 187.549 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 6 6 16 16 6 6 6 14 14 14 9 9 18 18 10 10 22 22 24 24 24 25 25 25 12 12 12 27 27 27 1 1 1 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 21 21 21 21 23 23 23 23 23 23 26 26 26 26 26 26 3 3 3 5 5 5 5 5 5 17 17 11 11 11 11 13 13 13 13 26 26 26 26 19 19 19 19 29 29 29 29 29 29 19 19 19 19 23 23 23 23 29 29 29 29 29 29 29 29 29 29 29 29 18 18 18 6 7 6 7 6 7 9 20 12 15 12 15 14 16 14 16 27 28 27 28 8 20 8 20 28 30 31 28 30 31 8 14 8 14 24 31 24 31 16 28 30 16 28 30 16 30 31 16 30 31 -16.3105 -139.6913 100.7231 53.4428 -72.9139 -63.0685 170.5748 174.3933 48.0365 153.6824 -67.2653 60.7326 -54.4385 -64.7779 -179.9489 36.9723 -83.7521 164.1727 43.4483 -36.463 71.9527 83.8836 -167.7006 122.861 -2.3326 -116.8228 117.9836 -7.3539 -138.8174 107.0331 -129.1745 99.362 -14.7875 7.9133 139.2404 -119.7195 11.6075 9.6438 121.252 -98.9415 12.6668 23.1905 118.7441 -103.4525 -87.405 8.1486 145.9519 -38.4824 94.1973 -135.7063 67.9325 -159.3878 -29.2914 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00086 0.00143 0.00154 0.00232 0.00237 0.00318 0.00345 0.00375 0.00430 0.00527 0.00603 0.00704 0.00726 0.00759 0.00818 0.00937 0.00988 0.01017 0.01045 0.01113 0.01174 0.01274 0.01344 0.01359 0.01476 0.01576 0.01666 0.01697 0.01783 0.01866 0.01911 0.01991 0.02106 0.02233 0.02308 0.02440 0.02614 0.02848 0.02957 0.03064 0.03329 0.03568 0.03886 0.04192 0.04689 0.04812 0.05376 0.05700 0.06128 0.06588 0.06819 0.07432 0.07634 0.07993 0.08266 0.09168 0.09751 0.10710 0.12845 0.13544 0.15437 0.16199 0.19993 0.23762 0.27912 0.30105 0.33203 0.37329 0.40897 0.41419 0.43312 0.46187 0.46571 0.47006 0.47705 0.47982 0.48680 0.49861 0.50420 0.51146 0.51611 0.53931 0.53964 0.53974 0.53979 1.36271 1.95739 Angle between quadratic step and forces= 73.04 degrees. 1 2 3 0.00099678 0.00000153 0.00000000 0.00000081 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.70343 2.66948 2.58270 2.84304 3.24493 1.94670 1.92470 2.84234 2.93010 1.81849 1.81868 1.83195 1.87567 1.81822 3.21949 1.84476 1.85145 3.49908 3.43560 1.84922 3.37623 1.85527 1.83014 3.39795 1.83379 1.85791 3.10323 1.82869 1.84600 3.50454 1.81833 1.89199 1.88677 1.93634 1.90052 1.97733 1.86396 1.89638 2.35164 2.01253 1.97740 1.89984 1.76278 2.05597 1.87702 2.02082 1.94430 1.84827 1.86285 2.20919 1.86555 2.08019 1.86659 1.91142 1.80651 1.87766 1.88530 1.80547 1.89335 1.93465 1.78748 1.97768 1.82102 1.66764 2.16444 1.67659 2.06127 1.99159 1.87030 3.18607 2.97393 2.83980 3.07450 2.94039 2.96697 2.93596 2.92577 2.91777 2.98369 3.19148 3.04767 3.02896 3.29133 2.99912 3.04326 2.99198 3.30456 3.11869 3.27335 -0.28467 -2.43807 1.75795 0.93275 -1.27259 -1.10075 2.97709 3.04374 0.83840 2.68226 -1.17400 1.05998 -0.95013 -1.13059 -3.14070 0.64529 -1.46175 2.86535 0.75832 -0.63640 1.25581 1.46405 -2.92693 2.14433 -0.04071 -2.03894 2.05920 -0.12835 -2.42282 1.86808 -2.25452 1.73419 -0.25809 0.13811 2.43020 -2.08950 0.20259 0.16832 2.11625 -1.72685 0.22108 0.40475 2.07248 -1.80559 -1.52551 0.14222 2.54734 -0.67164 1.64405 -2.36852 1.18565 -2.78184 -0.51123 -0.00005 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00034 0.00003 0.00006 0.00016 0.00034 -0.00012 -0.00014 0.00044 0.00066 -0.00002 -0.00000 0.00000 0.00003 -0.00002 -0.00045 -0.00001 -0.00003 -0.00035 0.00033 -0.00002 -0.00040 -0.00001 -0.00004 0.00003 -0.00000 0.00000 -0.00038 -0.00001 0.00000 -0.00022 -0.00001 0.00006 0.00004 0.00015 0.00005 -0.00008 0.00006 -0.00023 -0.00046 0.00017 -0.00021 0.00003 -0.00023 0.00096 0.00002 0.00044 -0.00013 0.00007 -0.00004 -0.00023 0.00116 0.00059 0.00009 -0.00096 0.00001 -0.00047 0.00048 0.00005 0.00007 -0.00018 0.00013 0.00087 0.00004 -0.00085 0.00056 -0.00000 -0.00013 0.00046 0.00003 0.00051 -0.00044 0.00002 -0.00032 0.00016 0.00101 0.00016 0.00006 0.00011 0.00019 -0.00048 -0.00011 -0.00010 -0.00039 -0.00078 -0.00042 -0.00002 -0.00001 -0.00038 -0.00001 -0.00372 -0.00390 -0.00361 -0.00105 -0.00105 -0.00116 -0.00115 -0.00097 -0.00097 0.00196 0.00292 0.00039 0.00021 0.00045 0.00027 0.00090 0.00039 0.00090 0.00039 -0.00019 0.00014 0.00082 0.00115 -0.00018 0.00027 0.00001 0.00046 -0.00067 -0.00023 -0.00028 -0.00108 -0.00064 -0.00069 0.00083 0.00090 -0.00041 -0.00034 -0.00114 -0.00106 -0.00115 -0.00108 0.00045 -0.00043 -0.00020 0.00041 -0.00047 -0.00024 0.00021 0.00008 0.00054 0.00064 0.00051 0.00097 -0.00034 0.00003 0.00006 0.00016 0.00034 -0.00012 -0.00014 0.00044 0.00066 -0.00002 -0.00000 0.00000 0.00003 -0.00002 -0.00045 -0.00001 -0.00003 -0.00035 0.00033 -0.00002 -0.00040 -0.00001 -0.00004 0.00003 -0.00000 0.00000 -0.00038 -0.00001 0.00000 -0.00022 -0.00001 0.00006 0.00004 0.00015 0.00005 -0.00008 0.00006 -0.00023 -0.00046 0.00017 -0.00021 0.00003 -0.00023 0.00096 0.00002 0.00044 -0.00013 0.00007 -0.00004 -0.00023 0.00116 0.00059 0.00009 -0.00096 0.00001 -0.00047 0.00048 0.00005 0.00007 -0.00018 0.00013 0.00087 0.00004 -0.00085 0.00056 -0.00000 -0.00013 0.00046 0.00003 0.00051 -0.00044 0.00002 -0.00032 0.00016 0.00101 0.00016 0.00006 0.00011 0.00019 -0.00048 -0.00011 -0.00010 -0.00039 -0.00078 -0.00042 -0.00002 -0.00001 -0.00038 -0.00001 -0.00372 -0.00390 -0.00361 -0.00105 -0.00105 -0.00116 -0.00115 -0.00097 -0.00097 0.00196 0.00292 0.00039 0.00021 0.00045 0.00027 0.00090 0.00039 0.00090 0.00039 -0.00019 0.00014 0.00082 0.00115 -0.00018 0.00027 0.00001 0.00046 -0.00067 -0.00023 -0.00028 -0.00108 -0.00064 -0.00069 0.00083 0.00090 -0.00041 -0.00034 -0.00114 -0.00106 -0.00115 -0.00108 0.00045 -0.00043 -0.00020 0.00041 -0.00047 -0.00024 0.00021 0.00008 0.00054 0.00064 0.00051 0.00097 2.70310 2.66951 2.58276 2.84320 3.24527 1.94659 1.92456 2.84278 2.93076 1.81847 1.81868 1.83196 1.87569 1.81820 3.21904 1.84475 1.85142 3.49873 3.43593 1.84920 3.37583 1.85526 1.83010 3.39798 1.83379 1.85791 3.10285 1.82867 1.84600 3.50432 1.81832 1.89205 1.88681 1.93650 1.90057 1.97725 1.86401 1.89616 2.35118 2.01270 1.97718 1.89987 1.76256 2.05693 1.87704 2.02126 1.94417 1.84834 1.86282 2.20895 1.86671 2.08078 1.86668 1.91046 1.80652 1.87719 1.88578 1.80551 1.89343 1.93446 1.78761 1.97854 1.82106 1.66679 2.16500 1.67658 2.06114 1.99205 1.87032 3.18658 2.97349 2.83983 3.07418 2.94055 2.96798 2.93613 2.92584 2.91788 2.98388 3.19100 3.04756 3.02886 3.29094 2.99833 3.04284 2.99197 3.30455 3.11831 3.27334 -0.28839 -2.44197 1.75434 0.93170 -1.27364 -1.10191 2.97594 3.04277 0.83743 2.68422 -1.17108 1.06037 -0.94992 -1.13014 -3.14043 0.64619 -1.46136 2.86626 0.75871 -0.63659 1.25595 1.46487 -2.92577 2.14415 -0.04044 -2.03894 2.05966 -0.12902 -2.42305 1.86780 -2.25561 1.73355 -0.25878 0.13894 2.43110 -2.08991 0.20225 0.16718 2.11519 -1.72801 0.22000 0.40520 2.07205 -1.80579 -1.52509 0.14175 2.54710 -0.67143 1.64414 -2.36798 1.18629 -2.78133 -0.51026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000007 0.004037 0.000997 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.161220e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1094.0747410708 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) -0.0336967033 0.000000 1.430596 0.000000 1.412628 2.301760 0.000000 1.366705 2.304844 2.321695 0.000000 1.504474 2.388261 2.342492 2.333821 0.000000 2.156336 2.645099 2.663144 3.258585 1.030151 0.000000 2.124344 2.753601 3.249856 2.535420 1.018509 1.666332 0.000000 5.477330 5.425209 4.783719 6.811957 5.253193 4.407036 6.064434 0.000000 4.428158 4.501520 3.197768 5.366975 5.217068 5.020602 