Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization acidity/ CONF1 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.233,-1.6111,.0578;-2.4677,-.9189,.1109;-.4642,-1.2272,1.185;-1.4826,-2.9748,.0824;-.4741,-1.2255,-1.1355;-.7979,-1.6997,-1.9035;2.1772,1.7834,1.4295;.1281,1.7171,.3137;2.7228,-.4415,-1.5062;-.0657,1.5161,-1.413;-.9804,1.8413,-1.5359;2.9085,1.3576,-1.5343;3.0679,1.5029,-.5782;-.1632,.5442,-1.4101;2.0025,1.6562,-1.6768;.1342,1.665,1.2977;.0626,.7157,1.4601;3.0841,1.5099,1.2367;3.0696,.5454,1.3972;2.5236,-1.3831,-1.3197;1.5585,-1.4315,-1.3012;-2.6505,1.9699,1.4341;-2.812,1.0214,1.4452;-1.6797,2.0299,1.517;-2.8026,1.9652,-1.3393;-2.8277,2.1503,-.3781;-2.989,1.0225,-1.3727;2.7376,-1.2676,1.4017;2.7856,-1.4129,.4308;1.8109,-1.4239,1.602; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229298/Gau-14372.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229298/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #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 acidity/ CONF1 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 11 19 19 19 16 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 5 7 7 8 8 9 9 10 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 14 21 16 18 10 16 12 20 11 14 15 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4165 1.4173 1.3865 1.4658 0.9589 1.8177 2.0498 2.0506 0.9667 1.7491 0.9853 1.8088 0.9804 0.9786 0.9768 2.0897 1.837 0.9801 0.9645 1.815 0.9658 1.8632 0.9779 1.8432 0.9665 1.7703 0.9622 0.9762 1.8297 0.9792 0.9615 0.9829 0.9609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 6 6 14 16 8 8 8 11 11 14 10 9 9 13 10 7 7 7 8 8 17 7 7 13 9 9 21 23 23 24 16 11 11 26 22 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 7 10 10 10 10 10 10 11 12 12 12 15 16 16 16 16 16 16 18 18 18 20 20 20 22 22 22 24 25 25 25 26 28 28 28 3 4 5 4 5 5 6 14 21 14 21 21 18 11 14 15 14 15 15 25 13 15 15 12 8 17 24 17 24 24 13 19 19 21 29 29 24 26 26 22 26 27 27 25 29 30 30 108.0971 108.8446 110.6843 110.4857 107.1795 111.4908 110.3121 117.8809 123.5569 114.7241 102.7336 85.1807 154.8967 100.9146 97.0296 90.418 103.7503 152.5045 99.549 159.4303 98.5733 102.3411 104.5367 152.9048 93.8611 96.8789 161.997 102.6734 95.8064 95.7684 101.0722 103.4412 99.2152 104.7501 100.0348 97.3524 103.0902 95.3018 100.0459 161.1104 98.2332 97.032 102.3839 162.0068 97.7091 109.5223 103.2329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 10 12 12 5 18 5 20 10 12 12 5 18 5 20 8 9 13 14 19 21 29 8 9 13 14 19 21 29 16 20 18 10 28 20 28 16 20 18 10 28 20 28 1 2 1 7 9 7 1 1 2 1 7 9 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 168.8114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.4233 167.9121 175.6051 169.947 171.1246 169.1166 181.9924 188.3062 178.4494 188.9596 188.9648 182.9322 190.0617 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 21 21 21 1 1 6 6 14 14 18 18 18 16 16 11 11 11 14 14 14 15 15 15 9 9 15 15 13 13 15 15 8 14 15 8 11 14 10 10 9 13 7 8 17 7 7 13 13 9 9 21 21 23 26 23 24 11 27 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 12 12 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 25 25 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 16 16 16 18 18 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 11 11 11 15 15 15 25 25 15 15 24 24 24 28 28 28 28 28 28 28 28 24 24 26 26 26 26 6 14 21 6 14 21 6 14 21 8 11 15 8 11 15 8 11 15 9 29 9 29 9 29 8 17 24 13 19 7 17 24 7 17 24 7 17 24 7 19 7 19 21 29 21 29 25 25 25 12 12 12 26 27 10 10 22 22 22 29 30 29 30 19 30 19 30 16 16 25 25 22 22 -80.4665 53.9907 157.6924 161.8711 -63.6718 40.03 40.8461 175.3032 -80.995 36.6795 -64.8489 127.5162 168.2526 66.7241 -100.9108 -89.0347 169.4368 1.8019 -120.8895 -19.8227 111.4596 -147.4736 -2.2303 98.8365 -55.5777 47.6975 -177.973 53.5582 -48.8306 -156.7454 105.3736 9.207 98.6381 0.7571 -95.4095 -1.1085 -98.9894 164.8439 -100.2081 4.4949 2.8953 107.5983 97.8407 -0.4796 -8.0914 -106.4117 -58.4019 41.706 -171.1447 60.9847 176.0818 -36.2153 60.6227 -43.0387 35.875 -66.5041 177.4006 55.2659 -48.1442 106.0286 0.6356 4.3192 -101.0737 2.3016 112.424 -103.1012 7.0212 39.7151 -58.1902 -32.7959 71.5302 -64.2178 34.8972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1063.0621315328 30 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= 388 RedAO= T EigKep= 2.10D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 25 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00257 0.00365 0.00475 0.00540 0.00663 0.00757 0.00816 0.00897 0.00984 0.01179 0.01250 0.01530 0.01608 0.01626 0.01994 0.02223 0.02392 0.02966 0.03269 0.03515 0.03691 0.03865 0.04040 0.04238 0.04645 0.04783 0.05085 0.05216 0.05344 0.05500 0.05862 0.05919 0.05990 0.06132 0.06396 0.06521 0.06769 0.06872 0.07112 0.07379 0.07480 0.07551 0.07741 0.07913 0.08497 0.08754 0.09000 0.09560 0.09659 0.10134 0.10566 0.10753 0.11628 0.12619 0.13232 0.14357 0.16513 0.18273 0.24773 0.25558 0.28051 0.29846 0.36956 0.40904 0.42293 0.43162 0.47825 0.47850 0.48536 0.49426 0.49846 0.50755 0.51155 0.51403 0.52016 0.52552 0.54209 0.54854 0.54990 0.55452 0.55752 0.60299 0.78606 -7.18289548e-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 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.71710 2.70544 2.63076 2.76560 1.81671 3.44374 3.65825 3.76134 1.83702 3.43776 1.85743 3.49105 1.85430 1.84911 1.85148 3.75591 3.57813 1.85390 1.83327 3.51306 1.83581 3.61573 1.85147 3.54296 1.83714 3.43722 1.82908 1.84645 3.61234 1.84917 1.82860 1.85787 1.82668 1.86927 1.90471 1.92444 1.93377 1.87829 1.95157 1.91716 1.97833 2.15462 2.06638 1.82866 1.49528 2.70718 1.76056 1.71652 1.56866 1.80266 2.66193 1.74553 2.69758 1.73156 1.79009 1.82487 2.68516 1.64984 1.68185 2.83559 1.78523 1.69462 1.63957 1.76380 1.80004 1.76066 1.82058 1.77072 1.68479 1.79099 1.58472 1.76816 2.74458 1.75730 1.65364 1.76657 2.69033 1.70925 1.89312 1.79433 2.92135 2.95253 2.90787 3.03554 2.95015 3.00775 2.92297 3.15770 3.29333 3.10454 3.29971 3.31517 3.17652 3.32915 -1.46673 0.88857 2.64719 2.78323 -1.14465 0.61397 0.65573 3.01103 -1.51354 0.60234 -1.17050 2.17960 2.86634 1.09350 -1.83958 -1.57359 2.93675 0.00367 -2.01197 -0.22366 2.02769 -2.46718 -0.02772 1.76059 -0.91540 0.88092 3.07352 0.88759 -0.92873 -2.76880 1.81919 0.17223 1.69315 -0.00205 -1.64901 -0.05572 -1.75093 2.88530 -1.76801 0.05793 0.03445 1.86040 1.71311 0.01243 -0.13667 -1.83735 -1.06244 0.70695 -3.00636 1.14498 3.13235 -0.57344 1.22045 -0.56633 0.57481 -1.22530 -3.01102 0.98309 -0.81313 1.88892 0.06100 0.11239 -1.71553 0.03496 1.93540 -1.79526 0.10517 0.59718 -1.03296 -0.45667 1.34163 -1.24381 0.45057 -0.00003 -0.00002 0.00003 0.00004 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 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 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -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 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00011 -0.00045 0.00032 0.00017 -0.00031 0.00001 -0.00014 0.00014 -0.00010 -0.00001 0.00002 -0.00001 -0.00017 -0.00011 -0.00006 -0.00026 0.00000 0.00016 0.00038 0.00027 0.00012 -0.00023 -0.00019 0.00010 0.00001 -0.00004 -0.00014 -0.00001 -0.00006 -0.00016 0.00004 -0.00001 -0.00011 -0.00001 0.00029 -0.00020 0.00004 0.00034 -0.00015 -0.00008 0.00021 -0.00027 -0.00001 0.00027 -0.00027 0.00001 -0.00013 0.00014 -0.00016 -0.00020 -0.00115 0.00027 0.00028 -0.00000 0.00011 0.00007 -0.00002 0.00010 0.00006 -0.00009 0.00002 -0.00002 -0.00008 -0.00000 0.00006 0.00013 0.00026 0.00009 0.00032 0.00015 -0.00016 -0.00011 0.00080 0.00088 -0.00010 0.00078 0.00036 0.00039 -0.00069 -0.00085 0.00109 0.00014 0.00013 -0.00007 -0.00009 -0.00021 -0.00023 0.00012 0.00002 0.00003 -0.00007 -0.00011 -0.00012 -0.00006 -0.00004 -0.00020 -0.00048 -0.00007 -0.00001 0.00007 0.00004 0.00001 -0.00006 -0.00006 0.00022 0.00000 -0.00003 0.00001 -0.00008 0.00003 0.00001 -0.00001 -0.00008 0.00001 0.00002 0.00001 -0.00017 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0.00010 0.00001 -0.00024 -0.00017 0.00018 0.00012 0.00008 -0.00000 0.00009 0.00005 -0.00003 0.00013 0.00008 0.00000 0.00009 0.00041 -0.00015 0.00015 0.00047 -0.00010 -0.00003 0.00029 -0.00028 0.00005 0.00030 -0.00017 0.00007 -0.00005 0.00020 -0.00000 -0.00004 -0.00126 0.00014 0.00009 -0.00010 0.00007 0.00007 -0.00006 0.00011 0.00011 -0.00018 -0.00001 -0.00001 -0.00013 -0.00004 -0.00002 0.00008 0.00026 0.00004 0.00027 0.00005 -0.00011 -0.00017 0.00099 0.00094 -0.00018 0.00095 0.00019 0.00024 -0.00080 -0.00093 0.00139 0.00017 0.00016 0.00006 0.00007 -0.00009 -0.00008 0.00009 -0.00010 0.00002 -0.00016 -0.00013 -0.00015 0.00014 0.00017 -0.00029 -0.00059 2.71699 2.70536 2.63076 2.76572 1.81670 3.44394 3.65817 3.76107 1.83703 3.43756 1.85746 3.49093 1.85430 1.84913 1.85148 3.75600 3.57813 1.85392 1.83328 3.51302 1.83581 3.61531 1.85149 3.54276 1.83714 3.43723 1.82907 1.84648 3.61257 1.84916 1.82861 1.85787 1.82669 1.86934 1.90476 1.92439 1.93378 1.87825 1.95154 1.91728 1.97829 2.15477 2.06629 1.82857 1.49518 2.70698 1.76024 1.71656 1.56841 1.80267 2.66210 1.74566 2.69779 1.73166 1.79021 1.82483 2.68500 1.64988 1.68167 2.83540 1.78521 1.69499 1.63956 1.76391 1.80013 1.76066 1.82060 1.77094 1.68497 1.79102 1.58484 1.76769 2.74492 1.75740 1.65332 1.76657 2.69020 1.70929 1.89295 1.79432 2.92123 2.95259 2.90761 3.03555 2.95027 3.00756 2.92286 3.15783 3.29355 3.10463 3.29972 3.31494 3.17635 3.32932 -1.46661 0.88865 2.64719 2.78333 -1.14460 0.61394 0.65585 3.01111 -1.51354 0.60243 -1.17009 2.17945 2.86649 1.09397 -1.83968 -1.57363 2.93704 0.00340 -2.01192 -0.22337 2.02752 -2.46711 -0.02777 1.76079 -0.91540 0.88088 3.07227 0.88773 -0.92864 -2.76890 1.81926 0.17230 1.69309 -0.00194 -1.64890 -0.05590 -1.75093 2.88529 -1.76815 