Gaussian 16 GINC-CIBELES2-196 LAMSABHI Optimization basicity/ CONF131 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.5145,-3.5188,-2.3421;-1.0592,-4.3626,-2.3051;-2.3529,-3.6795,-2.7803;1.3249,.1105,-1.4089;2.3692,.5351,2.4619;.996,-1.3915,1.655;-.3725,4.4654,.4725;-.2594,5.0951,1.1872;.3395,.358,-1.4887;-.2463,-.4915,-1.2232;-.3951,4.9742,-.3404;.1599,1.0489,-.7662;1.9103,.253,1.6672;1.2398,.9356,1.4552;2.7346,-.2844,-.9503;3.5253,.0896,-1.3452;.4089,-2.1411,1.4548;-.0549,-2.3501,2.2684;-1.0206,-1.5118,-.645;-1.2406,-2.2586,-1.2506;-.5031,-1.8708,.1278;-2.2647,.3786,1.147;-3.1737,.6829,1.1125;-2.1877,-.351,.5148;-.0886,1.793,.5987;-.1734,2.7718,.5699;-.9529,1.4154,.8987;2.7715,-.1296,.0099; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228749/Gau-8393.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228749/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/g #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 basicity/ CONF131 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 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 (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 1 1 1 4 4 5 6 6 7 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 9 15 13 13 17 8 11 26 10 12 19 25 14 28 25 16 28 18 21 20 21 23 24 27 26 27 0.9595 0.9595 1.6896 1.0192 1.5341 0.9601 1.8816 0.973 0.9592 0.9593 1.708 1.0655 1.0157 1.4053 1.5743 0.9801 1.9066 1.7981 0.9598 0.9732 0.9596 1.6327 0.9863 0.997 0.9593 0.9684 1.6904 0.983 0.9897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 5 5 5 6 6 14 13 4 4 16 6 6 18 10 10 20 23 23 24 12 12 12 14 14 26 22 13 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 14 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 27 28 3 20 20 11 26 26 10 12 12 6 14 28 14 28 28 25 16 28 28 18 21 21 20 21 21 24 27 27 14 26 27 26 27 27 25 15 106.5522 123.6481 124.1679 106.6181 126.4926 125.237 108.5668 106.2861 105.5399 119.6341 107.5475 124.233 105.9584 92.2043 105.1117 160.1503 122.2595 106.7908 108.2243 106.5598 112.1367 117.0796 114.8342 107.1219 108.6054 106.9038 122.3802 107.7311 94.0703 117.3202 102.7276 123.5366 108.5932 108.2684 162.9777 150.7356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 13 9 9 1 17 7 9 13 9 9 1 17 7 4 6 10 12 20 21 26 4 6 10 12 20 21 26 15 17 19 25 19 19 25 15 17 19 25 19 19 25 2 9 5 6 16 4 23 2 9 5 6 16 4 23 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.2128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.7956 171.5298 165.3202 176.0336 172.3794 178.4928 193.4275 183.3011 174.2288 182.8256 179.4294 189.0254 177.9068 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 2 2 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 14 14 28 28 5 6 28 5 6 14 13 13 13 4 16 6 6 18 18 23 23 24 12 14 26 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 22 22 22 25 25 25 19 19 19 19 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 14 14 14 28 28 28 25 25 25 28 28 19 19 19 19 24 27 27 27 27 27 10 21 10 21 12 14 27 12 14 27 16 28 16 28 20 21 20 21 14 26 27 14 26 27 18 21 18 21 18 21 25 25 