6.180779 3.816850 0.000000 3.892658 3.103602 3.439509 4.927444 4.780373 4.518174 5.490161 4.161145 2.658217 0.000000 3.421312 3.662486 4.703074 3.495852 2.557798 2.985553 1.550543 7.274317 7.602561 6.566212 0.000000 3.476947 3.313518 4.801867 3.694319 2.852091 3.119034 1.994159 7.139704 7.498606 6.136302 0.992560 0.000000 3.462713 3.544258 3.682036 4.688866 2.532891 1.504102 2.991027 3.429244 5.172184 4.563206 3.964142 3.910239 0.000000 3.725267 3.735475 3.607922 5.047727 3.099820 2.119594 3.746051 2.468273 4.474028 4.039753 4.843074 4.740259 0.976205 0.000000 3.790943 4.097982 5.120657 3.505340 3.160551 3.776481 2.172889 8.128390 8.150177 7.138644 0.962160 1.576930 4.876695 5.728812 0.000000 3.847781 3.593766 4.276207 5.039609 3.010976 2.073071 3.238745 3.839329 5.695880 4.631221 3.888811 3.621908 0.979746 1.561045 4.831496 0.000000 3.765564 3.721134 2.683484 4.847455 4.475237 4.200376 5.413906 3.287661 0.962406 2.010022 6.794269 6.642983 4.297921 3.620107 7.389836 4.767884 0.000000 2.891171 3.090708 1.717143 3.923674 3.681753 3.570512 4.633333 3.745698 1.557605 2.348316 6.056418 5.987233 3.979061 3.481235 6.594800 4.524617 0.978565 0.000000 4.672234 4.504546 4.091361 6.025363 4.536165 3.709963 5.330667 0.962304 3.463711 3.366231 6.519587 6.323967 2.820168 1.851632 7.359341 3.166413 2.748012 3.124806 0.000000 4.299968 4.183662 3.506356 5.603778 4.447569 3.791032 5.332777 1.562270 2.483447 2.735867 6.631100 6.456343 3.271248 2.367911 7.396718 3.706175 1.786624 2.272756 0.981765 0.000000 3.945729 2.855581 3.837854 4.932462 4.797616 4.543907 5.357690 4.656408 3.614012 0.969429 6.242127 5.688863 4.578391 4.193980 6.802833 4.453529 2.908965 3.094198 3.787945 3.356542 0.000000 3.116047 1.930980 3.244736 4.032688 4.051716 3.944099 4.547150 4.968815 3.831081 1.521921 5.402655 4.871518 4.244771 4.041092 5.908053 4.144877 3.073351 2.943611 4.042398 3.621197 0.968466 0.000000 5.155175 4.199227 5.212654 6.399747 5.217110 4.485318 5.643206 3.637172 5.056122 3.132484 6.311232 5.699516 3.656555 3.225879 7.120312 3.166824 4.203120 4.525593 2.906447 3.261320 2.758457 3.162880 0.000000 5.077042 4.348649 4.921367 6.396967 5.060684 4.249785 5.616311 2.672282 4.514061 3.079659 6.465000 5.981188 3.291148 2.650170 7.309508 3.018554 3.686283 4.084033 1.992394 2.458204 3.005934 3.428803 0.970401 0.000000 4.695242 3.628259 4.723279 5.876138 5.031388 4.451483 5.500385 3.945884 4.521948 2.286073 6.233818 5.607813 3.929183 3.506243 6.964437 3.548592 3.688956 3.995766 3.118323 3.173568 1.798119 2.290973 0.983161 1.533611 0.000000 3.712666 2.875567 4.916022 4.203749 3.534939 3.535360 3.066471 6.736474 7.080267 5.211064 2.663828 1.703682 3.957208 4.574360 3.178822 3.391207 6.179928 5.707741 5.843418 5.977907 4.566109 3.850705 4.519381 5.020259 4.367487 0.000000 3.010234 1.992286 4.172042 3.535453 3.185518 3.282394 2.928363 6.381177 6.290829 4.415050 2.944028 2.132573 3.870791 4.353974 3.404338 3.453414 5.423564 4.931747 5.449314 5.439174 3.794808 2.998016 4.251703 4.715479 3.912349 0.967698 0.000000 4.024629 3.148681 5.057244 4.768124 3.693678 3.412878 3.369698 6.119238 6.918725 5.010443 3.152014 2.274653 3.452446 4.021657 3.845129 2.719665 5.978830 5.624281 5.258619 5.521970 4.368467 3.808647 3.784006 4.296192 3.803762 0.976863 1.535856 0.000000 4.783035 4.005320 5.421331 5.857075 4.261827 3.545212 4.242651 4.892574 6.618375 4.857801 4.397041 3.748849 2.778542 3.111892 5.263123 1.818043 5.659416 5.544990 4.159967 4.695601 4.347051 4.133326 2.630279 3.025883 3.107906 2.815233 3.105759 1.854525 0.000000 5.715450 4.950229 6.362706 6.758964 5.099572 4.358975 4.999154 5.407757 7.466348 5.695905 4.969716 4.318078 3.460276 3.793402 5.827573 2.487626 6.515083 6.452662 4.779330 5.420918 5.161528 5.019947 3.126418 3.547018 3.758189 3.426174 3.880877 2.458911 0.962221 0.000000 4.856177 3.950040 5.296808 6.019264 4.574636 3.830111 4.740720 4.369307 6.032066 4.151312 5.109184 4.451036 2.990964 3.011415 5.954662 2.166120 5.091718 5.126540 3.612964 4.114798 3.642424 3.622670 1.642159 2.156072 2.193723 3.334474 3.377324 2.441016 1.001196 1.580106 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2353,-1.5007,-.07;.7205,-.6592,-1.1061;.2017,-2.3704,.3433;2.3594,-2.1568,-.4868;1.5882,-.649,1.1189;.8334,-.0379,1.4625;2.427,-.0886,.9782;-3.5056,-.011,2.2334;-2.9027,-3.0737,.037;-2.3141,-1.0717,-1.6098;3.5222,.9487,.6197;3.0775,1.4478,-.114;-.2234,.9309,1.9175;-1.1434,.6075,1.873;4.3594,.6181,.2797;-.2031,1.756,1.3896;-2.4596,-2.2194,.034;-1.5045,-2.3969,.1518;-2.875,.061,1.5101;-2.856,-.8109,1.0592;-1.9263,-.354,-2.1335;-.973,-.4777,-2.016;-2.5718,1.9165,-.7063;-2.9008,1.4402,.0725;-2.3863,1.1986,-1.3519;1.9144,1.9527,-1.2519;1.5209,1.1145,-1.5331;1.1721,2.4466,-.8528;-.3199,3.0197,.0878;-.4133,3.9619,.2591;-1.1899,2.7008,-.2914; 0.5331759 0.4188637 0.3186153 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99540098681 -1012.99540099 1 1.009879140598e+03 -4.589811559284e+03 1.472895973331e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.13% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.53D+01 1.31D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.54D+00 2.09D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.67D-02 1.74D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.05D-04 9.39D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.62D-07 2.87D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.39D-10 1.04D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.08D-13 2.78D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.08D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.971 1.564 94.978 -1.475 0.012 83.489 115.332 1.046 111.740 -2.704 0.068 101.864 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9989.400S Thu Sep 29 22:45:28 2022 -24.66455 -24.66220 -24.64492 -19.17499 -19.17392 -19.16784 -19.14859 -19.14617 -19.14195 -19.12827 -19.12823 -19.12495 -6.87833 -1.21618 -1.17543 -1.16795 -1.07710 -1.06606 -1.05317 -1.04171 -1.03735 -1.02649 -1.02195 -1.01442 -1.00748 -0.60990 -0.59727 -0.58996 -0.57760 -0.56607 -0.56232 -0.55509 -0.54975 -0.54011 -0.53504 -0.53050 -0.51948 -0.50567 -0.46767 -0.45645 -0.44613 -0.43476 -0.43183 -0.42940 -0.42252 -0.41446 -0.41030 -0.40602 -0.39459 -0.39275 -0.38255 -0.38143 -0.37543 -0.36627 -0.36071 -0.34692 -0.34518 -0.34174 -0.32865 -0.32487 -0.31854 -0.02550 -0.00102 0.01200 0.02167 0.03770 0.04856 0.05955 0.07038 0.08208 0.08986 0.09449 0.09925 0.10497 0.11013 0.12361 0.12743 0.13538 0.14206 0.14432 0.15070 0.15732 0.16593 0.16927 0.17266 0.18108 0.18149 0.19014 0.19752 0.19862 0.20692 0.20787 0.21065 0.22021 0.22296 0.22773 0.22911 0.23203 0.23880 0.24586 0.25034 0.25541 0.25690 0.26285 0.26539 0.27156 0.27526 0.28217 0.28479 0.28958 0.29761 0.29958 0.30391 0.30668 0.31117 0.32452 0.32640 0.33647 0.34201 0.35768 0.36635 0.37333 0.38975 0.39141 0.40625 0.42705 0.42968 0.44106 0.44318 0.46239 0.47028 0.47930 0.49390 0.50850 0.51019 0.51620 0.52418 0.53133 0.53682 0.54754 0.54938 0.55978 0.56804 0.57682 0.58945 0.60078 0.60662 0.61264 0.61932 0.62205 0.62937 0.64577 0.66664 0.67384 0.69131 0.70003 0.78216 0.91887 0.92366 0.93205 0.94591 0.95031 0.97471 0.97847 0.98325 0.99578 1.00234 1.00818 1.01213 1.02308 1.02542 1.03200 1.03752 1.05207 1.05217 1.05589 1.05921 1.06734 1.08006 1.09408 1.10141 1.11219 1.11676 1.12575 1.15772 1.18733 1.21612 1.22498 1.24054 1.24619 1.26083 1.27909 1.28244 1.28855 