0.05790 0.03444 1.86048 1.71337 0.01247 -0.13640 -1.83730 -1.06255 0.70678 -3.00537 1.14591 3.13217 -0.57249 1.22063 -0.56609 0.57401 -1.22624 -3.00963 0.98326 -0.81297 1.88898 0.06108 0.11230 -1.71560 0.03505 1.93530 -1.79524 0.10501 0.59705 -1.03311 -0.45653 1.34180 -1.24409 0.44998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.000808 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.369155e-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 R33 1 1 1 1 5 5 5 7 7 8 8 9 9 10 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 14 21 16 18 10 16 12 20 11 14 15 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4378 1.4317 1.3921 1.4635 0.9614 1.8223 1.9359 1.9904 0.9721 1.8192 0.9829 1.8474 0.9813 0.9785 0.9798 1.9875 1.8935 0.981 0.9701 1.859 0.9715 1.9134 0.9798 1.8749 0.9722 1.8189 0.9679 0.9771 1.9116 0.9785 0.9677 0.9831 0.9666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 6 6 14 16 8 8 8 11 11 14 10 9 9 13 10 7 7 7 8 8 17 7 7 13 9 9 21 23 23 24 16 11 11 26 22 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 7 10 10 10 10 10 10 11 12 12 12 15 16 16 16 16 16 16 18 18 18 20 20 20 22 22 22 24 25 25 25 26 28 28 28 3 4 5 4 5 5 6 14 21 14 21 21 18 11 14 15 14 15 15 25 13 15 15 12 8 17 24 17 24 24 13 19 19 21 29 29 24 26 26 22 26 27 27 25 29 30 30 107.1012 109.1319 110.2626 110.7969 107.6181 111.817 109.8453 113.3499 123.4505 118.3948 104.7747 85.6735 155.1101 100.8724 98.3496 89.8778 103.2851 152.5174 100.0113 154.5599 99.2109 102.5646 104.5574 153.8481 94.5286 96.3628 162.4675 102.2861 97.0948 93.9405 101.0581 103.1346 100.8782 104.3115 101.4545 96.5314 102.616 90.798 101.3079 157.2527 100.6859 94.7465 101.217 154.1446 97.9328 108.4678 102.8075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 12 12 5 18 5 20 10 12 12 5 18 5 8 9 13 14 19 21 29 8 9 13 14 19 21 16 20 18 10 28 20 28 16 20 18 10 28 20 1 2 1 7 9 7 1 1 2 1 7 9 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.3809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.1677 166.6089 173.9239 169.0313 172.3315 167.4738 180.9227 188.6937 177.8769 189.0596 189.9455 182.001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 21 21 21 1 1 6 6 14 14 18 18 18 16 16 11 11 11 14 14 14 15 15 15 9 9 15 15 13 13 15 15 8 14 15 8 11 14 10 10 9 13 7 8 17 7 7 13 13 9 9 21 21 23 26 23 24 11 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 12 12 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 25 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 16 16 16 18 18 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 11 11 11 15 15 15 25 25 15 15 24 24 24 28 28 28 28 28 28 28 28 24 24 26 26 26 6 14 21 6 14 21 6 14 21 8 11 15 8 11 15 8 11 15 9 29 9 29 9 29 8 17 24 13 19 7 17 24 7 17 24 7 17 24 7 19 7 19 21 29 21 29 25 25 25 12 12 12 26 27 10 10 22 22 22 29 30 29 30 19 30 19 30 16 16 25 25 22 -84.0374 50.9115 151.6728 159.4676 -65.5836 35.1778 37.5704 172.5192 -86.7194 34.5114 -67.0648 124.882 164.2292 62.653 -105.4002 -90.1603 168.2635 0.2103 -115.2777 -12.815 116.1783 -141.3591 -1.5882 100.8744 -52.4484 50.4731 176.1 50.855 -53.2123 -158.6403 104.2317 9.8678 97.0106 -0.1174 -94.4813 -3.1927 -100.3207 165.3154 -101.2997 3.3192 1.974 106.593 98.1542 0.7123 -7.8305 -105.2724 -60.8732 40.505 -172.2519 65.6024 179.4707 -32.8555 69.9265 -32.4484 32.9343 -70.2048 -172.5189 56.3268 -46.5889 108.2269 3.4953 6.4392 -98.2924 2.0032 110.8901 -102.861 6.0259 34.2159 -59.1843 -26.1652 76.8699 -71.2648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0336426718 0 0 0 0 0 0 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;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.233,-1.6111,.0578;-2.4677,-.9189,.1109;-.4642,-1.2272,1.185;-1.4826,-2.9748,.0824;-.4741,-1.2255,-1.1355;-.7979,-1.6997,-1.9035;2.1772,1.7834,1.4295;.1281,1.7171,.3137;2.7228,-.4415,-1.5062;-.0657,1.5161,-1.413;-.9804,1.8413,-1.5359;2.9085,1.3576,-1.5343;3.0679,1.5029,-.5782;-.1632,.5442,-1.41;2.0025,1.6562,-1.6768;.1342,1.665,1.2977;.0627,.7157,1.4601;3.0841,1.5099,1.2367;3.0696,.5454,1.3972;2.5236,-1.3831,-1.3197;1.5585,-1.4315,-1.3012;-2.6505,1.9699,1.4341;-2.812,1.0214,1.4452;-1.6797,2.0299,1.517;-2.8026,1.9652,-1.3393;-2.8277,2.1503,-.3781;-2.989,1.0225,-1.3727;2.7376,-1.2676,1.4017;2.7856,-1.4129,.4308;1.8109,-1.4239,1.602; 0.000000 1.416523 0.000000 1.417337 2.294052 0.000000 1.386545 2.279877 2.303668 0.000000 1.465844 2.371092 2.320528 2.358049 0.000000 2.010997 2.730535 3.142217 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0.000000 3.190817 2.125893 4.007759 4.184761 3.219449 3.408641 5.763247 3.523138 5.724624 2.930172 2.196543 5.761900 5.974098 2.774119 4.903438 4.043383 3.984920 6.456560 6.482278 5.802550 4.931544 2.916501 2.634393 3.266174 0.967655 1.504088 0.000000 4.029351 5.188061 2.982201 4.580152 4.005720 4.772431 3.121739 4.110610 3.084082 4.848985 5.653990 4.011875 3.498160 4.413286 4.359832 3.914042 3.302335 2.833765 1.874853 2.775840 2.976790 6.226333 5.858713 5.504635 6.878504 6.758841 6.497056 0.000000 3.892603 5.134339 3.148260 4.448449 3.538640 4.215670 3.433739 4.129303 2.231623 4.488526 5.345063 3.474724 3.175155 3.979235 3.868570 4.165955 3.599252 3.076241 2.233924 1.818899 2.157727 6.451797 6.063080 5.765731 6.685955 6.705824 6.288148 0.983140 0.000000 3.220407 4.355837 2.087392 3.753981 3.467420 4.262093 3.229462 3.766188 3.416386 4.579706 5.274132 4.359864 3.899627 4.064997 4.505653 3.505063 2.725956 3.230080 2.365932 3.028420 2.911377 5.512258 5.058482 4.872307 6.286968 6.128463 5.836109 0.966638 1.523907 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1124,1.6168,-.03;-2.3443,.8774,-.0836;-.3145,1.1864,-1.138;-1.3925,2.9774,-.1216;-.3801,1.2936,1.1952;-.706,1.8321,1.9219;1.9784,-1.7783,-1.5185;.0089,-1.6936,-.3564;2.6861,.3574,1.5255;-.1353,-1.4759,1.4439;-1.0644,-1.7468,1.5888;2.7544,-1.4884,1.4923;2.9074,-1.6227,.5326;-.18,-.4974,1.4658;1.8264,-1.7364,1.6283;.0034,-1.6114,-1.3359;-.0354,-.649,-1.4623;2.9041,-1.5529,-1.3251;2.9333,-.585,-1.4739;2.5175,1.3083,1.3513;1.5482,1.3824,1.3408;-2.8325,-1.6768,-1.4659;-2.8598,-.7142,-1.369;-1.8785,-1.8526,-1.5828;-2.9391,-1.6179,1.3561;-3.0258,-1.8992,.4229;-2.9423,-.6547,1.2634;2.6532,1.2681,-1.4209;2.7509,1.3924,-.4506;1.7129,1.4399,-1.5653; 0.5510771 0.3880318 0.3239981 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 2.12D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 -1.28048809e+00 7.94079600e-02 4.81497150e-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 5 9 9 9 8 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 0.002255171 0.000114586 -0.002493454 -0.006999029 0.008246865 0.000126668 0.006313754 0.005179183 0.006242943 -0.000786524 -0.008584012 -0.000658951 0.005159214 0.002819118 -0.002460547 -0.001259782 -0.001615285 -0.001169131 -0.004334251 0.001065648 0.001512898 0.000512002 0.000043909 -0.001131472 0.000285584 0.001684870 -0.001694203 0.003951087 0.002768923 -0.000259467 -0.000794393 0.000610895 -0.001349015 0.002627169 -0.001857649 -0.001877969 0.000756647 0.001576138 0.001906861 -0.001277795 -0.004366515 -0.000085163 -0.004801565 0.001740160 -0.000727376 0.001259580 0.003086940 0.001272719 -0.000862179 -0.005290174 0.000888606 0.003447731 0.001474376 -0.001612488 -0.000135543 -0.002388144 0.001712080 0.003055109 -0.002018105 0.000402483 -0.005640227 -0.000150287 -0.000277871 -0.002121080 0.003248687 -0.000924060 -0.000814053 -0.005235130 0.000038212 0.003155190 0.000205115 0.001377946 0.000843983 0.002662459 -0.002310638 -0.001130180 0.000758264 0.002361842 -0.001180152 -0.004578215 0.000137067 0.003833359 0.001735373 0.001634231 -0.000035513 -0.001435667 -0.001753135 -0.005283312 -0.001502325 0.001170380 0.008584012 0.002881810 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.50281818647 -1012.50281857268 -0.000000386217 -1012.50281856583 0.000000006854 -1012.50281858170 -0.000000015873 -1012.50281858177 -0.000000000070 -1012.50281858179 -0.000000000013 -1012.50281858 6 1.009389449755e+03 -4.566424934174e+03 1.469625338441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT19518.400S Tue Aug 1 18:33:10 2023 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 B F F F O 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 1.006143 -0.459517 -0.501700 -0.372873 -0.888999 0.279610 0.339577 0.401960 0.397583 -0.873405 0.444907 -0.718039 0.398772 0.385987 0.331776 -0.719821 0.280486 -0.726003 0.383745 -0.736475 0.350455 -0.639161 0.270249 0.381199 -0.624391 0.365183 0.261967 -0.657329 0.371675 0.266438 -1.00000 -24.54653 -24.53899 -24.52980 -19.02952 -19.02522 -19.02463 -19.02384 -19.02060 -19.00323 -19.00005 -18.99912 -18.99904 -6.75333 -1.09311 -1.05281 -1.04582 -0.92814 -0.91817 -0.91520 -0.90915 -0.90195 -0.90016 -0.89005 -0.88721 -0.87605 -0.47729 -0.44182 -0.43411 -0.42967 -0.42623 -0.41903 -0.41429 -0.41191 -0.40726 -0.40337 -0.39480 -0.39148 -0.33946 -0.32694 -0.31884 -0.31276 -0.31024 -0.30433 -0.29980 -0.29166 -0.29113 -0.28323 -0.28036 -0.27285 -0.26740 -0.26271 -0.25172 -0.22789 -0.22422 -0.22130 -0.21886 -0.21084 -0.20554 -0.19904 -0.19674 -0.18855 0.08271 0.11240 0.12317 0.12629 0.16389 0.17253 0.17498 0.18161 0.18605 0.21602 0.21972 0.22298 0.22685 0.22810 0.23141 0.23433 0.24694 0.25233 0.26341 0.26414 0.27916 0.28073 0.28264 0.29506 0.29569 0.29836 0.30130 0.30502 0.31104 0.31430 0.32471 0.32719 0.33094 0.33534 0.33891 0.34543 0.34968 0.35117 0.35564 0.36028 0.36383 0.36682 0.37109 0.37542 0.38230 0.38767 0.39023 0.39419 0.39826 0.40675 0.41022 0.41514 0.41971 0.43221 0.45103 0.45827 0.46777 0.48432 0.49732 0.51438 0.52276 0.53664 0.55221 0.55487 0.56831 0.57746 0.58920 0.59572 0.60524 0.61267 0.61791 0.62378 0.62917 0.63752 0.64646 0.64970 0.65329 0.65911 