25 15 15 15 12 26 27 13 13 10 20 10 20 27 25 25 22 22 22 103.6172 -14.8328 -104.8143 136.7357 -159.587 -43.1277 85.8854 4.5984 121.0577 -109.9292 155.9192 -80.7156 -94.4904 28.8747 -84.598 36.9785 164.1975 -74.226 -26.9489 104.2234 -135.8314 84.6401 -144.1876 -24.2424 36.0215 162.4458 -85.285 41.1393 169.1916 -64.384 179.6189 -51.3457 45.469 -165.1705 66.1689 -41.0122 -20.9172 -147.7284 83.9735 11.3422 144.6814 20.809 145.9502 141.6069 -93.252 133.2199 -137.9424 -13.5936 28.5972 -70.1897 153.3514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 598.7043927263 28 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= 312 RedAO= T EigKep= 1.83D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 28 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00069 0.00183 0.00193 0.00238 0.00270 0.00331 0.00444 0.00494 0.00598 0.00658 0.00971 0.01095 0.01115 0.01123 0.01159 0.01255 0.01385 0.01738 0.01856 0.02112 0.02356 0.02763 0.03051 0.03253 0.03591 0.03813 0.04227 0.04646 0.04838 0.05327 0.05493 0.05653 0.06520 0.06605 0.06829 0.07395 0.07492 0.07904 0.08430 0.08616 0.08862 0.09390 0.10061 0.10403 0.11083 0.11576 0.12686 0.13277 0.14457 0.14892 0.15668 0.15935 0.16027 0.16306 0.17164 0.17694 0.18450 0.35652 0.40091 0.40663 0.46203 0.49066 0.49721 0.50110 0.50810 0.50959 0.51908 0.53680 0.55387 0.55549 0.55568 0.55576 0.55592 0.55622 0.55637 0.58049 1.53130 -2.96289118e-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 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 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 1.81990 1.81983 3.27490 1.92000 2.93128 1.82080 3.57007 1.84182 1.82003 1.82016 3.28493 1.97031 1.92374 2.79989 2.98093 1.85693 3.56563 3.44280 1.81807 1.84469 1.81748 3.20417 1.85822 1.87167 1.81673 1.83968 3.25122 1.85767 1.86659 1.86069 2.20771 2.21461 1.85909 2.21365 2.20111 1.90594 1.85694 1.85436 2.07776 1.86973 2.15615 1.89127 1.58155 1.86035 2.78338 2.25747 1.90478 1.90791 1.87874 2.03646 2.21291 2.04861 1.86374 1.89904 1.89030 2.33409 1.97256 1.63827 2.06360 1.78558 2.11873 1.92993 1.89263 2.75620 2.59064 3.19265 2.82869 2.98324 2.89820 3.13639 2.90535 3.16701 3.39669 3.12666 3.04052 3.19115 3.12736 3.31433 3.12467 0.96104 -1.15661 -2.19633 1.96920 -2.83149 -0.84736 1.42777 0.46264 2.44678 -1.56128 2.49670 -1.42622 -1.85939 0.50087 -1.59433 0.56089 2.74045 -1.38751 -0.48565 1.75870 -2.42093 1.48144 -2.55740 -0.45385 0.12369 2.75035 -2.03976 0.58690 2.38723 -1.26929 3.06552 -0.95550 0.72623 -2.91347 1.16829 -0.74085 -0.26507 -2.47529 1.56207 0.21084 2.76558 0.55401 2.77038 3.00091 -1.06590 2.76991 -2.78541 -0.14127 0.48796 -1.23908 2.68137 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 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 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00006 -0.00001 0.00009 0.00000 0.00008 0.00000 0.00001 0.00001 0.00002 0.00004 0.00003 -0.00011 -0.00009 0.00001 -0.00030 -0.00009 0.00000 0.00001 0.00000 0.00022 -0.00000 -0.00002 0.00000 -0.00000 0.00006 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00003 -0.00007 -0.00006 -0.00002 0.00000 0.00003 -0.00005 0.00011 -0.00009 -0.00010 -0.00022 -0.00005 0.00000 -0.00002 -0.00011 0.00012 -0.00017 0.00008 -0.00002 0.00000 0.00006 0.00004 0.00017 -0.00016 -0.00003 -0.00010 0.00017 -0.00002 -0.00007 0.00023 0.00004 0.00005 0.00002 0.00001 -0.00005 0.00004 0.00000 0.00006 0.00002 0.00001 -0.00005 -0.00001 -0.00010 0.00000 0.00114 0.00119 0.00136 0.00141 -0.00020 -0.00019 -0.00004 -0.00012 -0.00010 0.00004 0.00043 0.00002 0.00031 -0.00010 0.00020 0.00012 0.00031 0.00022 0.00000 -0.00008 -0.00021 -0.00007 -0.00014 -0.00027 0.00010 0.00010 0.00016 0.00015 0.00022 0.00021 -0.00016 -0.00022 -0.00014 -0.00021 -0.00029 -0.00027 0.00016 0.00028 0.00022 0.00025 -0.00014 -0.00015 -0.00035 -0.00017 -0.00037 0.00024 0.00034 0.00063 -0.00027 -0.00049 -0.00049 -0.00001 -0.00001 0.00011 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00008 0.00001 0.00000 -0.00006 -0.00002 -0.00001 0.00003 0.00017 -0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00000 -0.00001 -0.00000 0.00007 -0.00001 -0.00001 0.00003 -0.00000 -0.00002 0.00003 -0.00006 -0.00008 0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00007 -0.00000 0.00005 0.00004 0.00004 0.00003 0.00001 -0.00001 0.00005 0.00015 -0.00002 -0.00003 -0.00001 -0.00005 0.00002 0.00004 0.00001 0.00002 0.00005 -0.00005 -0.00010 -0.00001 -0.00002 0.00004 -0.00005 0.00013 -0.00003 -0.00007 0.00000 0.00002 0.00006 -0.00001 -0.00002 -0.00013 -0.00016 0.00010 0.00007 -0.00034 -0.00046 -0.00032 0.00058 0.00046 0.00060 0.00011 0.00003 0.00014 0.00005 -0.00010 -0.00008 -0.00012 -0.00010 -0.00003 -0.00003 -0.00006 0.00000 -0.00000 -0.00003 -0.00037 -0.00008 -0.00040 -0.00010 -0.00037 -0.00008 -0.00008 -0.00008 -0.00010 0.00006 0.00007 0.00006 0.00007 0.00010 0.00001 -0.00002 -0.00010 0.00017 0.00020 0.00047 0.00050 0.00039 -0.00006 0.00041 -0.00016 -0.00012 -0.00020 -0.00000 -0.00000 0.00018 -0.00001 0.00008 0.00000 0.00009 -0.00001 0.00000 0.00000 0.00010 0.00005 0.00003 -0.00016 -0.00011 -0.00000 -0.00027 0.00008 -0.00000 0.00000 -0.00000 0.00025 -0.00001 -0.00002 -0.00001 -0.00001 0.00013 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00007 -0.00005 0.00000 -0.00006 -0.00005 -0.00002 -0.00000 0.00006 -0.00003 0.00009 -0.00010 -0.00008 -0.00021 -0.00011 0.00000 0.00003 -0.00007 0.00016 -0.00014 0.00010 -0.00004 0.00005 0.00021 0.00002 0.00013 -0.00017 -0.00008 -0.00007 0.00021 -0.00001 -0.00004 0.00028 -0.00002 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00013 0.00003 -0.00005 0.00001 -0.00002 0.00005 -0.00011 -0.00001 0.00101 0.00103 0.00147 0.00148 -0.00054 -0.00064 -0.00036 0.00046 0.00036 0.00064 0.00054 0.00005 0.00045 -0.00004 0.00010 0.00003 0.00019 0.00012 -0.00003 -0.00011 -0.00027 -0.00006 -0.00014 -0.00030 -0.00027 0.00002 -0.00024 0.00005 -0.00015 0.00014 -0.00025 -0.00030 -0.00025 -0.00015 -0.00022 -0.00021 0.00023 0.00038 0.00023 0.00023 -0.00023 0.00001 -0.00015 0.00030 0.00013 0.00063 0.00027 0.00104 -0.00044 -0.00061 -0.00069 1.81990 1.81982 3.27508 1.92000 2.93136 1.82080 3.57016 