1.30246 1.31722 1.32044 1.33284 1.34074 1.34746 1.35550 1.37365 1.37567 1.38241 1.39100 1.39523 1.40875 1.41759 1.42947 1.43484 1.44541 1.45344 1.46957 1.48057 1.48887 1.49628 1.51210 1.51728 1.52591 1.53460 1.55578 1.56239 1.57315 1.58312 1.58616 1.60785 1.61942 1.64596 1.65463 1.66960 1.68041 1.69307 1.71777 1.71966 1.73780 1.74372 1.76669 1.78796 1.80762 1.83202 1.85068 1.86575 1.98454 1.99533 2.00821 2.01145 2.02149 2.02745 2.06312 2.10608 2.14516 2.15024 2.17560 2.20816 2.22628 2.23551 2.25858 2.27385 2.28900 2.30879 2.33115 2.34539 2.35001 2.37554 2.39500 2.40907 2.43315 2.47911 2.50407 2.52735 2.58406 2.59534 2.61759 2.61844 2.64203 2.67295 2.69494 2.71224 2.71544 2.77098 2.78997 2.82645 2.83644 2.84960 2.88686 3.04834 3.05922 3.06971 3.09487 3.09879 3.10511 3.11211 3.12222 3.12544 3.12956 3.13628 3.14861 3.15368 3.18291 3.19006 3.20109 3.25001 3.26836 3.28394 3.29254 3.30346 3.31822 3.32250 3.35082 3.35512 3.36025 3.43861 3.64405 3.65980 3.67091 3.68790 3.69656 3.70834 3.71751 3.74863 3.78104 3.79121 3.79789 3.80066 3.81522 3.82245 3.83401 3.86334 3.87108 3.88057 3.88730 3.90094 3.91076 3.91635 3.92668 3.92799 3.93535 3.95484 3.98263 4.07615 4.23712 4.25378 4.38708 4.65405 4.66223 4.96543 4.97830 4.98275 4.98965 5.00396 5.01167 5.03128 5.05894 5.08360 5.31997 5.35781 5.38436 5.40334 5.41036 5.43054 5.46541 5.48959 5.54099 5.61971 5.63488 5.64500 5.65412 5.65670 5.66576 5.68080 5.73631 5.77981 6.31639 6.33647 6.37541 6.40865 6.42637 6.48234 6.53331 6.64683 6.67903 14.56512 49.85971 49.87935 49.88021 49.89423 49.91303 49.91937 49.93244 49.93423 49.96030 66.82506 66.83958 66.84494 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 0.955422 -0.454908 -0.413174 -0.313221 -0.834952 0.533367 0.516233 0.312588 0.321531 0.309574 -0.666866 0.376737 -0.702145 0.387358 0.281057 0.363102 -0.688687 0.317481 -0.721127 0.384552 -0.599483 0.299346 -0.670733 0.319425 0.383399 -0.558724 0.245515 0.362688 -0.794502 0.306250 0.442898 -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 0.955422 -0.454908 -0.413174 -0.313221 0.214648 -0.009072 0.048314 -0.049675 -0.023987 0.009437 0.032090 0.049479 -0.045354 -0.00000 -1.41971661e+00 -6.00182981e-02 1.18746088e+00 1.00971451e+02 1.56426298e+00 9.49782394e+01 -1.47499113e+00 1.19717461e-02 8.34887767e+01 -4.2798 -2.9557 0.0004 0.0006 0.0007 3.6834 36.4034 45.9915 50.9226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.4021 45.9859 50.9178 59.1618 63.0205 71.4414 80.3869 84.4247 97.6018 112.6504 135.3755 148.1667 159.0620 165.8959 183.2616 186.4412 195.8333 217.6194 242.7043 252.2647 261.1855 283.2609 284.5365 295.0200 306.3694 330.9165 340.2455 353.3016 361.1753 374.5235 404.2358 426.9837 446.9799 482.5309 489.4494 493.0693 505.3283 508.3244 525.6680 539.0927 566.9469 582.4259 624.4425 644.4824 672.2959 691.0826 731.7346 738.8957 764.9276 798.6686 853.0034 899.1286 909.2426 936.3580 995.3707 1076.1999 1086.3609 1114.7621 1206.5105 1320.8197 1639.1691 1651.2361 1653.6476 1660.5123 1693.1079 1704.6902 1711.9527 1738.6999 1777.7621 2603.6592 2840.6400 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.995401 2.227E-9 1.344E-5 0.2430732 0.2676603 -1012.7277407 -1012.7267965 -1012.8052716 6.1247616,8.1925753,-14.3173369,8.3065385,-1.6207926,-3.1682033 C01 [X(B1F3H18O9)] 0.1288719 1.7739355 -0.5155634 2.0156551 0.0254038 -0.0336967 -0.0388966 1.9171456 0.1156943 0.009877 0.0851103 1.7678027 -0.637613 -0.0394408 0.1236868 -0.0383467 -0.5447066 -0.1045894 0.1342268 -0.1407643 -1.0891293 -0.855082 -0.4003228 0.0412902 -0.3913563 -0.943581 -0.0383988 0.0439594 -0.036453 -0.4937698 -0.5782527 0.1949973 0.0608228 0.2120554 -1.0036089 -0.1737308 0.0337702 -0.1260034 -0.4715675 -1.1718288 0.0035317 -0.1296046 0.0134458 -1.2399427 -0.0542915 -0.1850321 -0.0770576 -0.6548085 0.4324348 -0.4501839 -0.1115329 -0.4305129 1.1652379 0.1884683 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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:1.0733,-1.3034,-.8911;.7046,-1.1864,.4862;2.0505,-.3219,-1.1688;1.486,-2.5739,-1.1801;-.1226,-.98,-1.7447;-.5743,-.0759,-1.5454;-.8319,-1.7109,-1.7378;.3733,4.1207,-.5901;3.6226,2.2064,-.0016;2.04,1.2327,1.8993;-1.9954,-2.7005,-1.4712;-2.1452,-2.5595,-.5001;-1.3049,1.1939,-1.2044;-.7446,1.9478,-.9387;-1.8266,-3.6382,-1.6054;-1.9364,1.0562,-.4681;2.712,1.9273,.1369;2.5871,1.1064,-.3809;.3254,3.2529,-.1768;1.246,2.9201,-.1025;1.4074,.7559,2.458;1.2331,-.0563,1.96;-.8951,2.2631,2.2682;-.5687,2.8324,1.5533;-.1111,1.7179,2.5022;-2,-1.9568,1.0867;-1.0434,-1.8442,1.1798;-2.3611,-1.0553,1.1924;-2.7345,.7604,1.1384;-3.6269,1.0463,1.3568;-2.1042,1.3237,1.6748; Gaussian 16 29-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:1.0733,-1.3034,-.8911;.7046,-1.1864,.4862;2.0505,-.3219,-1.1688;1.486,-2.5739,-1.1801;-.1226,-.98,-1.7447;-.5743,-.0759,-1.5454;-.8319,-1.7109,-1.7378;.3733,4.1207,-.5901;3.6226,2.2064,-.0016;2.04,1.2327,1.8993;-1.9954,-2.7005,-1.4712;-2.1452,-2.5595,-.5001;-1.3049,1.1939,-1.2044;-.7446,1.9478,-.9387;-1.8266,-3.6382,-1.6054;-1.9364,1.0562,-.4681;2.712,1.9273,.1369;2.5871,1.1064,-.3809;.3254,3.2529,-.1768;1.246,2.9201,-.1025;1.4074,.7559,2.458;1.2331,-.0563,1.96;-.8951,2.2631,2.2682;-.5687,2.8324,1.5533;-.1111,1.7179,2.5022;-2,-1.9568,1.0867;-1.0434,-1.8442,1.1798;-2.3611,-1.0553,1.1924;-2.7345,.7604,1.1384;-3.6269,1.0463,1.3568;-2.1042,1.3237,1.6748; 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 CONF15 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 1094.0747410708 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) -0.0336967033 0.000000 1.430596 0.000000 1.412628 2.301760 0.000000 1.366705 2.304844 2.321695 0.000000 1.504474 2.388261 2.342492 2.333821 0.000000 2.156336 2.645099 2.663144 3.258585 1.030151 0.000000 2.124344 2.753601 3.249856 2.535420 1.018509 1.666332 0.000000 5.477330 5.425209 4.783719 6.811957 5.253193 4.407036 6.064434 0.000000 4.428158 4.501520 3.197768 5.366975 5.217068 5.020602 6.180779 3.816850 0.000000 3.892658 3.103602 3.439509 4.927444 4.780373 4.518174 5.490161 4.161145 2.658217 0.000000 3.421312 3.662486 4.703074 3.495852 2.557798 2.985553 1.550543 7.274317 7.602561 6.566212 0.000000 3.476947 3.313518 4.801867 3.694319 2.852091 3.119034 1.994159 7.139704 7.498606 6.136302 0.992560 0.000000 3.462713 3.544258 3.682036 4.688866 2.532891 1.504102 2.991027 3.429244 5.172184 4.563206 3.964142 3.910239 0.000000 3.725267 3.735475 3.607922 5.047727 3.099820 2.119594 3.746051 2.468273 4.474028 4.039753 4.843074 4.740259 0.976205 0.000000 3.790943 4.097982 5.120657 3.505340 3.160551 3.776481 2.172889 8.128390 8.150177 7.138644 0.962160 1.576930 4.876695 5.728812 0.000000 3.847781 3.593766 4.276207 5.039609 3.010976 2.073071 3.238745 3.839329 5.695880 4.631221 3.888811 3.621908 0.979746 1.561045 4.831496 0.000000 3.765564 3.721134 2.683484 4.847455 4.475237 4.200376 5.413906 3.287661 0.962406 2.010022 6.794269 6.642983 4.297921 3.620107 7.389836 4.767884 0.000000 2.891171 3.090708 1.717143 3.923674 3.681753 3.570512 4.633333 3.745698 1.557605 2.348316 6.056418 5.987233 3.979061 3.481235 6.594800 4.524617 0.978565 0.000000 4.672234 4.504546 4.091361 6.025363 4.536165 3.709963 5.330667 0.962304 3.463711 3.366231 6.519587 6.323967 2.820168 1.851632 7.359341 3.166413 2.748012 3.124806 0.000000 4.299968 4.183662 3.506356 5.603778 4.447569 3.791032 5.332777 1.562270 2.483447 2.735867 6.631100 6.456343 3.271248 2.367911 