0.67561 0.68370 0.68616 0.69795 0.70374 0.70957 0.72827 0.74759 0.75169 0.76049 0.76547 0.78591 0.78795 0.79181 0.82052 0.86884 1.02806 1.05233 1.06331 1.06847 1.07839 1.09139 1.09632 1.10105 1.10891 1.11135 1.12206 1.12901 1.13818 1.14284 1.15462 1.16144 1.16588 1.17662 1.17922 1.18538 1.18784 1.19501 1.21701 1.21846 1.23275 1.25151 1.26078 1.28411 1.32107 1.32795 1.36485 1.37019 1.37278 1.38416 1.40007 1.40305 1.42570 1.43509 1.44432 1.45561 1.46416 1.46969 1.47630 1.48554 1.49140 1.50430 1.50729 1.51454 1.51574 1.53333 1.53915 1.55468 1.56021 1.57203 1.57726 1.58955 1.59359 1.59776 1.61091 1.62235 1.62855 1.64002 1.65125 1.66733 1.67879 1.69303 1.70659 1.71600 1.73498 1.74047 1.77378 1.78248 1.80601 1.82989 1.83147 1.83919 1.86008 1.86629 1.88305 1.88981 1.89947 1.90898 1.92130 1.94717 2.12769 2.14723 2.16851 2.18326 2.19414 2.24041 2.26695 2.27890 2.28893 2.33059 2.34591 2.35706 2.36953 2.38954 2.41022 2.42162 2.43348 2.45558 2.47009 2.49663 2.50922 2.53210 2.55598 2.67468 2.72577 2.72780 2.75077 2.76161 2.78115 2.78959 2.79660 2.81976 2.84536 2.85957 2.86804 2.88495 2.90726 2.92185 2.95586 2.97379 3.16054 3.18778 3.20235 3.21380 3.22098 3.22192 3.23554 3.24130 3.24974 3.25442 3.25740 3.26456 3.26732 3.27785 3.28399 3.29268 3.30500 3.32157 3.33191 3.44718 3.45368 3.45847 3.46900 3.47044 3.47618 3.47969 3.49909 3.60937 3.77178 3.79298 3.80868 3.82971 3.83400 3.85376 3.88656 3.89188 3.91260 3.91426 3.92169 3.93166 3.94775 3.96290 3.98535 3.98910 4.00602 4.01241 4.02033 4.03096 4.04210 4.04530 4.05763 4.07497 4.07994 4.09457 4.19677 4.32924 4.34431 4.46384 4.75534 4.77072 5.13219 5.14090 5.14727 5.14937 5.15242 5.18013 5.19382 5.22112 5.29771 5.41706 5.46794 5.47358 5.51545 5.52700 5.53443 5.57372 5.58349 5.63301 5.67101 5.72739 5.75853 5.76478 5.78781 5.80007 5.80780 5.83089 5.90314 6.44040 6.45358 6.47778 6.51065 6.54345 6.56881 6.61866 6.72658 6.75742 14.65518 50.00320 50.01772 50.03061 50.03888 50.04512 50.04715 50.05348 50.05655 50.07458 66.94656 66.95295 66.96244 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 B F F F O 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 1.002296 -0.473808 -0.507043 -0.351766 -0.876903 0.289368 0.338273 0.393111 0.385461 -0.844005 0.426375 -0.709988 0.387092 0.369327 0.335868 -0.713670 0.281162 -0.717775 0.374079 -0.730813 0.355119 -0.627360 0.271602 0.364910 -0.606129 0.340005 0.266549 -0.649664 0.359954 0.268374 -1.00000 -1.33001588e+00 3.26650806e-01 5.28420486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3806 0.8303 1.3431 3.7312 -133.7696 -110.9111 -97.8044 -2.4392 -2.8468 3.5710 -19.6079 3.2506 16.3573 -2.4392 -2.8468 3.5710 -52.2489 -10.4645 1.1798 -2.9577 39.4268 1.5324 -26.0745 30.9807 9.3665 -4.7891 -2775.4742 -1470.1513 -870.7677 -77.1576 14.1945 15.9133 6.7731 -17.4533 15.9416 -823.0648 -702.3389 -417.6429 1.8761 -13.5229 -52.1100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5028186 8.04E-9 1.504E-5 -14.289923,2.2370804,12.0528427,2.75402,2.4965435,2.6245849 C01 [X(B1F3H17O9)] -1.3508076 -0.2618812 -0.5114765 -0.000042364 0.000048320 0.000053899 0.000030323 -0.000019094 -0.000000550 -0.000008011 -0.000001568 -0.000016208 -0.000000645 -0.000027920 -0.000003904 0.000021403 -0.000003620 -0.000025998 0.000002666 0.000000568 -0.000000705 0.000000619 0.000006153 0.000018314 0.000003031 -0.000002406 -0.000007487 0.000002232 0.000021450 -0.000001918 0.000023511 -0.000000520 -0.000034206 -0.000010743 -0.000022099 0.000022698 -0.000001010 -0.000017133 -0.000013550 0.000002746 0.000005478 0.000013762 -0.000006117 0.000009286 0.000006698 -0.000008474 0.000017741 0.000014716 -0.000016008 0.000017804 -0.000004215 0.000004437 -0.000007486 0.000003163 0.000000503 -0.000008926 -0.000025317 -0.000005631 -0.000008758 0.000003055 0.000001405 -0.000014888 0.000003746 -0.000011291 0.000001505 -0.000009022 -0.000017622 0.000000924 0.000017048 0.000001428 -0.000010793 -0.000000044 0.000017962 -0.000006993 -0.000012789 -0.000019867 0.000005133 -0.000007334 0.000013289 0.000013557 0.000001983 0.000007695 -0.000006973 0.000000856 0.000014857 -0.000001366 0.000002483 0.000004409 0.000005232 0.000001555 -0.000004731 0.000007392 -0.000000726 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1475,-1.4928,.0592;-2.3381,-.6887,.116;-.3165,-1.0925,1.1542;-1.4981,-2.8355,.1698;-.4119,-1.2228,-1.1769;-.7732,-1.7516,-1.8938;2.1335,1.7509,1.4767;.1503,1.7572,.335;2.6958,-.454,-1.5482;-.0239,1.5269,-1.4612;-.9388,1.8448,-1.6002;2.8618,1.3859,-1.5378;3.0316,1.5229,-.5813;-.1204,.5519,-1.4708;1.9469,1.6811,-1.6677;.1506,1.6867,1.3153;.0624,.7292,1.4537;3.0439,1.4747,1.277;3.0235,.5083,1.4371;2.4791,-1.3925,-1.361;1.5074,-1.4152,-1.3402;-2.6764,1.9035,1.4722;-2.7554,.9425,1.3871;-1.7133,2.0299,1.5777;-2.8152,1.8179,-1.3477;-2.8773,2.1141,-.4171;-2.8682,.8574,-1.2435;2.6454,-1.3278,1.4091;2.7264,-1.4682,.4394;1.699,-1.448,1.5647; Gaussian 16 GINC-CIBELES2-172 LAMSABHI Optimization acidity/ CONF1 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1475,-1.4928,.0592;-2.3381,-.6887,.116;-.3165,-1.0925,1.1542;-1.4981,-2.8355,.1698;-.4119,-1.2228,-1.1769;-.7732,-1.7516,-1.8938;2.1335,1.7509,1.4767;.1502,1.7572,.335;2.6958,-.454,-1.5482;-.0239,1.5269,-1.4612;-.9388,1.8448,-1.6002;2.8618,1.3859,-1.5378;3.0316,1.5229,-.5813;-.1204,.5519,-1.4708;1.9469,1.6811,-1.6677;.1507,1.6867,1.3153;.0624,.7292,1.4537;3.0439,1.4747,1.277;3.0235,.5083,1.4371;2.4791,-1.3925,-1.361;1.5074,-1.4152,-1.3402;-2.6764,1.9035,1.4722;-2.7554,.9425,1.3871;-1.7133,2.0299,1.5777;-2.8152,1.8179,-1.3477;-2.8773,2.1141,-.4171;-2.8682,.8574,-1.2435;2.6454,-1.3278,1.4091;2.7264,-1.4682,.4394;1.699,-1.448,1.5647; Optimization acidity/ CONF1 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 11 19 19 19 16 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 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 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 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/acidity/gas/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 5 5 5 7 7 8 8 9 9 10 10 10 11 12 12 13 16 16 18 19 20 20 22 22 22 25 25 28 28 2 3 4 5 6 14 21 16 18 10 16 12 20 11 14 15 25 13 15 18 17 24 19 28 21 29 23 24 26 26 27 29 30 1.4378 1.4317 1.3921 1.4635 0.9614 1.8223 1.9359 1.9904 0.9721 1.8192 0.9829 1.8474 0.9813 0.9785 0.9798 1.9875 1.8935 0.981 0.9701 1.859 0.9715 1.9134 0.9798 1.8749 0.9722 1.8189 0.9679 0.9771 1.9116 0.9785 0.9677 0.9831 0.9666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 2 2 2 3 3 4 1 1 1 6 6 14 16 8 8 8 11 11 14 10 9 9 13 10 7 7 7 8 8 17 7 7 13 9 9 21 23 23 24 16 11 11 26 22 19 19 29 1 1 1 1 1 1 5 5 5 5 5 5 7 10 10 10 10 10 10 11 12 12 12 15 16 16 16 16 16 16 18 18 18 20 20 20 22 22 22 24 25 25 25 26 28 28 28 3 4 5 4 5 5 6 14 21 14 21 21 18 11 14 15 14 15 15 25 13 15 15 12 8 17 24 17 24 24 13 19 19 21 29 29 24 26 26 22 26 27 27 25 29 30 30 107.1012 109.1319 110.2626 110.7969 107.6181 111.817 109.8453 113.3499 123.4505 118.3948 104.7747 85.6735 155.1101 100.8724 98.3496 89.8778 103.2851 152.5174 100.0113 154.5599 99.2109 102.5646 104.5574 153.8481 94.5286 96.3628 162.4675 102.2861 97.0948 93.9405 101.0581 103.1346 100.8782 104.3115 101.4545 96.5314 102.616 90.798 101.3079 157.2527 100.6859 94.7465 101.217 154.1446 97.9328 108.4678 102.8075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 10 12 12 5 18 5 20 10 12 12 5 18 5 20 8 9 13 14 19 21 29 8 9 13 14 19 21 29 16 20 18 10 28 20 28 16 20 18 10 28 20 28 1 2 1 7 9 7 1 1 2 1 7 9 7 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.3809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.1677 166.6089 173.9239 169.0313 172.3315 167.4738 180.9227 188.6937 177.8769 189.0596 189.9455 182.001 190.7462 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 21 21 21 1 1 6 6 14 14 18 18 18 16 16 11 11 11 14 14 14 15 15 15 9 9 15 15 13 13 15 15 8 14 15 8 11 14 10 10 9 13 7 8 17 7 7 13 13 9 9 21 21 23 26 23 24 11 27 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 12 12 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 25 25 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 16 16 16 18 18 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 11 11 11 15 15 15 25 25 15 15 24 24 24 28 28 28 28 28 28 28 28 24 24 26 26 26 26 6 14 21 6 14 21 6 14 21 8 11 15 8 11 15 8 11 15 9 29 9 29 9 29 8 17 24 13 19 7 17 24 7 17 24 7 17 24 7 19 7 19 21 29 21 29 25 25 25 12 12 12 26 27 10 10 22 22 22 29 30 29 30 19 30 19 30 16 16 25 25 22 22 -84.0374 50.9115 151.6728 159.4676 -65.5836 35.1778 37.5704 172.5192 -86.7194 34.5114 -67.0648 124.882 164.2292 62.653 -105.4002 -90.1603 168.2635 0.2103 -115.2777 -12.815 116.1783 -141.3591 -1.5882 100.8744 -52.4484 50.4731 176.1 50.855 -53.2123 -158.6403 104.2317 9.8678 97.0106 -0.1174 -94.4813 -3.1927 -100.3207 165.3154 -101.2997 3.3192 1.974 106.593 98.1542 0.7123 -7.8305 -105.2724 -60.8732 40.505 -172.2519 65.6024 179.4707 -32.8555 69.9265 -32.4484 32.9343 -70.2048 -172.5189 56.3268 -46.5889 108.2269 3.4953 6.4392 -98.2924 2.0032 110.8901 -102.861 6.0259 34.2159 -59.1843 -26.1652 76.8699 -71.2648 25.816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00074 0.00107 0.00112 0.00114 0.00140 0.00161 0.00238 0.00261 0.00322 0.00362 0.00414 0.00453 0.00469 0.00529 0.00616 0.00679 0.00714 0.00766 0.00791 0.00870 0.00960 0.01002 0.01096 0.01117 0.01188 0.01209 0.01324 0.01342 0.01379 0.01423 0.01484 0.01569 0.01653 0.01694 0.01795 0.01824 0.01910 0.02058 0.02112 0.02209 0.02358 0.02553 0.02823 0.03014 0.03352 0.03828 0.04008 0.04282 0.05076 0.05420 0.05893 0.06994 0.07631 0.08124 0.08455 0.09212 0.09764 0.11910 0.16963 0.18974 0.20435 0.23294 0.26534 0.28251 0.36084 0.36888 0.38838 0.43127 0.43615 0.44639 0.45143 0.45958 0.46594 0.47197 0.47535 0.48639 0.49717 0.50623 0.51400 0.51658 0.52000 0.54027 0.56753 Angle between quadratic step and forces= 74.25 degrees. 