1.84181 1.82003 1.82016 3.28503 1.97037 1.92377 2.79973 2.98082 1.85693 3.56537 3.44288 1.81806 1.84469 1.81747 3.20443 1.85821 1.87165 1.81672 1.83968 3.25134 1.85766 1.86658 1.86069 2.20771 2.21462 1.85909 2.21358 2.20106 1.90595 1.85688 1.85431 2.07774 1.86973 2.15620 1.89124 1.58163 1.86025 2.78330 2.25726 1.90467 1.90791 1.87877 2.03638 2.21307 2.04846 1.86384 1.89900 1.89036 2.33430 1.97258 1.63840 2.06342 1.78549 2.11866 1.93015 1.89263 2.75615 2.59092 3.19263 2.82865 2.98325 2.89818 3.13638 2.90534 3.16714 3.39672 3.12661 3.04053 3.19113 3.12741 3.31421 3.12466 0.96205 -1.15559 -2.19486 1.97068 -2.83204 -0.84800 1.42740 0.46310 2.44714 -1.56064 2.49725 -1.42617 -1.85894 0.50083 -1.59423 0.56093 2.74064 -1.38739 -0.48568 1.75859 -2.42120 1.48137 -2.55755 -0.45415 0.12342 2.75037 -2.03999 0.58695 2.38708 -1.26916 3.06528 -0.95579 0.72599 -2.91362 1.16806 -0.74105 -0.26484 -2.47491 1.56230 0.21106 2.76534 0.55402 2.77023 3.00121 -1.06577 2.77054 -2.78514 -0.14023 0.48752 -1.23969 2.68068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001550 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.481359e-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 1 1 1 4 4 5 6 6 7 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 9 15 13 13 17 8 11 26 10 12 19 25 14 28 25 16 28 18 21 20 21 23 24 27 26 27 0.9631 0.963 1.733 1.016 1.5512 0.9635 1.8892 0.9746 0.9631 0.9632 1.7383 1.0426 1.018 1.4816 1.5774 0.9826 1.8869 1.8219 0.9621 0.9762 0.9618 1.6956 0.9833 0.9904 0.9614 0.9735 1.7205 0.983 0.9878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 4 4 10 5 5 5 6 6 14 13 4 4 16 6 6 18 10 10 20 23 23 24 12 12 12 14 14 26 22 13 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 14 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 27 28 3 20 20 11 26 26 10 12 12 6 14 28 14 28 28 25 16 28 28 18 21 21 20 21 21 24 27 27 14 26 27 26 27 27 25 15 106.6097 126.4926 126.888 106.5181 126.8329 126.1146 109.2025 106.395 106.2469 119.0466 107.1277 123.538 108.3618 90.6159 106.5902 159.4759 129.3435 109.1361 109.3152 107.6437 116.6803 126.7906 117.3765 106.7846 108.807 108.3065 133.7333 113.0193 93.866 118.2353 102.306 121.3946 110.5769 108.4398 157.9184 148.4328 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 13 9 9 1 17 7 9 13 9 9 1 17 4 6 10 12 20 21 26 4 6 10 12 20 21 15 17 19 25 19 19 25 15 17 19 25 19 19 2 9 5 6 16 4 23 2 9 5 6 16 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 182.9251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 162.0721 170.927 166.0544 179.7019 166.4645 181.4562 194.616 179.1447 174.2091 182.8396 179.1845 189.897 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 2 2 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 14 14 28 28 5 6 28 5 6 14 13 13 13 4 16 6 6 18 18 23 23 24 12 14 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 22 22 22 25 25 19 19 19 19 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 14 14 14 28 28 28 25 25 25 28 28 19 19 19 19 24 27 27 27 27 10 21 10 21 12 14 27 12 14 27 16 28 16 28 20 21 20 21 14 26 