7.396718 3.706175 1.786624 2.272756 0.981765 0.000000 3.945729 2.855581 3.837854 4.932462 4.797616 4.543907 5.357690 4.656408 3.614012 0.969429 6.242127 5.688863 4.578391 4.193980 6.802833 4.453529 2.908965 3.094198 3.787945 3.356542 0.000000 3.116047 1.930980 3.244736 4.032688 4.051716 3.944099 4.547150 4.968815 3.831081 1.521921 5.402655 4.871518 4.244771 4.041092 5.908053 4.144877 3.073351 2.943611 4.042398 3.621197 0.968466 0.000000 5.155175 4.199227 5.212654 6.399747 5.217110 4.485318 5.643206 3.637172 5.056122 3.132484 6.311232 5.699516 3.656555 3.225879 7.120312 3.166824 4.203120 4.525593 2.906447 3.261320 2.758457 3.162880 0.000000 5.077042 4.348649 4.921367 6.396967 5.060684 4.249785 5.616311 2.672282 4.514061 3.079659 6.465000 5.981188 3.291148 2.650170 7.309508 3.018554 3.686283 4.084033 1.992394 2.458204 3.005934 3.428803 0.970401 0.000000 4.695242 3.628259 4.723279 5.876138 5.031388 4.451483 5.500385 3.945884 4.521948 2.286073 6.233818 5.607813 3.929183 3.506243 6.964437 3.548592 3.688956 3.995766 3.118323 3.173568 1.798119 2.290973 0.983161 1.533611 0.000000 3.712666 2.875567 4.916022 4.203749 3.534939 3.535360 3.066471 6.736474 7.080267 5.211064 2.663828 1.703682 3.957208 4.574360 3.178822 3.391207 6.179928 5.707741 5.843418 5.977907 4.566109 3.850705 4.519381 5.020259 4.367487 0.000000 3.010234 1.992286 4.172042 3.535453 3.185518 3.282394 2.928363 6.381177 6.290829 4.415050 2.944028 2.132573 3.870791 4.353974 3.404338 3.453414 5.423564 4.931747 5.449314 5.439174 3.794808 2.998016 4.251703 4.715479 3.912349 0.967698 0.000000 4.024629 3.148681 5.057244 4.768124 3.693678 3.412878 3.369698 6.119238 6.918725 5.010443 3.152014 2.274653 3.452446 4.021657 3.845129 2.719665 5.978830 5.624281 5.258619 5.521970 4.368467 3.808647 3.784006 4.296192 3.803762 0.976863 1.535856 0.000000 4.783035 4.005320 5.421331 5.857075 4.261827 3.545212 4.242651 4.892574 6.618375 4.857801 4.397041 3.748849 2.778542 3.111892 5.263123 1.818043 5.659416 5.544990 4.159967 4.695601 4.347051 4.133326 2.630279 3.025883 3.107906 2.815233 3.105759 1.854525 0.000000 5.715450 4.950229 6.362706 6.758964 5.099572 4.358975 4.999154 5.407757 7.466348 5.695905 4.969716 4.318078 3.460276 3.793402 5.827573 2.487626 6.515083 6.452662 4.779330 5.420918 5.161528 5.019947 3.126418 3.547018 3.758189 3.426174 3.880877 2.458911 0.962221 0.000000 4.856177 3.950040 5.296808 6.019264 4.574636 3.830111 4.740720 4.369307 6.032066 4.151312 5.109184 4.451036 2.990964 3.011415 5.954662 2.166120 5.091718 5.126540 3.612964 4.114798 3.642424 3.622670 1.642159 2.156072 2.193723 3.334474 3.377324 2.441016 1.001196 1.580106 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2353,-1.5007,-.07;.7205,-.6592,-1.1061;.2017,-2.3704,.3433;2.3594,-2.1568,-.4868;1.5882,-.649,1.1189;.8334,-.0379,1.4625;2.427,-.0886,.9782;-3.5056,-.011,2.2334;-2.9027,-3.0737,.037;-2.3141,-1.0717,-1.6098;3.5222,.9487,.6197;3.0775,1.4478,-.114;-.2234,.9309,1.9175;-1.1434,.6075,1.873;4.3594,.6181,.2797;-.2031,1.756,1.3896;-2.4596,-2.2194,.034;-1.5045,-2.3969,.1518;-2.875,.061,1.5101;-2.856,-.8109,1.0592;-1.9263,-.354,-2.1335;-.973,-.4777,-2.016;-2.5718,1.9165,-.7063;-2.9008,1.4402,.0725;-2.3863,1.1986,-1.3519;1.9144,1.9527,-1.2519;1.5209,1.1145,-1.5331;1.1721,2.4466,-.8528;-.3199,3.0197,.0878;-.4133,3.9619,.2591;-1.1899,2.7008,-.2914; 0.5331759 0.4188637 0.3186153 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99540098687 -1012.99540099 1 1.009879133455e+03 -4.589811558048e+03 1.472895979239e+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. PT93.700S Thu Sep 29 22:45:40 2022 -24.66455 -24.66220 -24.64492 -19.17499 -19.17392 -19.16784 -19.14859 -19.14617 -19.14195 -19.12827 -19.12823 -19.12495 -6.87833 -1.21618 -1.17543 -1.16795 -1.07710 -1.06606 -1.05317 -1.04171 -1.03735 -1.02649 -1.02195 -1.01442 -1.00748 -0.60990 -0.59727 -0.58996 -0.57760 -0.56607 -0.56232 -0.55509 -0.54975 -0.54011 -0.53504 -0.53050 -0.51948 -0.50567 -0.46767 -0.45645 -0.44613 -0.43476 -0.43183 -0.42940 -0.42252 -0.41446 -0.41030 -0.40602 -0.39459 -0.39275 -0.38255 -0.38143 -0.37543 -0.36627 -0.36071 -0.34692 -0.34518 -0.34174 -0.32865 -0.32487 -0.31854 -0.02550 -0.00102 0.01200 0.02167 0.03770 0.04856 0.05955 0.07038 0.08208 0.08986 0.09449 0.09925 0.10497 0.11013 0.12361 0.12743 0.13538 0.14206 0.14432 0.15070 0.15732 0.16593 0.16927 0.17266 0.18108 0.18149 0.19014 0.19752 0.19862 0.20692 0.20787 0.21065 0.22021 0.22296 0.22773 0.22911 0.23203 0.23880 0.24586 0.25034 0.25541 0.25690 0.26285 0.26539 0.27156 0.27526 0.28217 0.28479 0.28958 0.29761 0.29958 0.30391 0.30668 0.31117 0.32452 0.32640 0.33647 0.34201 0.35768 0.36635 0.37333 0.38975 0.39141 0.40625 0.42705 0.42968 0.44106 0.44318 0.46239 0.47028 0.47930 0.49390 0.50850 0.51019 0.51620 0.52418 0.53133 0.53682 0.54754 0.54938 0.55978 0.56804 0.57682 0.58945 0.60078 0.60662 0.61264 0.61932 0.62205 0.62937 0.64577 0.66664 0.67384 0.69131 0.70003 0.78216 0.91887 0.92366 0.93205 0.94591 0.95031 0.97471 0.97847 0.98325 0.99578 1.00234 1.00818 1.01213 1.02308 1.02542 1.03200 1.03752 1.05207 1.05217 1.05589 1.05921 1.06734 1.08006 1.09408 1.10141 1.11219 1.11676 1.12575 1.15772 1.18733 1.21612 1.22498 1.24054 1.24619 1.26083 1.27909 1.28244 1.28855 1.30246 1.31722 1.32044 1.33284 1.34074 1.34746 1.35550 1.37365 1.37567 1.38241 1.39100 1.39523 1.40875 1.41759 1.42947 1.43484 1.44541 1.45344 1.46957 1.48057 1.48887 1.49628 1.51210 1.51728 1.52591 1.53460 1.55578 1.56239 1.57315 1.58312 1.58616 1.60785 1.61942 1.64596 1.65463 1.66960 1.68041 1.69307 1.71777 1.71966 1.73780 1.74372 1.76669 1.78796 1.80762 1.83202 1.85068 1.86575 1.98454 1.99533 2.00821 2.01145 2.02149 2.02745 2.06312 2.10608 2.14516 2.15024 2.17560 2.20816 2.22628 2.23551 2.25858 2.27385 2.28900 2.30879 2.33115 2.34539 2.35001 2.37554 2.39500 2.40907 2.43315 2.47911 2.50407 2.52735 2.58406 2.59534 2.61759 2.61844 2.64203 2.67295 2.69494 2.71224 2.71544 2.77098 2.78997 2.82645 2.83644 2.84960 2.88686 3.04834 3.05922 3.06971 3.09487 3.09879 3.10511 3.11211 3.12222 3.12544 3.12956 3.13628 3.14861 3.15368 3.18291 3.19006 3.20109 3.25001 3.26836 3.28394 3.29254 3.30346 3.31822 3.32250 3.35082 3.35512 3.36025 3.43861 3.64405 3.65980 3.67091 3.68790 3.69656 3.70834 3.71751 3.74863 3.78104 3.79121 3.79789 3.80066 3.81522 3.82245 3.83401 3.86334 3.87108 3.88057 3.88730 3.90094 3.91076 3.91635 3.92668 3.92799 3.93535 3.95484 3.98263 4.07615 4.23712 4.25378 4.38708 4.65405 4.66223 4.96543 4.97830 4.98275 4.98965 5.00396 5.01167 5.03128 5.05894 5.08360 5.31997 5.35781 5.38436 5.40334 5.41036 5.43054 5.46541 5.48959 5.54099 5.61971 5.63488 5.64500 5.65412 5.65670 5.66576 5.68080 5.73631 5.77981 6.31639 6.33647 6.37541 6.40865 6.42637 6.48234 6.53331 6.64684 6.67903 14.56512 49.85971 49.87935 49.88021 49.89423 49.91303 49.91937 49.93244 49.93423 49.96030 66.82506 66.83958 66.84494 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 0.955422 -0.454908 -0.413174 -0.313221 -0.834952 0.533367 0.516233 0.312588 0.321531 0.309574 -0.666866 0.376737 -0.702145 0.387357 0.281057 0.363102 -0.688687 0.317481 -0.721127 0.384552 -0.599483 0.299346 -0.670733 0.319425 0.383399 -0.558724 0.245515 0.362688 -0.794502 0.306250 0.442898 -0.00000 -3.6086 -0.1526 3.0182 4.7069 -68.7989 -74.4810 -89.4641 13.0352 -11.8546 1.8403 8.7824 3.1003 -11.8828 13.0352 -11.8546 1.8403 5.8043 16.7065 15.0988 -50.3776 -40.3398 40.8691 -14.9283 -11.7583 12.5180 -5.5290 -1663.0609 -1154.2951 -754.2420 140.5848 -167.2530 112.2061 51.1419 -97.3251 -6.8847 -602.7429 -453.4010 -389.5331 5.6130 -3.7812 -16.4419 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-005 LAMSABHI 29-Sep-2022 0 Wavefunction 9Agua-BF3 CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.995401 RMSD=2.306e-09 Dipole=0.1288716,1.7739353,-0.5155633 Quadrupole=6.1247635,8.1925745,-14.317338,8.3065404,-1.6207936,-3.1682046 PG=C01 [X(B1F3H18O9)] 0 1.0733214712 -1.303410862 -0.8910615154 0 0.7045841315 -1.1863858889 0.4862338623 0 2.0505317842 -0.3218591267 -1.168793444 0 1.486031956 -2.5738536319 -1.1800731941 0 -0.1225847254 -0.9800263838 -1.7446852603 0 -0.5743446402 -0.0759087349 -1.5454477445 0 -0.8318637637 -1.7109414691 -1.7378356456 0 0.3733064989 4.1206585442 -0.5900699028 0 3.6225696421 2.2064063906 -0.0016224482 0 2.0400167344 1.2327330939 1.8993260399 0 -1.9953769022 -2.7005376222 -1.4711513153 0 -2.1451501128 -2.559511277 -0.5001445972 0 -1.3048628832 1.193875371 -1.2044002425 0 -0.7445799715 1.9478322975 -0.9386770068 0 -1.8266130753 -3.6382165269 -1.6054222012 0 -1.9364330737 1.0562358296 -0.4681412934 0 2.7119960146 1.9273081037 0.1368848212 0 2.5870641778 1.1063967048 -0.38088541 0 0.3253897404 3.2529281614 -0.1768181242 0 1.2460243212 2.9201040779 -0.1025045578 0 1.4073840861 0.7558711797 2.4580484375 0 1.2331468023 -0.0562649154 1.9600490391 0 -0.8950554259 2.2631296469 2.2682276389 0 -0.5687367709 2.8324143007 1.5533092665 0 -0.1111001088 1.7178940037 2.5021905713 0 -1.9999830044 -1.956829236 1.0867494313 0 -1.0433764107 -1.8442277989 1.1798353865 0 -2.3610774158 -1.0553301096 1.1924448642 0 -2.734505321 0.7604033372 1.1383590507 0 -3.6269262639 1.0463015837 1.356801303 0 -2.1042229725 1.3237193673 1.6748411104 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0733,-1.3034,-.8911;.7046,-1.1864,.4862;2.0505,-.3219,-1.1688;1.486,-2.5739,-1.1801;-.1226,-.98,-1.7447;-.5743,-.0759,-1.5454;-.8319,-1.7109,-1.7378;.3733,4.1207,-.5901;3.6226,2.2064,-.0016;2.04,1.2327,1.8993;-1.9954,-2.7005,-1.4712;-2.1452,-2.5595,-.5001;-1.3049,1.1939,-1.2044;-.7446,1.9478,-.9387;-1.8266,-3.6382,-1.6054;-1.9364,1.0562,-.4681;2.712,1.9273,.1369;2.5871,1.1064,-.3809;.3254,3.2529,-.1768;1.246,2.9201,-.1025;1.4074,.7559,2.458;1.2331,-.0563,1.96;-.8951,2.2631,2.2682;-.5687,2.8324,1.5533;-.1111,1.7179,2.5022;-2,-1.9568,1.0867;-1.0434,-1.8442,1.1798;-2.3611,-1.0553,1.1924;-2.7345,.7604,1.1384;-3.6269,1.0463,1.3568;-2.1042,1.3237,1.6748; 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 CONF15 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 1094.0747410708 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) -0.0336967033 0.000000 1.430596 0.000000 1.412628 2.301760 0.000000 1.366705 2.304844 2.321695 0.000000 1.504474 2.388261 2.342492 2.333821 0.000000 2.156336 2.645099 2.663144 3.258585 1.030151 0.000000 2.124344 2.753601 3.249856 2.535420 1.018509 1.666332 0.000000 5.477330 5.425209 4.783719 6.811957 5.253193 4.407036 6.064434 0.000000 4.428158 4.501520 3.197768 5.366975 5.217068 5.020602 6.180779 3.816850 0.000000 3.892658 3.103602 3.439509 4.927444 4.780373 4.518174 5.490161 4.161145 2.658217 0.000000 3.421312 3.662486 4.703074 3.495852 2.557798 2.985553 1.550543 7.274317 7.602561 6.566212 0.000000 3.476947 3.313518 4.801867 3.694319 2.852091 3.119034 1.994159 7.139704 7.498606 6.136302 0.992560 0.000000 3.462713 3.544258 3.682036 4.688866 2.532891 1.504102 2.991027 3.429244 5.172184 4.563206 3.964142 3.910239 0.000000 3.725267 3.735475 3.607922 5.047727 3.099820 2.119594 3.746051 2.468273 4.474028 4.039753 4.843074 4.740259 0.976205 0.000000 3.790943 4.097982 5.120657 3.505340 3.160551 3.776481 2.172889 8.128390 8.150177 7.138644 0.962160 1.576930 4.876695 5.728812 0.000000 3.847781 3.593766 4.276207 5.039609 3.010976 2.073071 3.238745 3.839329 5.695880 4.631221 3.888811 3.621908 0.979746 1.561045 4.831496 0.000000 3.765564 3.721134 2.683484 4.847455 4.475237 4.200376 5.413906 3.287661 0.962406 2.010022 6.794269 6.642983 4.297921 3.620107 7.389836 4.767884 0.000000 2.891171 3.090708 1.717143 3.923674 3.681753 3.570512 4.633333 3.745698 1.557605 2.348316 6.056418 5.987233 3.979061 3.481235 6.594800 4.524617 0.978565 0.000000 4.672234 4.504546 4.091361 6.025363 4.536165 3.709963 5.330667 0.962304 3.463711 3.366231 6.519587 6.323967 2.820168 1.851632 7.359341 3.166413 2.748012 3.124806 0.000000 4.299968 4.183662 3.506356 5.603778 4.447569 3.791032 5.332777 1.562270 2.483447 2.735867 6.631100 6.456343 3.271248 2.367911 7.396718 3.706175 1.786624 2.272756 0.981765 0.000000 3.945729 2.855581 3.837854 4.932462 4.797616 4.543907 5.357690 4.656408 3.614012 0.969429 6.242127 5.688863 4.578391 4.193980 6.802833 4.453529 2.908965 3.094198 3.787945 3.356542 0.000000 3.116047 1.930980 3.244736 4.032688 4.051716 3.944099 4.547150 4.968815 3.831081 1.521921 5.402655 4.871518 4.244771 4.041092 5.908053 4.144877 3.073351 2.943611 4.042398 3.621197 0.968466 0.000000 5.155175 4.199227 5.212654 6.399747 5.217110 4.485318 5.643206 3.637172 5.056122 3.132484 6.311232 5.699516 3.656555 3.225879 7.120312 3.166824 4.203120 4.525593 2.906447 3.261320 2.758457 3.162880 0.000000 5.077042 4.348649 4.921367 6.396967 5.060684 4.249785 5.616311 2.672282 4.514061 3.079659 6.465000 5.981188 3.291148 2.650170 7.309508 3.018554 3.686283 4.084033 1.992394 2.458204 3.005934 3.428803 0.970401 0.000000 4.695242 3.628259 4.723279 5.876138 5.031388 4.451483 5.500385 3.945884 4.521948 2.286073 6.233818 5.607813 3.929183 3.506243 6.964437 3.548592 3.688956 3.995766 3.118323 3.173568 1.798119 2.290973 0.983161 1.533611 0.000000 3.712666 2.875567 4.916022 4.203749 3.534939 3.535360 3.066471 6.736474 7.080267 5.211064 2.663828 1.703682 3.957208 4.574360 3.178822 3.391207 6.179928 5.707741 5.843418 5.977907 4.566109 3.850705 4.519381 5.020259 4.367487 0.000000 3.010234 1.992286 4.172042 3.535453 3.185518 3.282394 2.928363 6.381177 6.290829 4.415050 2.944028 2.132573 3.870791 4.353974 3.404338 3.453414 5.423564 4.931747 5.449314 5.439174 3.794808 2.998016 4.251703 4.715479 3.912349 0.967698 0.000000 4.024629 3.148681 5.057244 4.768124 3.693678 3.412878 3.369698 6.119238 6.918725 5.010443 3.152014 2.274653 3.452446 4.021657 3.845129 2.719665 5.978830 5.624281 5.258619 5.521970 4.368467 3.808647 3.784006 4.296192 3.803762 0.976863 1.535856 0.000000 4.783035 4.005320 5.421331 5.857075 4.261827 3.545212 4.242651 4.892574 6.618375 4.857801 4.397041 3.748849 2.778542 3.111892 5.263123 1.818043 5.659416 5.544990 4.159967 4.695601 4.347051 4.133326 2.630279 3.025883 3.107906 2.815233 3.105759 1.854525 0.000000 5.715450 4.950229 6.362706 6.758964 5.099572 4.358975 4.999154 5.407757 7.466348 5.695905 4.969716 4.318078 3.460276 3.793402 5.827573 2.487626 6.515083 6.452662 4.779330 5.420918 5.161528 5.019947 3.126418 3.547018 3.758189 3.426174 3.880877 2.458911 0.962221 0.000000 4.856177 3.950040 5.296808 6.019264 4.574636 3.830111 4.740720 4.369307 6.032066 4.151312 5.109184 4.451036 2.990964 3.011415 5.954662 2.166120 5.091718 5.126540 3.612964 4.114798 3.642424 3.622670 1.642159 2.156072 2.193723 3.334474 3.377324 2.441016 1.001196 1.580106 