1 2 3 0.00086073 0.00000477 0.00000000 0.00000306 0.00000146 0.00000146 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.71710 2.70544 2.63076 2.76560 1.81671 3.44374 3.65825 3.76134 1.83702 3.43776 1.85743 3.49105 1.85430 1.84911 1.85148 3.75591 3.57813 1.85390 1.83327 3.51306 1.83581 3.61573 1.85147 3.54296 1.83714 3.43722 1.82908 1.84645 3.61234 1.84917 1.82860 1.85787 1.82668 1.86927 1.90471 1.92444 1.93377 1.87829 1.95157 1.91716 1.97833 2.15462 2.06638 1.82866 1.49528 2.70718 1.76056 1.71652 1.56866 1.80266 2.66193 1.74553 2.69758 1.73156 1.79009 1.82487 2.68516 1.64984 1.68185 2.83559 1.78523 1.69462 1.63957 1.76380 1.80004 1.76066 1.82058 1.77072 1.68479 1.79099 1.58472 1.76816 2.74458 1.75730 1.65364 1.76657 2.69033 1.70925 1.89312 1.79433 2.92135 2.95253 2.90787 3.03554 2.95015 3.00775 2.92297 3.15770 3.29333 3.10454 3.29971 3.31517 3.17652 3.32915 -1.46673 0.88857 2.64719 2.78323 -1.14465 0.61397 0.65573 3.01103 -1.51354 0.60234 -1.17050 2.17960 2.86634 1.09350 -1.83958 -1.57359 2.93675 0.00367 -2.01197 -0.22366 2.02769 -2.46718 -0.02772 1.76059 -0.91540 0.88092 3.07352 0.88759 -0.92873 -2.76880 1.81919 0.17223 1.69315 -0.00205 -1.64901 -0.05572 -1.75093 2.88530 -1.76801 0.05793 0.03445 1.86040 1.71311 0.01243 -0.13667 -1.83735 -1.06244 0.70695 -3.00636 1.14498 3.13235 -0.57344 1.22045 -0.56633 0.57481 -1.22530 -3.01102 0.98309 -0.81313 1.88892 0.06100 0.11239 -1.71553 0.03496 1.93540 -1.79526 0.10517 0.59718 -1.03296 -0.45667 1.34163 -1.24381 0.45057 -0.00003 -0.00002 0.00003 0.00004 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 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 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -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 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00128 -0.00014 0.00038 0.00009 -0.00027 0.00077 -0.00085 -0.00094 -0.00001 0.00128 -0.00015 0.00003 0.00015 0.00038 0.00002 0.00006 0.00048 -0.00001 0.00028 -0.00153 0.00127 0.00055 -0.00055 -0.00000 -0.00074 -0.00020 -0.00043 -0.00006 -0.00034 0.00037 -0.00004 0.00001 -0.00005 -0.00019 -0.00008 0.00063 0.00015 0.00001 0.00035 -0.00074 -0.00027 -0.00007 -0.00023 -0.00008 -0.00049 -0.00028 -0.00013 -0.00054 -0.00018 -0.00002 -0.00043 0.00025 0.00174 -0.00170 0.00038 0.00186 -0.00157 0.00032 0.00180 -0.00163 0.00087 0.00099 0.00070 0.00082 0.00090 0.00102 0.00188 0.00188 -0.00437 -0.00140 -0.00186 -0.00098 -0.00022 -0.00013 -0.00064 0.00012 0.00022 -0.00097 -0.00021 -0.00011 -0.00061 -0.00037 -0.00023 0.00000 0.00052 -0.00001 0.00038 -0.00015 -0.00007 -0.00072 0.00578 0.00428 -0.00149 0.00484 0.00074 0.00079 -0.00410 -0.00410 0.00663 0.00042 0.00033 0.00018 0.00037 0.00003 0.00022 -0.00002 -0.00049 -0.00013 -0.00060 -0.00052 -0.00045 0.00056 0.00051 -0.00092 -0.00138 -0.00023 -0.00004 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-0.00437 -0.00140 -0.00186 -0.00099 -0.00023 -0.00013 -0.00064 0.00012 0.00022 -0.00097 -0.00020 -0.00010 -0.00061 -0.00037 -0.00023 0.00000 0.00052 -0.00001 0.00038 -0.00014 -0.00007 -0.00072 0.00578 0.00428 -0.00149 0.00484 0.00074 0.00079 -0.00410 -0.00410 0.00663 0.00042 0.00033 0.00018 0.00037 0.00003 0.00022 -0.00002 -0.00049 -0.00012 -0.00060 -0.00052 -0.00045 0.00056 0.00051 -0.00092 -0.00138 2.71687 2.70540 2.63087 2.76576 1.81670 3.44423 3.65782 3.76253 1.83699 3.43841 1.85742 3.49048 1.85436 1.84916 1.85144 3.75598 3.57754 1.85396 1.83327 3.51216 1.83584 3.61409 1.85154 3.54178 1.83716 3.43712 1.82907 1.84653 3.61325 1.84915 1.82864 1.85789 1.82670 1.86930 1.90478 1.92451 1.93377 1.87824 1.95146 1.91716 1.97861 2.15466 2.06630 1.82881 1.49480 2.70591 1.75922 1.71629 1.56682 1.80258 2.66337 1.74599 2.69886 1.73142 1.79047 1.82496 2.68488 1.65061 1.68100 2.83465 1.78522 1.69591 1.63941 1.76382 1.80019 1.76104 1.82059 1.77077 1.68527 1.79097 1.58500 1.76663 2.74584 1.75785 1.65309 1.76656 2.68959 1.70905 1.89269 1.79427 2.92101 2.95291 2.90783 3.03556 2.95011 3.00756 2.92289 3.15832 3.29347 3.10455 3.30006 3.31444 3.17625 3.32908 -1.46696 0.88849 2.64670 2.78296 -1.14478 0.61343 0.65555 3.01100 -1.51397 0.60259 -1.16877 2.17791 2.86672 1.09536 -1.84115 -1.57328 2.93855 0.00204 -2.01111 -0.22268 2.02839 -2.46636 -0.02682 1.76161 -0.91352 0.88280 3.06915 0.88618 -0.93059 -2.76978 1.81896 0.17210 1.69251 -0.00193 -1.64879 -0.05669 -1.75113 2.88519 -1.76862 0.05756 0.03422 1.86040 1.71363 0.01242 -0.13628 -1.83749 -1.06251 0.70623 -3.00058 1.14926 3.13086 -0.56860 1.22119 -0.56554 0.57071 -1.22940 -3.00439 0.98351 -0.81280 1.88910 0.06137 0.11242 -1.71531 0.03494 1.93490 -1.79539 0.10458 0.59666 -1.03341 -0.45611 1.34214 -1.24473 0.44920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.003924 0.000860 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.847240e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1074.9419184553 30 30 30 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) -0.0345910586 0.000000 1.437827 0.000000 1.431656 2.308164 0.000000 1.392139 2.305961 2.324433 0.000000 1.463490 2.380472 2.336613 2.365208 0.000000 2.005312 2.760025 3.151676 2.441056 0.961360 0.000000 4.826572 5.272372 3.767203 5.994305 4.729019 5.663685 0.000000 3.510395 3.496011 3.001695 4.882382 3.388534 4.258209 2.288406 0.000000 4.293473 5.307032 4.096910 5.119788 3.222918 3.719924 3.785220 3.862075 0.000000 3.562624 3.570892 3.713052 4.885045 2.791398 3.390751 3.651784 1.819186 3.365727 0.000000 3.733140 3.364702 4.074467 5.034940 3.141106 3.612151 4.349135 2.222262 4.300874 0.978509 0.000000 5.187665 5.837599 4.846767 6.304377 4.201552 4.815035 3.122664 3.316274 1.847384 2.890161 3.828741 0.000000 5.193220 5.848997 4.589375 6.330726 4.444265 5.188645 2.257040 3.032633 2.226092 3.179680 4.111712 0.981044 0.000000 2.752607 2.995855 3.103767 4.008060 1.822346 2.431337 3.899446 2.187924 2.991455 0.979761 1.535586 3.097343 3.416026 0.000000 4.757188 5.211325 4.558391 5.970259 3.773245 4.385621 3.150744 2.691531 2.265772 1.987543 2.891111 0.970127 1.543383 2.363750 0.000000 3.656774 3.643400 2.822799 4.947792 3.872007 4.793119 1.990414 0.982912 4.388621 2.786559 3.116422 3.947306 3.453142 3.020591 3.482101 0.000000 2.888847 3.092210 1.884639 4.097590 3.309824 4.249509 2.309564 1.521922 4.164895 3.023271 3.401913 4.149386 3.686182 2.935616 3.768401 0.971469 0.000000 5.277944 5.915532 4.230612 6.358723 5.024022 5.918944 0.972108 3.056201 3.438442 4.112374 4.927179 2.822122 1.859029 4.291269 3.149232 2.901224 3.078394 0.000000 4.827030 5.650183 3.714640 5.764724 4.651008 5.533319 1.528979 3.321148 3.153628 4.327112 5.168270 3.105857 2.259068 4.282768 3.489191 3.107497 2.969416 0.979758 0.000000 3.896026 5.087411 3.772455 4.499286 2.901851 3.315184 4.248922 4.268558 0.981254 3.846758 4.713713 2.810219 3.067999 3.248075 3.134375 4.697410 4.273717 3.936908 3.426226 0.000000 3.002115 4.175622 3.106851 3.651075 1.935864 2.370863 4.283843 3.835659 1.542594 3.318910 4.083978 3.117648 3.395794 2.556607 3.144428 4.302801 3.806870 4.190732 3.702957 0.972172 0.000000 3.983567 2.944989 3.827053 5.053970 4.681748 5.320875 4.812308 3.050368 6.598578 3.972691 3.530166 6.324549 6.078127 4.125718 5.593141 2.839705 2.979964 5.739651 5.868276 6.743115 6.035504 0.000000 3.206216 2.109710 3.185001 4.163718 4.093246 4.685312 4.956109 3.195909 6.346863 3.989422 3.610813 6.348647 6.140181 3.906939 5.655900 3.000710 2.826649 5.824720 5.795449 6.356487 5.582919 0.967909 0.000000 3.877543 3.149217 3.446725 5.069578 4.456581 5.218721 3.858188 2.256463 5.948214 3.513113 3.276142 5.572508 5.237644 3.743747 4.904220 1.913360 2.204579 4.798878 4.977157 6.158321 5.545779 0.977100 1.518125 0.000000 3.965041 2.941591 4.579675 5.068752 3.879525 4.148448 5.698322 3.410097 5.964316 2.808725 1.893467 5.696589 5.904209 2.979931 4.774754 3.988112 4.160934 6.429268 6.600023 6.191637 5.397959 2.824574 2.872103 3.133221 0.000000 4.028474 2.903484 4.394171 5.171566 4.217790 4.642341 5.368996 3.139895 6.239703 3.094641 2.286892 5.892670 5.940701 3.339361 5.002403 3.514600 3.749578 6.191852 6.390287 6.471303 5.703800 1.911566 2.154639 2.311122 0.978539 0.000000 3.190817 2.125893 4.007759 4.184761 3.219449 3.408641 5.763247 3.523138 5.724624 2.930172 2.196543 5.761900 5.974098 2.774119 4.903438 4.043383 3.984920 6.456560 6.482278 5.802550 4.931544 2.916501 2.634393 3.266174 0.967655 1.504088 0.000000 4.029351 5.188061 2.982201 4.580152 4.005720 4.772431 3.121739 4.110610 3.084082 4.848985 5.653990 4.011875 3.498160 4.413286 4.359832 3.914042 3.302335 2.833765 1.874853 2.775840 2.976790 6.226333 5.858713 5.504635 6.878504 6.758841 6.497056 0.000000 3.892603 5.134339 3.148260 4.448449 3.538640 4.215670 3.433739 4.129303 2.231623 4.488526 5.345063 3.474724 3.175155 3.979235 3.868570 4.165955 3.599252 3.076241 2.233924 1.818899 2.157727 6.451797 6.063080 5.765731 6.685955 6.705824 6.288148 0.983140 0.000000 3.220407 4.355837 2.087392 3.753981 3.467420 4.262093 3.229462 3.766188 3.416386 4.579706 5.274132 4.359864 3.899627 4.064997 4.505653 3.505063 2.725956 3.230080 2.365932 3.028420 2.911377 5.512258 5.058482 4.872307 6.286968 6.128463 5.836109 0.966638 1.523907 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1124,1.6168,-.03;-2.3443,.8774,-.0836;-.3145,1.1864,-1.138;-1.3925,2.9774,-.1216;-.3801,1.2936,1.1952;-.706,1.8321,1.9219;1.9784,-1.7783,-1.5185;.0089,-1.6936,-.3564;2.6861,.3574,1.5255;-.1353,-1.4759,1.4439;-1.0644,-1.7468,1.5888;2.7544,-1.4884,1.4923;2.9074,-1.6227,.5326;-.18,-.4974,1.4658;1.8264,-1.7364,1.6283;.0034,-1.6114,-1.3359;-.0354,-.649,-1.4623;2.9041,-1.5529,-1.3251;2.9333,-.585,-1.4739;2.5175,1.3083,1.3513;1.5482,1.3824,1.3408;-2.8325,-1.6768,-1.4659;-2.8598,-.7142,-1.369;-1.8785,-1.8526,-1.5828;-2.9391,-1.6179,1.3561;-3.0258,-1.8992,.4229;-2.9423,-.6547,1.2634;2.6532,1.2681,-1.4209;2.7509,1.3924,-.4506;1.7129,1.4399,-1.5653; 0.5510771 0.3880318 0.3239981 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= 388 RedAO= T EigKep= 2.12D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50281858177 -1012.50281858 1 1.009389453722e+03 -4.566424956153e+03 1.469625356452e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 90 IRICut= 225 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.03% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.71D+01 1.16D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.68D+00 2.63D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 6.27D-02 1.85D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 2.04D-04 9.35D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.20D-07 3.77D-05. 65 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.36D-10 1.30D-06. 8 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.87D-13 3.47D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 2.95D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 526 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.285 0.027 94.685 -0.769 0.619 92.654 114.274 -0.789 114.527 -1.135 0.840 112.377 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9315.800S Tue Aug 1 18:52:36 2023 -24.54653 -24.53899 -24.52980 -19.02952 -19.02522 -19.02463 -19.02384 -19.02060 -19.00323 -19.00005 -18.99912 -18.99904 -6.75333 -1.09311 -1.05281 -1.04582 -0.92814 -0.91817 -0.91520 -0.90915 -0.90195 -0.90016 -0.89005 -0.88721 -0.87605 -0.47729 -0.44182 -0.43411 -0.42967 -0.42623 -0.41903 -0.41429 -0.41191 -0.40726 -0.40337 -0.39480 -0.39148 -0.33946 -0.32694 -0.31884 -0.31276 -0.31024 -0.30433 -0.29980 -0.29166 -0.29113 -0.28323 -0.28036 -0.27285 -0.26740 -0.26271 -0.25172 -0.22789 -0.22422 -0.22130 -0.21886 -0.21084 -0.20554 -0.19904 -0.19674 -0.18855 0.08271 0.11240 0.12317 0.12629 0.16389 0.17253 0.17498 0.18161 0.18605 0.21602 0.21972 0.22298 0.22685 0.22810 0.23141 0.23433 0.24694 0.25233 0.26341 0.26414 0.27916 0.28073 0.28264 0.29506 0.29569 0.29836 0.30130 0.30502 0.31104 0.31430 0.32471 0.32719 0.33094 0.33534 0.33891 0.34543 0.34968 0.35117 0.35564 0.36028 0.36383 0.36682 0.37109 0.37542 0.38230 0.38767 0.39023 0.39419 0.39826 0.40675 0.41022 0.41514 0.41971 0.43221 0.45103 0.45827 0.46777 0.48432 0.49732 0.51438 0.52276 0.53664 0.55221 0.55487 0.56831 0.57746 0.58920 0.59572 0.60524 0.61267 0.61791 0.62378 0.62917 0.63752 0.64646 0.64970 0.65329 0.65911 0.67561 0.68370 0.68616 0.69795 0.70374 0.70957 0.72827 0.74759 0.75169 0.76049 0.76547 0.78591 0.78795 0.79181 0.82052 0.86884 1.02806 1.05233 1.06331 1.06847 1.07839 1.09139 1.09632 1.10105 1.10891 1.11135 1.12206 1.12901 1.13818 1.14284 1.15462 1.16144 1.16588 1.17662 1.17922 1.18538 1.18784 1.19501 1.21701 1.21846 1.23275 1.25151 1.26078 1.28411 1.32107 1.32795 1.36485 1.37019 1.37278 1.38416 1.40007 1.40305 1.42570 1.43509 1.44432 1.45561 1.46416 1.46969 1.47630 1.48554 1.49140 1.50430 1.50729 1.51454 1.51574 1.53333 1.53915 1.55468 1.56021 1.57203 1.57726 1.58955 1.59359 1.59776 1.61091 1.62235 1.62855 1.64002 1.65125 1.66733 1.67879 1.69303 1.70659 1.71600 1.73498 1.74047 1.77378 1.78248 1.80601 1.82989 1.83147 1.83919 1.86008 1.86629 1.88305 1.88981 1.89947 1.90898 1.92130 1.94717 2.12769 2.14723 2.16851 2.18326 2.19414 2.24041 2.26695 2.27890 2.28893 2.33059 2.34591 2.35706 2.36953 2.38954 2.41022 2.42162 2.43348 2.45558 2.47009 2.49663 2.50922 2.53210 2.55598 2.67468 2.72577 2.72780 2.75077 2.76161 2.78115 2.78959 2.79660 2.81976 2.84536 2.85957 2.86804 2.88495 2.90726 2.92185 2.95586 2.97379 3.16054 3.18778 3.20235 3.21380 3.22098 3.22192 3.23554 3.24130 3.24974 3.25442 3.25740 3.26456 3.26732 3.27785 3.28399 3.29268 3.30500 3.32157 3.33191 3.44718 3.45368 3.45847 3.46900 3.47044 3.47618 3.47969 3.49909 3.60937 3.77178 3.79298 3.80868 3.82971 3.83400 3.85376 3.88656 3.89188 3.91260 3.91426 3.92169 3.93166 3.94775 3.96290 3.98535 3.98910 4.00602 4.01241 4.02033 4.03096 4.04210 4.04530 4.05763 4.07497 4.07994 4.09457 4.19677 4.32924 4.34431 4.46384 4.75534 4.77072 5.13219 5.14090 5.14727 5.14937 5.15242 5.18013 5.19382 5.22112 5.29771 5.41706 5.46794 5.47358 5.51545 5.52700 5.53443 5.57372 5.58349 5.63301 5.67101 5.72739 5.75853 5.76478 5.78781 5.80007 5.80780 5.83089 5.90314 6.44040 6.45358 6.47778 6.51065 6.54345 6.56881 6.61866 6.72658 6.75742 14.65518 50.00320 50.01772 50.03061 50.03888 50.04512 50.04715 50.05348 50.05655 50.07458 66.94656 66.95295 66.96244 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 B F F F O 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 1.002296 -0.473808 -0.507043 -0.351766 -0.876903 0.289368 0.338273 0.393111 0.385461 -0.844005 0.426375 -0.709988 0.387092 0.369327 0.335868 -0.713670 0.281163 -0.717775 0.374079 -0.730813 0.355119 -0.627360 0.271602 0.364910 -0.606130 0.340005 0.266549 -0.649665 0.359954 0.268374 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.002296 -0.473808 -0.507043 -0.351766 -0.587536 -0.048303 0.012973 -0.039396 -0.005423 0.009767 0.009152 0.000425 -0.021337 -1.00000 -1.33001583e+00 3.26650960e-01 5.28420354e-01 1.00285412e+02 2.73156950e-02 9.46847616e+01 -7.68929427e-01 6.18569644e-01 9.26538683e+01 -3.2880 -0.0008 -0.0006 0.0008 2.6666 5.2437 45.6088 49.7590 59.5975 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.6025 49.7583 59.5969 62.7404 71.8076 73.5401 82.5023 84.9591 96.4742 103.3036 113.2744 139.6361 148.2982 154.3871 172.8478 186.8266 193.3825 215.3633 219.8165 228.2328 240.4271 247.8030 251.0233 260.6698 301.0137 342.7120 372.1355 385.8018 414.3975 449.1467 461.6800 474.0222 480.2852 507.2801 514.8191 518.0812 533.2486 555.9956 587.5589 596.6966 617.1433 639.8423 644.8146 707.7278 732.2043 738.9221 740.0829 755.0109 767.3946 802.8251 812.0656 842.4958 851.1191 936.3412 988.4418 1032.8718 1051.7833 1059.2451 1186.4076 1694.0214 1703.1355 1707.9691 1716.2947 1717.1598 1724.7674 1731.0259 1740.7546 3425.6528 3444.2192 3496.0725 3516.7660 3536.8889 3548.7875 3557.4771 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF1 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1074.9419184553 30 30 30 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) -0.0345910586 0.000000 1.437827 0.000000 1.431656 2.308164 0.000000 1.392139 2.305961 2.324433 0.000000 1.463490 2.380472 2.336613 2.365208 0.000000 2.005312 2.760025 3.151676 2.441056 0.961360 0.000000 4.826572 5.272372 3.767203 5.994305 4.729019 5.663685 0.000000 3.510395 3.496011 3.001695 4.882382 3.388534 4.258209 2.288406 0.000000 4.293473 5.307032 4.096910 5.119788 3.222918 3.719924 3.785220 3.862075 0.000000 3.562624 3.570892 3.713052 4.885045 2.791398 3.390751 3.651784 1.819186 3.365727 0.000000 3.733140 3.364702 4.074467 5.034940 3.141106 3.612151 4.349135 2.222262 4.300874 0.978509 0.000000 5.187665 5.837599 4.846767 6.304377 4.201552 4.815035 3.122664 3.316274 1.847384 2.890161 3.828741 0.000000 5.193220 5.848997 4.589375 6.330726 4.444265 5.188645 2.257040 3.032633 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4.268558 0.981254 3.846758 4.713713 2.810219 3.067999 3.248075 3.134375 4.697410 4.273717 3.936908 3.426226 0.000000 3.002115 4.175622 3.106851 3.651075 1.935864 2.370863 4.283843 3.835659 1.542594 3.318910 4.083978 3.117648 3.395794 2.556607 3.144428 4.302801 3.806870 4.190732 3.702957 0.972172 0.000000 3.983567 2.944989 3.827053 5.053970 4.681748 5.320875 4.812308 3.050368 6.598578 3.972691 3.530166 6.324549 6.078127 4.125718 5.593141 2.839705 2.979964 5.739651 5.868276 6.743115 6.035504 0.000000 3.206216 2.109710 3.185001 4.163718 4.093246 4.685312 4.956109 3.195909 6.346863 3.989422 3.610813 6.348647 6.140181 3.906939 5.655900 3.000710 2.826649 5.824720 5.795449 6.356487 5.582919 0.967909 0.000000 3.877543 3.149217 3.446725 5.069578 4.456581 5.218721 3.858188 2.256463 5.948214 3.513113 3.276142 5.572508 5.237644 3.743747 4.904220 1.913360 2.204579 4.798878 4.977157 6.158321 5.545779 0.977100 1.518125 0.000000 3.965041 2.941591 4.579675 5.068752 3.879525 4.148448 5.698322 3.410097 5.964316 2.808725 1.893467 5.696589 5.904209 2.979931 4.774754 3.988112 4.160934 6.429268 6.600023 6.191637 5.397959 2.824574 2.872103 3.133221 0.000000 4.028474 2.903484 4.394171 5.171566 4.217790 4.642341 5.368996 3.139895 6.239703 3.094641 2.286892 5.892670 5.940701 3.339361 5.002403 3.514600 3.749578 6.191852 6.390287 6.471303 5.703800 1.911566 2.154639 2.311122 0.978539 0.000000 3.190817 2.125893 4.007759 4.184761 3.219449 3.408641 5.763247 3.523138 5.724624 2.930172 2.196543 5.761900 5.974098 2.774119 4.903438 4.043383 3.984920 6.456560 6.482278 5.802550 4.931544 2.916501 2.634393 3.266174 0.967655 1.504088 0.000000 4.029351 5.188061 2.982201 4.580152 4.005720 4.772431 3.121739 4.110610 3.084082 4.848985 5.653990 4.011875 3.498160 4.413286 4.359832 3.914042 3.302335 2.833765 1.874853 2.775840 2.976790 6.226333 5.858713 5.504635 6.878504 6.758841 6.497056 0.000000 3.892603 5.134339 3.148260 4.448449 3.538640 4.215670 3.433739 4.129303 2.231623 4.488526 5.345063 3.474724 3.175155 3.979235 3.868570 4.165955 3.599252 3.076241 2.233924 1.818899 2.157727 6.451797 6.063080 5.765731 6.685955 6.705824 6.288148 0.983140 0.000000 3.220407 4.355837 2.087392 3.753981 3.467420 4.262093 3.229462 3.766188 3.416386 4.579706 5.274132 4.359864 3.899627 4.064997 4.505653 3.505063 2.725956 3.230080 2.365932 3.028420 2.911377 5.512258 5.058482 4.872307 6.286968 6.128463 5.836109 0.966638 1.523907 