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2353,-1.5007,-.07;.7205,-.6592,-1.1061;.2017,-2.3704,.3433;2.3594,-2.1568,-.4868;1.5882,-.649,1.1189;.8334,-.0379,1.4625;2.427,-.0886,.9782;-3.5056,-.011,2.2334;-2.9027,-3.0737,.037;-2.3141,-1.0717,-1.6098;3.5222,.9487,.6197;3.0775,1.4478,-.114;-.2234,.9309,1.9175;-1.1434,.6075,1.873;4.3594,.6181,.2797;-.2031,1.756,1.3896;-2.4596,-2.2194,.034;-1.5045,-2.3969,.1518;-2.875,.061,1.5101;-2.856,-.8109,1.0592;-1.9263,-.354,-2.1335;-.973,-.4777,-2.016;-2.5718,1.9165,-.7063;-2.9008,1.4402,.0725;-2.3863,1.1986,-1.3519;1.9144,1.9527,-1.2519;1.5209,1.1145,-1.5331;1.1721,2.4466,-.8528;-.3199,3.0197,.0878;-.4133,3.9619,.2591;-1.1899,2.7008,-.2914; 0.5331759 0.4188637 0.3186153 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.44D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 405 405 405 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99540098687 -1012.99540099 1 1.009879133455e+03 -4.589811558048e+03 1.472895979239e+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 7.1996 172.21 0.0186 0.000 61 62 0.69618 -1012.73081968 2 Singlet-A 7.4708 165.96 0.0279 0.000 59 62 0.65059 60 62 -0.22169 3 Singlet-A 7.5452 164.32 0.0225 0.000 59 62 0.22156 60 62 0.61353 60 63 -0.25045 4 Singlet-A 7.8362 158.22 0.0123 0.000 58 62 0.68154 5 Singlet-A 8.0060 154.86 0.0257 0.000 55 62 -0.14807 56 62 0.52242 56 63 -0.18407 56 65 -0.11463 57 62 0.27243 57 63 -0.10472 60 63 0.14178 61 63 -0.12062 6 Singlet-A 8.0138 154.71 0.0013 0.000 55 62 -0.20171 60 63 0.18608 61 63 0.60907 61 65 0.12020 7 Singlet-A 8.0274 154.45 0.0281 0.000 55 62 0.20807 57 62 -0.12354 60 62 0.21988 60 63 0.56780 60 64 -0.10376 61 63 -0.12833 8 Singlet-A 8.0618 153.79 0.0269 0.000 55 62 0.56778 57 62 0.20072 57 63 -0.10413 61 63 0.23925 9 Singlet-A 8.1120 152.84 0.0445 0.000 55 62 -0.12321 56 62 -0.32648 56 63 0.13018 57 62 0.48664 57 63 -0.24677 60 63 0.13202 10 Singlet-A 8.2247 150.75 0.0518 0.000 54 62 0.58763 54 63 0.11193 55 64 -0.11570 59 63 0.26635 11 Singlet-A 8.2770 149.79 0.0670 0.000 54 62 -0.22800 56 62 -0.11318 59 63 0.57970 59 65 0.13883 61 64 -0.17225 12 Singlet-A 8.3263 148.91 0.0025 0.000 54 62 -0.13748 59 63 0.11215 61 64 0.63224 61 65 -0.18616 13 Singlet-A 8.4129 147.37 0.0140 0.000 57 62 0.33137 57 63 0.44040 57 64 -0.13585 57 65 -0.12509 58 63 -0.21274 60 64 -0.15963 60 65 -0.17777 14 Singlet-A 8.5419 145.15 0.0134 0.000 56 63 -0.15657 57 63 0.12624 58 63 -0.16493 60 64 0.54029 60 65 0.28778 60 66 -0.10288 15 Singlet-A 8.5672 144.72 0.0243 0.000 56 62 0.11801 56 63 0.18544 56 65 0.13173 57 63 0.22230 58 63 0.42152 59 63 0.10239 59 64 -0.32638 60 64 0.11022 61 65 0.18299 16 Singlet-A 8.5941 144.27 0.0036 0.000 56 63 0.16571 57 63 0.19769 58 63 0.23446 59 64 0.47723 59 65 -0.10686 60 65 0.13352 61 65 -0.21889 17 Singlet-A 8.6002 144.16 0.0099 0.000 56 62 0.19967 56 63 0.46742 56 65 0.17262 58 63 -0.39264 18 Singlet-A 8.6437 143.44 0.0071 0.000 59 64 0.31120 59 65 -0.11652 61 63 -0.13386 61 64 0.13219 61 65 0.57333 19 Singlet-A 8.7814 141.19 0.0036 0.000 53 62 -0.15386 59 64 -0.10682 60 64 -0.31830 60 65 0.55528 60 66 0.11589 20 Singlet-A 8.8346 140.34 0.0221 0.000 53 62 0.57397 58 64 0.22743 59 65 0.19197 60 65 0.15697 61 66 0.10031 PT6843S Thu Sep 29 22:59:56 2022 -24.66455 -24.66220 -24.64492 -19.17499 -19.17392 -19.16784 -19.14859 -19.14617 -19.14195 -19.12827 -19.12823 -19.12495 -6.87833 -1.21618 -1.17543 -1.16795 -1.07710 -1.06606 -1.05317 -1.04171 -1.03735 -1.02649 -1.02195 -1.01442 -1.00748 -0.60990 -0.59727 -0.58996 -0.57760 -0.56607 -0.56232 -0.55509 -0.54975 -0.54011 -0.53504 -0.53050 -0.51948 -0.50567 -0.46767 -0.45645 -0.44613 -0.43476 -0.43183 -0.42940 -0.42252 -0.41446 -0.41030 -0.40602 -0.39459 -0.39275 -0.38255 -0.38143 -0.37543 -0.36627 -0.36071 -0.34692 -0.34518 -0.34174 -0.32865 -0.32487 -0.31854 -0.02550 -0.00102 0.01200 0.02167 0.03770 0.04856 0.05955 0.07038 0.08208 0.08986 0.09449 0.09925 0.10497 0.11013 0.12361 0.12743 0.13538 0.14206 0.14432 0.15070 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1.40875 1.41759 1.42947 1.43484 1.44541 1.45344 1.46957 1.48057 1.48887 1.49628 1.51210 1.51728 1.52591 1.53460 1.55578 1.56239 1.57315 1.58312 1.58616 1.60785 1.61942 1.64596 1.65463 1.66960 1.68041 1.69307 1.71777 1.71966 1.73780 1.74372 1.76669 1.78796 1.80762 1.83202 1.85068 1.86575 1.98454 1.99533 2.00821 2.01145 2.02149 2.02745 2.06312 2.10608 2.14516 2.15024 2.17560 2.20816 2.22628 2.23551 2.25858 2.27385 2.28900 2.30879 2.33115 2.34539 2.35001 2.37554 2.39500 2.40907 2.43315 2.47911 2.50407 2.52735 2.58406 2.59534 2.61759 2.61844 2.64203 2.67295 2.69494 2.71224 2.71544 2.77098 2.78997 2.82645 2.83644 2.84960 2.88686 3.04834 3.05922 3.06971 3.09487 3.09879 3.10511 3.11211 3.12222 3.12544 3.12956 3.13628 3.14861 3.15368 3.18291 3.19006 3.20109 3.25001 3.26836 3.28394 3.29254 3.30346 3.31822 3.32250 3.35082 3.35512 3.36025 3.43861 3.64405 3.65980 3.67091 3.68790 3.69656 3.70834 3.71751 3.74863 3.78104 3.79121 3.79789 3.80066 3.81522 3.82245 3.83401 3.86334 3.87108 3.88057 3.88730 3.90094 3.91076 3.91635 3.92668 3.92799 3.93535 3.95484 3.98263 4.07615 4.23712 4.25378 4.38708 4.65405 4.66223 4.96543 4.97830 4.98275 4.98965 5.00396 5.01167 5.03128 5.05894 5.08360 5.31997 5.35781 5.38436 5.40334 5.41036 5.43054 5.46541 5.48959 5.54099 5.61971 5.63488 5.64500 5.65412 5.65670 5.66576 5.68080 5.73631 5.77981 6.31639 6.33647 6.37541 6.40865 6.42637 6.48234 6.53331 6.64684 6.67903 14.56512 49.85971 49.87935 49.88021 49.89423 49.91303 49.91937 49.93244 49.93423 49.96030 66.82506 66.83958 66.84494 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 0.955422 -0.454908 -0.413174 -0.313221 -0.834952 0.533367 0.516233 0.312588 0.321531 0.309574 -0.666866 0.376737 -0.702145 0.387357 0.281057 0.363102 -0.688687 0.317481 -0.721127 0.384552 -0.599483 0.299346 -0.670733 0.319425 0.383399 -0.558724 0.245515 0.362688 -0.794502 0.306250 0.442898 -0.00000 -3.6086 -0.1526 3.0182 4.7069 -68.7989 -74.4810 -89.4641 13.0352 -11.8546 1.8403 8.7824 3.1003 -11.8828 13.0352 -11.8546 1.8403 5.8043 16.7065 15.0988 -50.3776 -40.3398 40.8691 -14.9283 -11.7583 12.5180 -5.5290 -1663.0609 -1154.2951 -754.2420 140.5848 -167.2530 112.2061 51.1419 -97.3251 -6.8847 -602.7429 -453.4010 -389.5331 5.6130 -3.7812 -16.4419 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-005 LAMSABHI 29-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.995401 RMSD=2.306e-09 PG=C01 [X(B1F3H18O9)] 0 1.0733214712 -1.303410862 -0.8910615154 0 0.7045841315 -1.1863858889 0.4862338623 0 2.0505317842 -0.3218591267 -1.168793444 0 1.486031956 -2.5738536319 -1.1800731941 0 -0.1225847254 -0.9800263838 -1.7446852603 0 -0.5743446402 -0.0759087349 -1.5454477445 0 -0.8318637637 -1.7109414691 -1.7378356456 0 0.3733064989 4.1206585442 -0.5900699028 0 3.6225696421 2.2064063906 -0.0016224482 0 2.0400167344 1.2327330939 1.8993260399 0 -1.9953769022 -2.7005376222 -1.4711513153 0 -2.1451501128 -2.559511277 -0.5001445972 0 -1.3048628832 1.193875371 -1.2044002425 0 -0.7445799715 1.9478322975 -0.9386770068 0 -1.8266130753 -3.6382165269 -1.6054222012 0 -1.9364330737 1.0562358296 -0.4681412934 0 2.7119960146 1.9273081037 0.1368848212 0 2.5870641778 1.1063967048 -0.38088541 0 0.3253897404 3.2529281614 -0.1768181242 0 1.2460243212 2.9201040779 -0.1025045578 0 1.4073840861 0.7558711797 2.4580484375 0 1.2331468023 -0.0562649154 1.9600490391 0 -0.8950554259 2.2631296469 2.2682276389 0 -0.5687367709 2.8324143007 1.5533092665 0 -0.1111001088 1.7178940037 2.5021905713 0 -1.9999830044 -1.956829236 1.0867494313 0 -1.0433764107 -1.8442277989 1.1798353865 0 -2.3610774158 -1.0553301096 1.1924448642 