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1124,1.6168,-.03;-2.3443,.8774,-.0836;-.3145,1.1864,-1.138;-1.3925,2.9774,-.1216;-.3801,1.2936,1.1952;-.706,1.8321,1.9219;1.9784,-1.7783,-1.5185;.0089,-1.6936,-.3564;2.6861,.3574,1.5255;-.1353,-1.4759,1.4439;-1.0644,-1.7468,1.5888;2.7544,-1.4884,1.4923;2.9074,-1.6227,.5326;-.18,-.4974,1.4658;1.8264,-1.7364,1.6283;.0034,-1.6114,-1.3359;-.0354,-.649,-1.4623;2.9041,-1.5529,-1.3251;2.9333,-.585,-1.4739;2.5175,1.3083,1.3513;1.5482,1.3824,1.3408;-2.8325,-1.6768,-1.4659;-2.8598,-.7142,-1.369;-1.8785,-1.8526,-1.5828;-2.9391,-1.6179,1.3561;-3.0258,-1.8992,.4229;-2.9423,-.6547,1.2634;2.6532,1.2681,-1.4209;2.7509,1.3924,-.4506;1.7129,1.4399,-1.5653; 0.5510771 0.3880318 0.3239981 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= 388 RedAO= T EigKep= 2.12D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50281858178 -1012.50281858 1 1.009389447769e+03 -4.566424952418e+03 1.469625358671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT88.800S Tue Aug 1 18:52:47 2023 -24.54653 -24.53899 -24.52980 -19.02952 -19.02522 -19.02463 -19.02384 -19.02061 -19.00323 -19.00005 -18.99913 -18.99904 -6.75333 -1.09311 -1.05281 -1.04582 -0.92814 -0.91817 -0.91520 -0.90915 -0.90195 -0.90016 -0.89005 -0.88721 -0.87605 -0.47729 -0.44182 -0.43411 -0.42967 -0.42623 -0.41903 -0.41429 -0.41191 -0.40726 -0.40337 -0.39480 -0.39148 -0.33946 -0.32694 -0.31884 -0.31276 -0.31024 -0.30433 -0.29980 -0.29166 -0.29113 -0.28323 -0.28036 -0.27285 -0.26740 -0.26271 -0.25172 -0.22789 -0.22422 -0.22130 -0.21886 -0.21084 -0.20554 -0.19904 -0.19674 -0.18855 0.08271 0.11240 0.12317 0.12629 0.16389 0.17253 0.17498 0.18161 0.18605 0.21602 0.21972 0.22298 0.22685 0.22810 0.23141 0.23433 0.24694 0.25233 0.26341 0.26414 0.27916 0.28073 0.28264 0.29506 0.29569 0.29836 0.30130 0.30502 0.31104 0.31430 0.32471 0.32719 0.33094 0.33534 0.33891 0.34543 0.34968 0.35117 0.35564 0.36028 0.36383 0.36682 0.37109 0.37542 0.38230 0.38767 0.39023 0.39419 0.39826 0.40675 0.41022 0.41514 0.41971 0.43221 0.45103 0.45827 0.46777 0.48432 0.49732 0.51438 0.52276 0.53664 0.55221 0.55487 0.56831 0.57746 0.58920 0.59572 0.60524 0.61267 0.61791 0.62378 0.62917 0.63752 0.64646 0.64970 0.65329 0.65911 0.67561 0.68370 0.68616 0.69795 0.70374 0.70957 0.72827 0.74759 0.75169 0.76049 0.76547 0.78591 0.78795 0.79181 0.82052 0.86884 1.02806 1.05233 1.06331 1.06847 1.07839 1.09139 1.09632 1.10105 1.10891 1.11135 1.12206 1.12901 1.13818 1.14284 1.15462 1.16144 1.16588 1.17662 1.17922 1.18538 1.18784 1.19501 1.21701 1.21846 1.23275 1.25151 1.26078 1.28411 1.32107 1.32795 1.36485 1.37019 1.37278 1.38416 1.40007 1.40305 1.42570 1.43509 1.44432 1.45561 1.46416 1.46969 1.47630 1.48554 1.49140 1.50430 1.50729 1.51454 1.51574 1.53333 1.53915 1.55468 1.56021 1.57203 1.57726 1.58955 1.59359 1.59776 1.61091 1.62235 1.62855 1.64002 1.65125 1.66733 1.67879 1.69303 1.70659 1.71600 1.73498 1.74047 1.77378 1.78248 1.80601 1.82989 1.83147 1.83919 1.86008 1.86629 1.88305 1.88981 1.89947 1.90898 1.92130 1.94717 2.12769 2.14723 2.16851 2.18326 2.19414 2.24041 2.26695 2.27890 2.28893 2.33059 2.34591 2.35706 2.36953 2.38954 2.41022 2.42162 2.43348 2.45558 2.47009 2.49663 2.50922 2.53210 2.55598 2.67468 2.72577 2.72780 2.75077 2.76161 2.78115 2.78959 2.79660 2.81976 2.84536 2.85957 2.86804 2.88495 2.90726 2.92185 2.95586 2.97379 3.16054 3.18778 3.20235 3.21380 3.22098 3.22192 3.23554 3.24130 3.24974 3.25442 3.25740 3.26456 3.26732 3.27785 3.28399 3.29268 3.30500 3.32157 3.33191 3.44718 3.45368 3.45847 3.46900 3.47044 3.47618 3.47969 3.49909 3.60937 3.77178 3.79298 3.80868 3.82971 3.83400 3.85376 3.88656 3.89188 3.91260 3.91426 3.92169 3.93166 3.94775 3.96290 3.98535 3.98910 4.00602 4.01241 4.02033 4.03096 4.04210 4.04530 4.05763 4.07497 4.07994 4.09457 4.19677 4.32924 4.34431 4.46384 4.75534 4.77072 5.13219 5.14090 5.14727 5.14937 5.15242 5.18013 5.19382 5.22112 5.29771 5.41706 5.46794 5.47358 5.51545 5.52700 5.53443 5.57372 5.58349 5.63301 5.67101 5.72739 5.75853 5.76478 5.78781 5.80007 5.80780 5.83089 5.90314 6.44040 6.45358 6.47778 6.51065 6.54345 6.56881 6.61866 6.72658 6.75742 14.65518 50.00320 50.01772 50.03061 50.03888 50.04512 50.04715 50.05348 50.05655 50.07458 66.94656 66.95295 66.96244 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 B F F F O 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 1.002295 -0.473808 -0.507043 -0.351766 -0.876903 0.289368 0.338273 0.393111 0.385462 -0.844005 0.426375 -0.709988 0.387092 0.369327 0.335868 -0.713670 0.281162 -0.717775 0.374079 -0.730814 0.355119 -0.627360 0.271602 0.364910 -0.606129 0.340005 0.266549 -0.649664 0.359954 0.268374 -1.00000 -3.3806 0.8303 1.3431 3.7312 -133.7696 -110.9111 -97.8044 -2.4392 -2.8468 3.5710 -19.6079 3.2506 16.3573 -2.4392 -2.8468 3.5710 -52.2489 -10.4645 1.1798 -2.9577 39.4268 1.5324 -26.0745 30.9807 9.3665 -4.7891 -2775.4742 -1470.1513 -870.7677 -77.1577 14.1945 15.9133 6.7731 -17.4533 15.9416 -823.0648 -702.3389 -417.6429 1.8760 -13.5229 -52.1100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF1 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5028186 RMSD=1.938e-09 Dipole=-1.3508077,-0.2618809,-0.5114763 Quadrupole=-14.2899229,2.2370802,12.0528426,2.7540207,2.4965452,2.6245844 PG=C01 [X(B1F3H17O9)] 0 -1.1474744567 -1.4927996805 0.0592124249 0 -2.3380603889 -0.6886666506 0.1159760782 0 -0.3165094067 -1.0925365292 1.1541665709 0 -1.4980713925 -2.8355191981 0.1698337408 0 -0.4119386823 -1.2227768321 -1.1768610396 0 -0.7732358418 -1.7516307443 -1.8937926894 0 2.1334686223 1.7509450751 1.4767208902 0 0.1502502999 1.7572381529 0.3349638277 0 2.6958326426 -0.4539597066 -1.5481815073 0 -0.0238921934 1.5268592282 -1.4611532235 0 -0.9388231707 1.8447560179 -1.6001609603 0 2.8618132615 1.3859235617 -1.5377944645 0 3.0316333279 1.5228793509 -0.5813157683 0 -0.1203793735 0.5519093611 -1.4708477225 0 1.9468614152 1.6810994181 -1.6677168037 0 0.1506496787 1.6866684203 1.3153390379 0 0.0623519992 0.7291671776 1.4537085773 0 3.0438682728 1.4747265379 1.2770489553 0 3.0234999031 0.5083466572 1.4371109886 0 2.4790868028 -1.3924929357 -1.3610037331 0 1.5074029836 -1.4151919391 -1.3401793916 0 -2.6764196543 1.9034639516 1.4721967651 0 -2.7554449806 0.9425446307 1.3871243294 0 -1.7132974399 2.0298804219 1.5777351858 0 -2.81518837 1.8179349132 -1.3476691558 0 -2.8772966005 2.1140629239 -0.4170839502 0 -2.8682384195 0.8573694333 -1.2434740351 0 2.645449276 -1.3277812716 1.4090908502 0 2.7264387542 -1.4682058074 0.4394070652 0 1.6990171935 -1.447951405 1.5647006814 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1475,-1.4928,.0592;-2.3381,-.6887,.116;-.3165,-1.0925,1.1542;-1.4981,-2.8355,.1698;-.4119,-1.2228,-1.1769;-.7732,-1.7516,-1.8938;2.1335,1.7509,1.4767;.1502,1.7572,.335;2.6958,-.454,-1.5482;-.0239,1.5269,-1.4612;-.9388,1.8448,-1.6002;2.8618,1.3859,-1.5378;3.0316,1.5229,-.5813;-.1204,.5519,-1.4708;1.9469,1.6811,-1.6677;.1507,1.6867,1.3153;.0624,.7292,1.4537;3.0439,1.4747,1.277;3.0235,.5083,1.4371;2.4791,-1.3925,-1.361;1.5074,-1.4152,-1.3402;-2.6764,1.9035,1.4722;-2.7554,.9425,1.3871;-1.7133,2.0299,1.5777;-2.8152,1.8179,-1.3477;-2.8773,2.1141,-.4171;-2.8682,.8574,-1.2435;2.6454,-1.3278,1.4091;2.7264,-1.4682,.4394;1.699,-1.448,1.5647; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF1 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 11 19 19 19 16 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 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 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 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 401 A 388 A 388 604 401 61 61 1074.9419184553 30 30 30 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) -0.0345910586 0.000000 1.437827 0.000000 1.431656 2.308164 0.000000 1.392139 2.305961 2.324433 0.000000 1.463490 2.380472 2.336613 2.365208 0.000000 2.005312 2.760025 3.151676 2.441056 0.961360 0.000000 4.826572 5.272372 3.767203 5.994305 4.729019 5.663685 0.000000 3.510395 3.496011 3.001695 4.882382 3.388534 4.258209 2.288406 0.000000 4.293473 5.307032 4.096910 5.119788 3.222918 3.719924 3.785220 3.862075 0.000000 3.562624 3.570892 3.713052 4.885045 2.791398 3.390751 3.651784 1.819186 3.365727 0.000000 3.733140 3.364702 4.074467 5.034940 3.141106 3.612151 4.349135 2.222262 4.300874 0.978509 0.000000 5.187665 5.837599 4.846767 6.304377 4.201552 4.815035 3.122664 3.316274 1.847384 2.890161 3.828741 0.000000 5.193220 5.848997 4.589375 6.330726 4.444265 5.188645 2.257040 3.032633 2.226092 3.179680 4.111712 0.981044 0.000000 2.752607 2.995855 3.103767 4.008060 1.822346 2.431337 3.899446 2.187924 2.991455 0.979761 1.535586 3.097343 3.416026 0.000000 4.757188 5.211325 4.558391 5.970259 3.773245 4.385621 3.150744 2.691531 2.265772 1.987543 2.891111 0.970127 1.543383 2.363750 0.000000 3.656774 3.643400 2.822799 4.947792 3.872007 4.793119 1.990414 0.982912 4.388621 2.786559 3.116422 3.947306 3.453142 3.020591 3.482101 0.000000 2.888847 3.092210 1.884639 4.097590 3.309824 4.249509 2.309564 1.521922 4.164895 3.023271 3.401913 4.149386 3.686182 2.935616 3.768401 0.971469 0.000000 5.277944 5.915532 4.230612 6.358723 5.024022 5.918944 0.972108 3.056201 3.438442 4.112374 4.927179 2.822122 1.859029 4.291269 3.149232 2.901224 3.078394 0.000000 4.827030 5.650183 3.714640 5.764724 4.651008 5.533319 1.528979 3.321148 3.153628 4.327112 5.168270 3.105857 2.259068 4.282768 3.489191 3.107497 2.969416 0.979758 0.000000 3.896026 5.087411 3.772455 4.499286 2.901851 3.315184 4.248922 4.268558 0.981254 3.846758 4.713713 2.810219 3.067999 3.248075 3.134375 4.697410 4.273717 3.936908 3.426226 0.000000 3.002115 4.175622 3.106851 3.651075 1.935864 2.370863 4.283843 3.835659 1.542594 3.318910 4.083978 3.117648 3.395794 2.556607 3.144428 4.302801 3.806870 