0 -2.734505321 0.7604033372 1.1383590507 0 -3.6269262639 1.0463015837 1.356801303 0 -2.1042229725 1.3237193673 1.6748411104 Gaussian 16 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0733,-1.3034,-.8911;.7046,-1.1864,.4862;2.0505,-.3219,-1.1688;1.486,-2.5739,-1.1801;-.1226,-.98,-1.7447;-.5743,-.0759,-1.5454;-.8319,-1.7109,-1.7378;.3733,4.1207,-.5901;3.6226,2.2064,-.0016;2.04,1.2327,1.8993;-1.9954,-2.7005,-1.4712;-2.1452,-2.5595,-.5001;-1.3049,1.1939,-1.2044;-.7446,1.9478,-.9387;-1.8266,-3.6382,-1.6054;-1.9364,1.0562,-.4681;2.712,1.9273,.1369;2.5871,1.1064,-.3809;.3254,3.2529,-.1768;1.246,2.9201,-.1025;1.4074,.7559,2.458;1.2331,-.0563,1.96;-.8951,2.2631,2.2682;-.5687,2.8324,1.5533;-.1111,1.7179,2.5022;-2,-1.9568,1.0867;-1.0434,-1.8442,1.1798;-2.3611,-1.0553,1.1924;-2.7345,.7604,1.1384;-3.6269,1.0463,1.3568;-2.1042,1.3237,1.6748; 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 CONF15 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 1094.0747410708 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) -0.0336967033 0.000000 1.430596 0.000000 1.412628 2.301760 0.000000 1.366705 2.304844 2.321695 0.000000 1.504474 2.388261 2.342492 2.333821 0.000000 2.156336 2.645099 2.663144 3.258585 1.030151 0.000000 2.124344 2.753601 3.249856 2.535420 1.018509 1.666332 0.000000 5.477330 5.425209 4.783719 6.811957 5.253193 4.407036 6.064434 0.000000 4.428158 4.501520 3.197768 5.366975 5.217068 5.020602 6.180779 3.816850 0.000000 3.892658 3.103602 3.439509 4.927444 4.780373 4.518174 5.490161 4.161145 2.658217 0.000000 3.421312 3.662486 4.703074 3.495852 2.557798 2.985553 1.550543 7.274317 7.602561 6.566212 0.000000 3.476947 3.313518 4.801867 3.694319 2.852091 3.119034 1.994159 7.139704 7.498606 6.136302 0.992560 0.000000 3.462713 3.544258 3.682036 4.688866 2.532891 1.504102 2.991027 3.429244 5.172184 4.563206 3.964142 3.910239 0.000000 3.725267 3.735475 3.607922 5.047727 3.099820 2.119594 3.746051 2.468273 4.474028 4.039753 4.843074 4.740259 0.976205 0.000000 3.790943 4.097982 5.120657 3.505340 3.160551 3.776481 2.172889 8.128390 8.150177 7.138644 0.962160 1.576930 4.876695 5.728812 0.000000 3.847781 3.593766 4.276207 5.039609 3.010976 2.073071 3.238745 3.839329 5.695880 4.631221 3.888811 3.621908 0.979746 1.561045 4.831496 0.000000 3.765564 3.721134 2.683484 4.847455 4.475237 4.200376 5.413906 3.287661 0.962406 2.010022 6.794269 6.642983 4.297921 3.620107 7.389836 4.767884 0.000000 2.891171 3.090708 1.717143 3.923674 3.681753 3.570512 4.633333 3.745698 1.557605 2.348316 6.056418 5.987233 3.979061 3.481235 6.594800 4.524617 0.978565 0.000000 4.672234 4.504546 4.091361 6.025363 4.536165 3.709963 5.330667 0.962304 3.463711 3.366231 6.519587 6.323967 2.820168 1.851632 7.359341 3.166413 2.748012 3.124806 0.000000 4.299968 4.183662 3.506356 5.603778 4.447569 3.791032 5.332777 1.562270 2.483447 2.735867 6.631100 6.456343 3.271248 2.367911 7.396718 3.706175 1.786624 2.272756 0.981765 0.000000 3.945729 2.855581 3.837854 4.932462 4.797616 4.543907 5.357690 4.656408 3.614012 0.969429 6.242127 5.688863 4.578391 4.193980 6.802833 4.453529 2.908965 3.094198 3.787945 3.356542 0.000000 3.116047 1.930980 3.244736 4.032688 4.051716 3.944099 4.547150 4.968815 3.831081 1.521921 5.402655 4.871518 4.244771 4.041092 5.908053 4.144877 3.073351 2.943611 4.042398 3.621197 0.968466 0.000000 5.155175 4.199227 5.212654 6.399747 5.217110 4.485318 5.643206 3.637172 5.056122 3.132484 6.311232 5.699516 3.656555 3.225879 7.120312 3.166824 4.203120 4.525593 2.906447 3.261320 2.758457 3.162880 0.000000 5.077042 4.348649 4.921367 6.396967 5.060684 4.249785 5.616311 2.672282 4.514061 3.079659 6.465000 5.981188 3.291148 2.650170 7.309508 3.018554 3.686283 4.084033 1.992394 2.458204 3.005934 3.428803 0.970401 0.000000 4.695242 3.628259 4.723279 5.876138 5.031388 4.451483 5.500385 3.945884 4.521948 2.286073 6.233818 5.607813 3.929183 3.506243 6.964437 3.548592 3.688956 3.995766 3.118323 3.173568 1.798119 2.290973 0.983161 1.533611 0.000000 3.712666 2.875567 4.916022 4.203749 3.534939 3.535360 3.066471 6.736474 7.080267 5.211064 2.663828 1.703682 3.957208 4.574360 3.178822 3.391207 6.179928 5.707741 5.843418 5.977907 4.566109 3.850705 4.519381 5.020259 4.367487 0.000000 3.010234 1.992286 4.172042 3.535453 3.185518 3.282394 2.928363 6.381177 6.290829 4.415050 2.944028 2.132573 3.870791 4.353974 3.404338 3.453414 5.423564 4.931747 5.449314 5.439174 3.794808 2.998016 4.251703 4.715479 3.912349 0.967698 0.000000 4.024629 3.148681 5.057244 4.768124 3.693678 3.412878 3.369698 6.119238 6.918725 5.010443 3.152014 2.274653 3.452446 4.021657 3.845129 2.719665 5.978830 5.624281 5.258619 5.521970 4.368467 3.808647 3.784006 4.296192 3.803762 0.976863 1.535856 0.000000 4.783035 4.005320 5.421331 5.857075 4.261827 3.545212 4.242651 4.892574 6.618375 4.857801 4.397041 3.748849 2.778542 3.111892 5.263123 1.818043 5.659416 5.544990 4.159967 4.695601 4.347051 4.133326 2.630279 3.025883 3.107906 2.815233 3.105759 1.854525 0.000000 5.715450 4.950229 6.362706 6.758964 5.099572 4.358975 4.999154 5.407757 7.466348 5.695905 4.969716 4.318078 3.460276 3.793402 5.827573 2.487626 6.515083 6.452662 4.779330 5.420918 5.161528 5.019947 3.126418 3.547018 3.758189 3.426174 3.880877 2.458911 0.962221 0.000000 4.856177 3.950040 5.296808 6.019264 4.574636 3.830111 4.740720 4.369307 6.032066 4.151312 5.109184 4.451036 2.990964 3.011415 5.954662 2.166120 5.091718 5.126540 3.612964 4.114798 3.642424 3.622670 1.642159 2.156072 2.193723 3.334474 3.377324 2.441016 1.001196 1.580106 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2353,-1.5007,-.07;.7205,-.6592,-1.1061;.2017,-2.3704,.3433;2.3594,-2.1568,-.4868;1.5882,-.649,1.1189;.8334,-.0379,1.4625;2.427,-.0886,.9782;-3.5056,-.011,2.2334;-2.9027,-3.0737,.037;-2.3141,-1.0717,-1.6098;3.5222,.9487,.6197;3.0775,1.4478,-.114;-.2234,.9309,1.9175;-1.1434,.6075,1.873;4.3594,.6181,.2797;-.2031,1.756,1.3896;-2.4596,-2.2194,.034;-1.5045,-2.3969,.1518;-2.875,.061,1.5101;-2.856,-.8109,1.0592;-1.9263,-.354,-2.1335;-.973,-.4777,-2.016;-2.5718,1.9165,-.7063;-2.9008,1.4402,.0725;-2.3863,1.1986,-1.3519;1.9144,1.9527,-1.2519;1.5209,1.1145,-1.5331;1.1721,2.4466,-.8528;-.3199,3.0197,.0878;-.4133,3.9619,.2591;-1.1899,2.7008,-.2914; 0.5331759 0.4188637 0.3186153 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.79D-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= 734 733 733 733 734 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00269121871 -1013.04520260274 -0.042511384029 -1013.04541374860 -0.000211145863 -1013.04569768646 -0.000283937859 -1013.04571597441 -0.000018287948 -1013.04571728910 -0.000001314695 -1013.04571738940 -0.000000100301 -1013.04571740322 -0.000000013818 -1013.04571740335 -0.000000000134 -1013.04571740346 -0.000000000101 -1013.04571740 10 1.009730652259e+03 -4.590068645090e+03 1.473251231060e+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. PT3192.500S Thu Sep 29 23:06:36 2022 -24.66133 -24.65816 -24.64196 -19.17154 -19.17090 -19.16558 -19.14689 -19.14523 -19.14059 -19.12744 -19.12732 -19.12423 -6.86633 -1.21080 -1.17080 -1.16318 -1.07331 -1.06240 -1.04980 -1.03922 -1.03501 -1.02393 -1.01948 -1.01218 -1.00526 -0.60510 -0.59346 -0.58617 -0.57396 -0.56340 -0.55955 -0.55234 -0.54640 -0.53775 -0.53311 -0.52709 -0.51519 -0.50161 -0.46575 -0.45459 -0.44393 -0.43237 -0.42954 -0.42721 -0.42154 -0.41290 -0.40853 -0.40458 -0.39338 -0.39139 -0.38125 -0.37947 -0.37407 -0.36447 -0.35897 -0.34587 -0.34445 -0.34088 -0.32800 -0.32462 -0.31839 -0.02465 -0.00099 0.01211 0.02116 0.03716 0.04820 0.05894 0.06963 0.08159 0.08930 0.09289 0.09859 0.10450 0.11035 0.12292 0.12552 0.13387 0.14125 0.14330 0.14968 0.15491 0.16341 0.16637 0.17112 0.17926 0.18012 0.18591 0.19236 0.19682 0.20030 0.20398 0.20663 0.21788 0.21860 0.22300 0.22631 0.22957 0.23657 0.23966 0.24209 0.24746 0.25273 0.25757 0.26093 0.26150 0.26937 0.27768 0.27999 0.28506 0.28714 0.29261 0.29582 0.30001 0.30316 0.31506 0.31569 0.33105 0.33327 0.34352 0.35626 0.36181 0.36864 0.37549 0.38824 0.40323 0.41002 0.42236 0.42422 0.42836 0.43218 0.44180 0.45149 0.46502 0.47734 0.48786 0.49111 0.49707 0.50644 0.50938 0.51254 0.52077 0.52263 0.53147 0.53361 0.54086 0.55087 0.55367 0.56496 0.57316 0.57888 0.58770 0.59662 0.60598 0.60754 0.61246 0.62154 0.63037 0.64095 0.64881 0.65386 0.66498 0.66822 0.68244 0.69201 0.69335 0.71021 0.71113 0.72521 0.73900 0.74962 0.75460 0.76763 0.78872 0.79632 0.80053 0.81330 0.81532 0.82125 0.82840 0.83437 0.83982 0.84609 0.85551 0.86512 0.87659 0.88374 0.89062 0.89399 0.90709 0.91654 0.92150 0.92692 0.93306 0.93631 0.95241 0.95524 0.96231 0.96585 0.98095 0.98451 0.98749 0.99985 1.00361 1.00729 1.01701 1.02078 1.02755 1.03258 1.03719 1.04118 1.05556 1.05614 1.07225 1.07455 1.07915 1.08491 1.09531 1.09850 1.10748 1.11635 1.12712 1.13112 1.13584 1.14220 1.14692 1.15449 1.15966 1.17001 1.17846 1.18715 1.19481 1.20560 1.20931 1.21889 1.22180 1.23103 1.25350 1.26060 1.26552 1.27142 1.27432 1.28410 1.29104 1.29727 1.30616 1.30965 1.32007 1.33223 1.34182 1.34582 1.36123 1.37168 1.37732 1.38352 1.38894 1.39310 1.40246 1.40750 1.41239 1.42040 1.42937 1.43966 1.44239 1.46124 1.46339 1.46939 1.47879 1.48414 1.49945 1.50330 1.50775 1.52140 1.52435 1.53695 1.54592 1.55831 1.57330 1.57803 1.59021 1.60121 1.61275 1.62205 1.63786 1.64163 1.65328 1.66090 1.67121 1.67234 1.68724 1.70312 1.73033 1.73405 1.76512 1.78256 1.79409 1.80889 1.81794 1.85147 1.86157 1.86761 1.87699 1.91958 1.92484 1.94294 1.97040 1.98405 1.99186 2.01680 2.03114 2.05443 2.05986 2.09628 2.10753 2.12597 2.14113 2.16517 2.18168 2.18709 2.20351 2.22636 2.23723 2.24575 2.26576 2.29528 2.31908 2.33709 2.36142 2.48327 2.53363 2.60164 2.63232 2.64586 2.67025 2.69307 2.72078 2.72654 2.74238 2.76106 2.76465 2.77492 2.78412 2.80943 2.81059 2.83294 2.84713 2.85351 2.88824 2.89900 2.96744 2.97807 2.99366 3.00258 3.04635 3.10202 3.11178 3.13973 3.15526 3.16224 3.18703 3.20281 3.21198 3.22722 3.24464 3.25277 3.27888 3.29453 3.31163 3.31775 3.32029 3.33168 3.34045 3.35240 3.35869 3.37227 3.37421 3.39014 3.39802 3.41315 3.41718 3.42403 3.43406 3.44595 3.45128 3.45878 3.46692 3.47991 3.48330 3.49379 3.50201 3.51284 3.52610 3.53400 3.54300 3.55988 3.57802 3.59258 3.59920 3.62733 3.66125 3.70326 3.74867 3.78901 3.79966 3.81367 3.83087 3.90458 3.92423 3.94973 3.95455 3.98637 4.01114 4.02113 4.02757 4.07039 4.08843 4.09560 4.11367 4.11918 4.13457 4.14609 4.17419 4.19200 4.19622 4.20562 4.21759 4.25449 4.25700 4.27677 4.31008 4.32442 4.32895 4.34499 4.35428 4.36977 4.37111 4.38644 4.41705 4.60736 4.61418 4.62127 4.63029 4.64879 4.68169 4.68454 4.68573 4.69083 4.70037 4.71012 4.71895 4.73534 4.75063 4.75698 4.77266 4.78424 4.79442 4.81560 4.82537 4.83403 4.84093 4.84665 4.86238 4.87266 4.88157 4.91930 4.95877 4.97754 4.98479 5.00285 5.01878 5.04988 5.06015 5.06556 5.07932 5.08480 5.09555 5.10294 5.12751 5.13327 5.14710 5.15604 5.16725 5.17437 5.19116 5.20679 5.20949 5.21475 5.22180 5.24333 5.25735 5.26269 5.26629 5.27744 5.28463 5.28892 5.29792 5.30417 5.30845 5.31947 5.32614 5.34591 5.35960 5.37353 5.38097 5.38945 5.39658 5.40778 5.42416 5.43172 5.43954 5.45196 5.46073 5.46510 5.46900 5.48581 5.49530 5.52452 5.53226 5.54285 5.55692 5.57117 5.57212 5.57879 5.58955 5.59656 5.59956 5.60701 5.61105 5.62144 5.63711 5.66072 5.68231 5.70742 5.71940 5.72413 5.73602 5.74919 5.75163 5.77041 5.78179 5.81648 5.82435 5.82813 5.86237 5.87486 5.89375 5.92486 6.09864 6.39565 6.47468 6.48242 6.52954 6.54224 6.61204 6.64182 6.65129 6.65463 6.66556 6.67816 6.70751 6.74145 6.76195 6.76917 6.80979 6.86742 6.90286 6.90572 6.91680 6.93695 6.95494 6.96067 6.97527 6.98488 7.00277 7.00534 7.01270 7.02274 7.02944 7.04331 7.06697 7.07279 7.08049 7.10493 7.11081 7.14321 7.15946 7.18454 7.24283 7.32915 7.37371 7.43236 7.45179 7.48675 7.66841 8.02413 8.05355 14.33059 14.34482 14.36301 14.37239 14.38114 14.38571 14.38755 14.39025 14.39780 14.40411 14.41207 14.41554 14.42093 14.42383 14.42947 14.43479 14.43868 14.44364 14.45695 14.45890 14.46408 14.47167 14.48108 14.48626 14.49686 14.51143 14.59528 14.63992 14.65140 14.65601 14.67031 14.67452 14.67753 14.68394 14.69424 14.78129 14.94510 15.01972 15.02623 15.03129 15.03414 15.05314 15.08211 15.08775 15.10241 16.00655 19.34623 19.35129 19.36250 19.36926 19.37810 19.38807 19.43681 19.44224 19.45548 19.47795 19.51915 19.58547 19.59802 19.63419 19.64825 49.98053 50.00551 50.01337 50.02778 50.03415 50.05433 50.07294 50.08535 50.10844 66.99001 67.06196 67.09017 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 1.037867 -0.448169 -0.402300 -0.309807 -1.020924 0.644519 0.533313 0.272069 0.276808 0.284770 -0.691664 0.448693 -0.750588 0.379240 0.227847 0.376437 -0.649916 0.372807 -0.669191 0.393558 -0.597431 0.310484 -0.689867 0.295662 0.385240 -0.664942 0.288215 0.382469 -0.783029 0.258236 0.509594 -0.00000 -3.4897 0.0407 2.9591 4.5756 -68.2580 -74.0495 -88.2343 12.7338 -11.0609 1.6891 8.5892 2.7978 -11.3870 12.7338 -11.0609 1.6891 5.5006 17.4177 14.4689 -48.7031 -37.9861 39.5489 -14.4968 -10.7598 12.0506 -5.2925 -1661.4199 -1152.9521 -744.3700 137.1635 -158.8079 108.8667 48.4904 -92.4282 -6.8436 -596.8617 -447.3024 -387.2602 5.1301 -2.8530 -16.0549 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-005 LAMSABHI 29-Sep-2022 0 Single Point 9Agua-BF3 CONF15 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0457174 RMSD=2.770e-09 Dipole=0.0518852,1.7325198,-0.4861924 Quadrupole=5.8632132,7.7267532,-13.5899664,8.1986586,-1.4192375,-2.9334978 PG=C01 [X(B1F3H18O9)] 0 1.0733214712 -1.303410862 -0.8910615154 0 0.7045841315 -1.1863858889 0.4862338623 0 2.0505317842 -0.3218591267 -1.168793444 0 1.486031956 -2.5738536319 -1.1800731941 0 -0.1225847254 -0.9800263838 -1.7446852603 0 -0.5743446402 -0.0759087349 -1.5454477445 0 -0.8318637637 -1.7109414691 -1.7378356456 0 0.3733064989 4.1206585442 -0.5900699028 0 3.6225696421 2.2064063906 -0.0016224482 0 2.0400167344 1.2327330939 1.8993260399 0 -1.9953769022 -2.7005376222 -1.4711513153 0 -2.1451501128 -2.559511277 -0.5001445972 0 -1.3048628832 1.193875371 -1.2044002425 0 -0.7445799715 1.9478322975 -0.9386770068 0 -1.8266130753 -3.6382165269 -1.6054222012 0 -1.9364330737 1.0562358296 -0.4681412934 0 2.7119960146 1.9273081037 0.1368848212 0 2.5870641778 1.1063967048 -0.38088541 0 0.3253897404 3.2529281614 -0.1768181242 0 1.2460243212 2.9201040779 -0.1025045578 0 1.4073840861 0.7558711797 2.4580484375 0 1.2331468023 -0.0562649154 1.9600490391 0 -0.8950554259 2.2631296469 2.2682276389 0 -0.5687367709 2.8324143007 1.5533092665 0 -0.1111001088 1.7178940037 2.5021905713 0 -1.9999830044 -1.956829236 1.0867494313 0 -1.0433764107 -1.8442277989 1.1798353865 0 -2.3610774158 -1.0553301096 1.1924448642 0 -2.734505321 0.7604033372 1.1383590507 0 -3.6269262639 1.0463015837 1.356801303 0 -2.1042229725 1.3237193673 1.6748411104