4.190732 3.702957 0.972172 0.000000 3.983567 2.944989 3.827053 5.053970 4.681748 5.320875 4.812308 3.050368 6.598578 3.972691 3.530166 6.324549 6.078127 4.125718 5.593141 2.839705 2.979964 5.739651 5.868276 6.743115 6.035504 0.000000 3.206216 2.109710 3.185001 4.163718 4.093246 4.685312 4.956109 3.195909 6.346863 3.989422 3.610813 6.348647 6.140181 3.906939 5.655900 3.000710 2.826649 5.824720 5.795449 6.356487 5.582919 0.967909 0.000000 3.877543 3.149217 3.446725 5.069578 4.456581 5.218721 3.858188 2.256463 5.948214 3.513113 3.276142 5.572508 5.237644 3.743747 4.904220 1.913360 2.204579 4.798878 4.977157 6.158321 5.545779 0.977100 1.518125 0.000000 3.965041 2.941591 4.579675 5.068752 3.879525 4.148448 5.698322 3.410097 5.964316 2.808725 1.893467 5.696589 5.904209 2.979931 4.774754 3.988112 4.160934 6.429268 6.600023 6.191637 5.397959 2.824574 2.872103 3.133221 0.000000 4.028474 2.903484 4.394171 5.171566 4.217790 4.642341 5.368996 3.139895 6.239703 3.094641 2.286892 5.892670 5.940701 3.339361 5.002403 3.514600 3.749578 6.191852 6.390287 6.471303 5.703800 1.911566 2.154639 2.311122 0.978539 0.000000 3.190817 2.125893 4.007759 4.184761 3.219449 3.408641 5.763247 3.523138 5.724624 2.930172 2.196543 5.761900 5.974098 2.774119 4.903438 4.043383 3.984920 6.456560 6.482278 5.802550 4.931544 2.916501 2.634393 3.266174 0.967655 1.504088 0.000000 4.029351 5.188061 2.982201 4.580152 4.005720 4.772431 3.121739 4.110610 3.084082 4.848985 5.653990 4.011875 3.498160 4.413286 4.359832 3.914042 3.302335 2.833765 1.874853 2.775840 2.976790 6.226333 5.858713 5.504635 6.878504 6.758841 6.497056 0.000000 3.892603 5.134339 3.148260 4.448449 3.538640 4.215670 3.433739 4.129303 2.231623 4.488526 5.345063 3.474724 3.175155 3.979235 3.868570 4.165955 3.599252 3.076241 2.233924 1.818899 2.157727 6.451797 6.063080 5.765731 6.685955 6.705824 6.288148 0.983140 0.000000 3.220407 4.355837 2.087392 3.753981 3.467420 4.262093 3.229462 3.766188 3.416386 4.579706 5.274132 4.359864 3.899627 4.064997 4.505653 3.505063 2.725956 3.230080 2.365932 3.028420 2.911377 5.512258 5.058482 4.872307 6.286968 6.128463 5.836109 0.966638 1.523907 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1124,1.6168,-.03;-2.3443,.8774,-.0836;-.3145,1.1864,-1.138;-1.3925,2.9774,-.1216;-.3801,1.2936,1.1952;-.706,1.8321,1.9219;1.9784,-1.7783,-1.5185;.0089,-1.6936,-.3564;2.6861,.3574,1.5255;-.1353,-1.4759,1.4439;-1.0644,-1.7468,1.5888;2.7544,-1.4884,1.4923;2.9074,-1.6227,.5326;-.18,-.4974,1.4658;1.8264,-1.7364,1.6283;.0034,-1.6114,-1.3359;-.0354,-.649,-1.4623;2.9041,-1.5529,-1.3251;2.9333,-.585,-1.4739;2.5175,1.3083,1.3513;1.5482,1.3824,1.3408;-2.8325,-1.6768,-1.4659;-2.8598,-.7142,-1.369;-1.8785,-1.8526,-1.5828;-2.9391,-1.6179,1.3561;-3.0258,-1.8992,.4229;-2.9423,-.6547,1.2634;2.6532,1.2681,-1.4209;2.7509,1.3924,-.4506;1.7129,1.4399,-1.5653; 0.5510771 0.3880318 0.3239981 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= 388 RedAO= T EigKep= 2.12D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 401 401 401 401 401 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50281858178 -1012.50281858 1 1.009389447769e+03 -4.566424952418e+03 1.469625358671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4892.300S Tue Aug 1 19:04:25 2023 -24.54653 -24.53899 -24.52980 -19.02952 -19.02522 -19.02463 -19.02384 -19.02061 -19.00323 -19.00005 -18.99913 -18.99904 -6.75333 -1.09311 -1.05281 -1.04582 -0.92814 -0.91817 -0.91520 -0.90915 -0.90195 -0.90016 -0.89005 -0.88721 -0.87605 -0.47729 -0.44182 -0.43411 -0.42967 -0.42623 -0.41903 -0.41429 -0.41191 -0.40726 -0.40337 -0.39480 -0.39148 -0.33946 -0.32694 -0.31884 -0.31276 -0.31024 -0.30433 -0.29980 -0.29166 -0.29113 -0.28323 -0.28036 -0.27285 -0.26740 -0.26271 -0.25172 -0.22789 -0.22422 -0.22130 -0.21886 -0.21084 -0.20554 -0.19904 -0.19674 -0.18855 0.08271 0.11240 0.12317 0.12629 0.16389 0.17253 0.17498 0.18161 0.18605 0.21602 0.21972 0.22298 0.22685 0.22810 0.23141 0.23433 0.24694 0.25233 0.26341 0.26414 0.27916 0.28073 0.28264 0.29506 0.29569 0.29836 0.30130 0.30502 0.31104 0.31430 0.32471 0.32719 0.33094 0.33534 0.33891 0.34543 0.34968 0.35117 0.35564 0.36028 0.36383 0.36682 0.37109 0.37542 0.38230 0.38767 0.39023 0.39419 0.39826 0.40675 0.41022 0.41514 0.41971 0.43221 0.45103 0.45827 0.46777 0.48432 0.49732 0.51438 0.52276 0.53664 0.55221 0.55487 0.56831 0.57746 0.58920 0.59572 0.60524 0.61267 0.61791 0.62378 0.62917 0.63752 0.64646 0.64970 0.65329 0.65911 0.67561 0.68370 0.68616 0.69795 0.70374 0.70957 0.72827 0.74759 0.75169 0.76049 0.76547 0.78591 0.78795 0.79181 0.82052 0.86884 1.02806 1.05233 1.06331 1.06847 1.07839 1.09139 1.09632 1.10105 1.10891 1.11135 1.12206 1.12901 1.13818 1.14284 1.15462 1.16144 1.16588 1.17662 1.17922 1.18538 1.18784 1.19501 1.21701 1.21846 1.23275 1.25151 1.26078 1.28411 1.32107 1.32795 1.36485 1.37019 1.37278 1.38416 1.40007 1.40305 1.42570 1.43509 1.44432 1.45561 1.46416 1.46969 1.47630 1.48554 1.49140 1.50430 1.50729 1.51454 1.51574 1.53333 1.53915 1.55468 1.56021 1.57203 1.57726 1.58955 1.59359 1.59776 1.61091 1.62235 1.62855 1.64002 1.65125 1.66733 1.67879 1.69303 1.70659 1.71600 1.73498 1.74047 1.77378 1.78248 1.80601 1.82989 1.83147 1.83919 1.86008 1.86629 1.88305 1.88981 1.89947 1.90898 1.92130 1.94717 2.12769 2.14723 2.16851 2.18326 2.19414 2.24041 2.26695 2.27890 2.28893 2.33059 2.34591 2.35706 2.36953 2.38954 2.41022 2.42162 2.43348 2.45558 2.47009 2.49663 2.50922 2.53210 2.55598 2.67468 2.72577 2.72780 2.75077 2.76161 2.78115 2.78959 2.79660 2.81976 2.84536 2.85957 2.86804 2.88495 2.90726 2.92185 2.95586 2.97379 3.16054 3.18778 3.20235 3.21380 3.22098 3.22192 3.23554 3.24130 3.24974 3.25442 3.25740 3.26456 3.26732 3.27785 3.28399 3.29268 3.30500 3.32157 3.33191 3.44718 3.45368 3.45847 3.46900 3.47044 3.47618 3.47969 3.49909 3.60937 3.77178 3.79298 3.80868 3.82971 3.83400 3.85376 3.88656 3.89188 3.91260 3.91426 3.92169 3.93166 3.94775 3.96290 3.98535 3.98910 4.00602 4.01241 4.02033 4.03096 4.04210 4.04530 4.05763 4.07497 4.07994 4.09457 4.19677 4.32924 4.34431 4.46384 4.75534 4.77072 5.13219 5.14090 5.14727 5.14937 5.15242 5.18013 5.19382 5.22112 5.29771 5.41706 5.46794 5.47358 5.51545 5.52700 5.53443 5.57372 5.58349 5.63301 5.67101 5.72739 5.75853 5.76478 5.78781 5.80007 5.80780 5.83089 5.90314 6.44040 6.45358 6.47778 6.51065 6.54345 6.56881 6.61866 6.72658 6.75742 14.65518 50.00320 50.01772 50.03061 50.03888 50.04512 50.04715 50.05348 50.05655 50.07458 66.94656 66.95295 66.96244 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 B F F F O 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 1.002295 -0.473808 -0.507043 -0.351766 -0.876903 0.289368 0.338273 0.393111 0.385462 -0.844005 0.426375 -0.709988 0.387092 0.369327 0.335868 -0.713670 0.281162 -0.717775 0.374079 -0.730814 0.355119 -0.627360 0.271602 0.364910 -0.606129 0.340005 0.266549 -0.649664 0.359954 0.268374 -1.00000 -3.3806 0.8303 1.3431 3.7312 -133.7696 -110.9111 -97.8044 -2.4392 -2.8468 3.5710 -19.6079 3.2506 16.3573 -2.4392 -2.8468 3.5710 -52.2489 -10.4645 1.1798 -2.9577 39.4268 1.5324 -26.0745 30.9807 9.3665 -4.7891 -2775.4742 -1470.1513 -870.7677 -77.1577 14.1945 15.9133 6.7731 -17.4533 15.9416 -823.0648 -702.3389 -417.6429 1.8760 -13.5229 -52.1100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF1 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5028186 RMSD=1.938e-09 Dipole=-1.3508077,-0.2618809,-0.5114763 Quadrupole=-14.2899229,2.2370802,12.0528426,2.7540207,2.4965452,2.6245844 PG=C01 [X(B1F3H17O9)] 0 -1.1474744567 -1.4927996805 0.0592124249 0 -2.3380603889 -0.6886666506 0.1159760782 0 -0.3165094067 -1.0925365292 1.1541665709 0 -1.4980713925 -2.8355191981 0.1698337408 0 -0.4119386823 -1.2227768321 -1.1768610396 0 -0.7732358418 -1.7516307443 -1.8937926894 0 2.1334686223 1.7509450751 1.4767208902 0 0.1502502999 1.7572381529 0.3349638277 0 2.6958326426 -0.4539597066 -1.5481815073 0 -0.0238921934 1.5268592282 -1.4611532235 0 -0.9388231707 1.8447560179 -1.6001609603 0 2.8618132615 1.3859235617 -1.5377944645 0 3.0316333279 1.5228793509 -0.5813157683 0 -0.1203793735 0.5519093611 -1.4708477225 0 1.9468614152 1.6810994181 -1.6677168037 0 0.1506496787 1.6866684203 1.3153390379 0 0.0623519992 0.7291671776 1.4537085773 0 3.0438682728 1.4747265379 1.2770489553 0 3.0234999031 0.5083466572 1.4371109886 0 2.4790868028 -1.3924929357 -1.3610037331 0 1.5074029836 -1.4151919391 -1.3401793916 0 -2.6764196543 1.9034639516 1.4721967651 0 -2.7554449806 0.9425446307 1.3871243294 0 -1.7132974399 2.0298804219 1.5777351858 0 -2.81518837 1.8179349132 -1.3476691558 0 -2.8772966005 2.1140629239 -0.4170839502 0 -2.8682384195 0.8573694333 -1.2434740351 0 2.645449276 -1.3277812716 1.4090908502 0 2.7264387542 -1.4682058074 0.4394070652 0 1.6990171935 -1.447951405 1.5647006814 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1475,-1.4928,.0592;-2.3381,-.6887,.116;-.3165,-1.0925,1.1542;-1.4981,-2.8355,.1698;-.4119,-1.2228,-1.1769;-.7732,-1.7516,-1.8938;2.1335,1.7509,1.4767;.1502,1.7572,.335;2.6958,-.454,-1.5482;-.0239,1.5269,-1.4612;-.9388,1.8448,-1.6002;2.8618,1.3859,-1.5378;3.0316,1.5229,-.5813;-.1204,.5519,-1.4708;1.9469,1.6811,-1.6677;.1507,1.6867,1.3153;.0624,.7292,1.4537;3.0439,1.4747,1.277;3.0235,.5083,1.4371;2.4791,-1.3925,-1.361;1.5074,-1.4152,-1.3402;-2.6764,1.9035,1.4722;-2.7554,.9425,1.3871;-1.7133,2.0299,1.5777;-2.8152,1.8179,-1.3477;-2.8773,2.1141,-.4171;-2.8682,.8574,-1.2435;2.6454,-1.3278,1.4091;2.7264,-1.4682,.4394;1.699,-1.448,1.5647; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF1 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 11 19 19 19 16 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 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 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 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 738 A 660 A 660 941 738 61 61 1074.9419184553 30 30 30 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) -0.0345910586 0.000000 1.437827 0.000000 1.431656 2.308164 0.000000 1.392139 2.305961 2.324433 0.000000 1.463490 2.380472 2.336613 2.365208 0.000000 2.005312 2.760025 3.151676 2.441056 0.961360 0.000000 4.826572 5.272372 3.767203 5.994305 4.729019 5.663685 0.000000 3.510395 3.496011 3.001695 4.882382 3.388534 4.258209 2.288406 0.000000 4.293473 5.307032 4.096910 5.119788 3.222918 3.719924 3.785220 3.862075 0.000000 3.562624 3.570892 3.713052 4.885045 2.791398 3.390751 3.651784 1.819186 3.365727 0.000000 3.733140 3.364702 4.074467 5.034940 3.141106 3.612151 4.349135 2.222262 4.300874 0.978509 0.000000 5.187665 5.837599 4.846767 6.304377 4.201552 4.815035 3.122664 3.316274 1.847384 2.890161 3.828741 0.000000 5.193220 5.848997 4.589375 6.330726 4.444265 5.188645 2.257040 3.032633 2.226092 3.179680 4.111712 0.981044 0.000000 2.752607 2.995855 3.103767 4.008060 1.822346 2.431337 3.899446 2.187924 2.991455 0.979761 1.535586 3.097343 3.416026 0.000000 4.757188 5.211325 4.558391 5.970259 3.773245 4.385621 3.150744 2.691531 2.265772 1.987543 2.891111 0.970127 1.543383 2.363750 0.000000 3.656774 3.643400 2.822799 4.947792 3.872007 4.793119 1.990414 0.982912 4.388621 2.786559 3.116422 3.947306 3.453142 3.020591 3.482101 0.000000 2.888847 3.092210 1.884639 4.097590 3.309824 4.249509 2.309564 1.521922 4.164895 3.023271 3.401913 4.149386 3.686182 2.935616 3.768401 0.971469 0.000000 5.277944 5.915532 4.230612 6.358723 5.024022 5.918944 0.972108 3.056201 3.438442 4.112374 4.927179 2.822122 1.859029 4.291269 3.149232 2.901224 3.078394 0.000000 4.827030 5.650183 3.714640 5.764724 4.651008 5.533319 1.528979 3.321148 3.153628 4.327112 5.168270 3.105857 2.259068 4.282768 3.489191 3.107497 2.969416 0.979758 0.000000 3.896026 5.087411 3.772455 4.499286 2.901851 3.315184 4.248922 4.268558 0.981254 3.846758 4.713713 2.810219 3.067999 3.248075 3.134375 4.697410 4.273717 3.936908 3.426226 0.000000 3.002115 4.175622 3.106851 3.651075 1.935864 2.370863 4.283843 3.835659 1.542594 3.318910 4.083978 3.117648 3.395794 2.556607 3.144428 4.302801 3.806870 4.190732 3.702957 0.972172 0.000000 3.983567 2.944989 3.827053 5.053970 4.681748 5.320875 4.812308 3.050368 6.598578 3.972691 3.530166 6.324549 6.078127 4.125718 5.593141 2.839705 2.979964 5.739651 5.868276 6.743115 6.035504 0.000000 3.206216 2.109710 3.185001 4.163718 4.093246 4.685312 4.956109 3.195909 6.346863 3.989422 3.610813 6.348647 6.140181 3.906939 5.655900 3.000710 2.826649 5.824720 5.795449 6.356487 5.582919 0.967909 0.000000 3.877543 3.149217 3.446725 5.069578 4.456581 5.218721 3.858188 2.256463 5.948214 3.513113 3.276142 5.572508 5.237644 3.743747 4.904220 1.913360 2.204579 4.798878 4.977157 6.158321 5.545779 0.977100 1.518125 0.000000 3.965041 2.941591 4.579675 5.068752 3.879525 4.148448 5.698322 3.410097 5.964316 2.808725 1.893467 5.696589 5.904209 2.979931 4.774754 3.988112 4.160934 6.429268 6.600023 6.191637 5.397959 2.824574 2.872103 3.133221 0.000000 4.028474 2.903484 4.394171 5.171566 4.217790 4.642341 5.368996 3.139895 6.239703 3.094641 2.286892 5.892670 5.940701 3.339361 5.002403 3.514600 3.749578 6.191852 6.390287 6.471303 5.703800 1.911566 2.154639 2.311122 0.978539 0.000000 3.190817 2.125893 4.007759 4.184761 3.219449 3.408641 5.763247 3.523138 5.724624 2.930172 2.196543 5.761900 5.974098 2.774119 4.903438 4.043383 3.984920 6.456560 6.482278 5.802550 4.931544 2.916501 2.634393 3.266174 0.967655 1.504088 0.000000 4.029351 5.188061 2.982201 4.580152 4.005720 4.772431 3.121739 4.110610 3.084082 4.848985 5.653990 4.011875 3.498160 4.413286 4.359832 3.914042 3.302335 2.833765 1.874853 2.775840 2.976790 6.226333 5.858713 5.504635 6.878504 6.758841 6.497056 0.000000 3.892603 5.134339 3.148260 4.448449 3.538640 4.215670 3.433739 4.129303 2.231623 4.488526 5.345063 3.474724 3.175155 3.979235 3.868570 4.165955 3.599252 3.076241 2.233924 1.818899 2.157727 6.451797 6.063080 5.765731 6.685955 6.705824 6.288148 0.983140 0.000000 3.220407 4.355837 2.087392 3.753981 3.467420 4.262093 3.229462 3.766188 3.416386 4.579706 5.274132 4.359864 3.899627 4.064997 4.505653 3.505063 2.725956 3.230080 2.365932 3.028420 2.911377 5.512258 5.058482 4.872307 6.286968 6.128463 5.836109 0.966638 1.523907 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1124,1.6168,-.03;-2.3443,.8774,-.0836;-.3145,1.1864,-1.138;-1.3925,2.9774,-.1216;-.3801,1.2936,1.1952;-.706,1.8321,1.9219;1.9784,-1.7783,-1.5185;.0089,-1.6936,-.3564;2.6861,.3574,1.5255;-.1353,-1.4759,1.4439;-1.0644,-1.7468,1.5888;2.7544,-1.4884,1.4923;2.9074,-1.6227,.5326;-.18,-.4974,1.4658;1.8264,-1.7364,1.6283;.0034,-1.6114,-1.3359;-.0354,-.649,-1.4623;2.9041,-1.5529,-1.3251;2.9333,-.585,-1.4739;2.5175,1.3083,1.3513;1.5482,1.3824,1.3408;-2.8325,-1.6768,-1.4659;-2.8598,-.7142,-1.369;-1.8785,-1.8526,-1.5828;-2.9391,-1.6179,1.3561;-3.0258,-1.8992,.4229;-2.9423,-.6547,1.2634;2.6532,1.2681,-1.4209;2.7509,1.3924,-.4506;1.7129,1.4399,-1.5653; 0.5510771 0.3880318 0.3239981 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= 660 RedAO= T EigKep= 4.46D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 732 732 732 732 732 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50931463821 -1012.55277989848 -0.043465260267 -1012.55305050953 -0.000270611051 -1012.55347226212 -0.000421752592 -1012.55350236856 -0.000030106440 -1012.55350358321 -0.000001214645 -1012.55350369745 -0.000000114241 -1012.55350371638 -0.000000018936 -1012.55350371659 -0.000000000211 -1012.55350371668 -0.000000000084 -1012.55350372 10 1.009230376163e+03 -4.566845194411e+03 1.470153987134e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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5.41088 5.41566 5.41715 5.41960 5.43062 5.44080 5.44570 5.45114 5.45697 5.46112 5.48910 5.49219 5.50523 5.51976 5.53316 5.54689 5.55402 5.55560 5.56167 5.57323 5.58003 5.61649 5.64734 5.66356 5.69158 5.70285 5.71224 5.71361 5.71776 5.72180 5.72610 5.72995 5.73239 5.73778 5.75676 5.77180 5.78672 5.79275 5.80066 5.82238 5.83823 5.84745 5.86983 5.90199 5.90638 5.92248 5.94254 5.95731 5.96677 5.97750 6.00586 6.02501 6.06249 6.20679 6.53213 6.59549 6.63040 6.64760 6.67505 6.69323 6.76317 6.76339 6.76862 6.76996 6.77516 6.82760 6.84583 6.85510 6.88708 6.96913 6.98759 7.00883 7.04772 7.07191 7.08696 7.11141 7.11490 7.12196 7.12455 7.13435 7.14108 7.16116 7.17072 7.18779 7.19366 7.19948 7.20711 7.22444 7.23469 7.24767 7.25445 7.27347 7.33990 7.46004 7.48661 7.50112 7.54550 7.55307 7.77432 8.13670 8.18080 14.46655 14.47417 14.47659 14.48320 14.48703 14.48956 14.49512 14.49870 14.50243 14.50640 14.50798 14.51052 14.51439 14.51783 14.53413 14.54029 14.54143 14.56202 14.56356 14.56519 14.57788 14.58508 14.59038 14.59442 14.60640 14.65149 14.68308 14.76426 14.77736 14.79192 14.79462 14.80214 14.80512 14.81582 14.82637 14.88488 15.09981 15.19863 15.20240 15.20366 15.20738 15.21099 15.21216 15.21798 15.22728 16.11383 19.45494 19.47206 19.47941 19.48546 19.50133 19.51633 19.52228 19.54512 19.58134 19.60191 19.60715 19.67885 19.68706 19.74253 19.75135 50.13481 50.13526 50.14849 50.15813 50.16782 50.17729 50.18324 50.19056 50.27580 67.09776 67.18330 67.19799 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 B F F F O 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 1.218005 -0.440004 -0.486571 -0.503469 -0.947647 0.263345 0.303017 0.361210 0.376314 -0.739300 0.346653 -0.679703 0.374203 0.389906 0.292152 -0.645728 0.263238 -0.680945 0.357836 -0.758241 0.388005 -0.623571 0.264663 0.339166 -0.604322 0.327585 0.259228 -0.652864 0.360579 0.277260 -1.00000 -3.0911 0.6386 1.2937 3.4112 -131.1794 -109.6052 -96.8522 -1.9974 -2.6830 3.4338 -18.6338 2.9404 15.6934 -1.9974 -2.6830 3.4338 -47.0233 -12.0618 1.2910 -2.7494 37.0070 1.5766 -24.8520 29.5656 8.8512 -4.6079 -2732.1810 -1462.4200 -867.5908 -71.9837 15.8146 19.2951 8.0917 -17.2716 13.7371 -807.6852 -688.4953 -411.4107 2.0425 -12.7665 -49.0661 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-172 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF1 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5535037 RMSD=3.096e-09 Dipole=-1.2328909,-0.1923682,-0.4940451 Quadrupole=-13.6057507,2.0416481,11.5641025,2.3745184,2.3617222,2.5296704 PG=C01 [X(B1F3H17O9)] 0 -1.1474744567 -1.4927996805 0.0592124249 0 -2.3380603889 -0.6886666506 0.1159760782 0 -0.3165094067 -1.0925365292 1.1541665709 0 -1.4980713925 -2.8355191981 0.1698337408 0 -0.4119386823 -1.2227768321 -1.1768610396 0 -0.7732358418 -1.7516307443 -1.8937926894 0 2.1334686223 1.7509450751 1.4767208902 0 0.1502502999 1.7572381529 0.3349638277 0 2.6958326426 -0.4539597066 -1.5481815073 0 -0.0238921934 1.5268592282 -1.4611532235 0 -0.9388231707 1.8447560179 -1.6001609603 0 2.8618132615 1.3859235617 -1.5377944645 0 3.0316333279 1.5228793509 -0.5813157683 0 -0.1203793735 0.5519093611 -1.4708477225 0 1.9468614152 1.6810994181 -1.6677168037 0 0.1506496787 1.6866684203 1.3153390379 0 0.0623519992 0.7291671776 1.4537085773 0 3.0438682728 1.4747265379 1.2770489553 0 3.0234999031 0.5083466572 1.4371109886 0 2.4790868028 -1.3924929357 -1.3610037331 0 1.5074029836 -1.4151919391 -1.3401793916 0 -2.6764196543 1.9034639516 1.4721967651 0 -2.7554449806 0.9425446307 1.3871243294 0 -1.7132974399 2.0298804219 1.5777351858 0 -2.81518837 1.8179349132 -1.3476691558 0 -2.8772966005 2.1140629239 -0.4170839502 0 -2.8682384195 0.8573694333 -1.2434740351 0 2.645449276 -1.3277812716 1.4090908502 0 2.7264387542 -1.4682058074 0.4394070652 0 1.6990171935 -1.447951405 1.5647006814