27 14 26 27 18 21 18 21 18 21 25 25 25 15 15 15 12 26 27 13 13 10 20 10 20 27 25 25 22 22 55.0635 -66.2691 -125.8405 112.8268 -162.2327 -48.55 81.805 26.5075 140.1902 -89.4548 143.0505 -81.7163 -106.5354 28.6978 -91.3485 32.1367 157.0164 -79.4984 -27.8255 100.7661 -138.7091 84.88 -146.5284 -26.0035 7.0869 157.5834 -116.8695 33.6271 136.7784 -72.7251 175.6416 -54.7458 41.6101 -166.9296 66.9379 -42.4475 -15.1871 -141.8237 89.5003 12.08 158.4559 31.7424 158.7314 171.9396 -61.0715 158.7043 -159.5925 -8.0945 27.9581 -70.9938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0242732039 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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5.129922 6.209097 0.000000 9.533778 10.167373 10.052407 5.854968 5.358163 6.697827 0.963120 0.000000 4.561064 4.943464 5.321371 1.016022 4.456674 3.669349 4.654850 5.525551 0.000000 3.636179 4.105327 4.388753 1.678174 4.659161 3.309031 5.306597 6.147446 1.042645 0.000000 8.942057 9.538150 9.438810 5.373621 5.979868 6.941311 0.963189 1.543644 4.925451 5.632483 0.000000 5.249274 5.743212 5.941966 1.628652 3.958201 3.575043 3.721511 4.564467 1.018000 1.648439 4.088641 0.000000 6.716083 7.113501 7.497900 3.139212 0.963527 1.889199 4.897524 5.290815 3.532397 3.704357 5.681139 3.108532 0.000000 6.656591 7.145442 7.383548 3.000159 1.565775 2.388361 3.980006 4.409056 3.149372 3.404905 4.772219 2.488973 0.982646 0.000000 5.884441 5.971421 6.806232 1.551167 3.503444 3.251914 5.782200 6.460749 2.549107 3.015955 6.222406 2.904911 2.766184 3.071260 0.000000 6.607573 6.596225 7.544568 2.285588 4.035542 4.101177 6.216626 6.867299 3.291172 3.864134 6.597143 3.661187 3.448210 3.796827 0.962080 0.000000 4.630034 5.023994 5.351578 3.659275 3.477284 0.974649 6.845592 7.393339 3.817145 3.212937 7.524338 3.901438 2.832389 3.226671 3.673449 4.543775 0.000000 5.080891 5.473389 5.716469 4.617126 3.859961 1.563065 7.539105 8.016432 4.764998 4.122379 8.265676 4.801193 3.408583 3.868356 4.532836 5.357959 0.961767 0.000000 2.716278 3.378393 3.383746 3.006994 5.093439 3.137503 6.260297 7.029024 2.513660 1.481638 6.664773 2.877616 4.192134 4.002491 4.036756 4.942364 2.659642 3.377001 0.000000 1.733003 2.432263 2.436023 3.605406 5.987604 3.886061 7.123030 7.922528 3.144716 2.121810 7.459481 3.685522 5.082312 4.955686 4.609592 5.451081 3.246606 3.856538 0.983326 0.000000 3.182416 3.735287 3.890349 3.142874 4.520252 2.304124 6.525766 7.221065 2.923105 2.005934 7.043689 3.201243 3.671347 3.676007 3.817139 4.744347 1.695576 2.398595 0.990444 1.604949 0.000000 5.103822 5.951155 5.420485 4.345513 4.894403 3.890326 4.703711 5.272636 3.615730 3.150898 5.217500 3.090105 4.264064 3.604501 5.424200 6.343538 3.888301 4.357994 2.809091 3.571816 3.073842 0.000000 5.454304 6.362013 5.611444 5.254926 5.737160 4.739415 5.139416 5.642188 4.467369 3.973263 5.592752 3.956126 5.166328 4.492177 6.377691 7.294996 4.667854 5.026478 3.488554 4.101789 3.810913 0.961372 0.000000 4.135247 4.983688 4.476423 3.992254 5.087713 3.641829 5.346535 6.003177 3.259638 2.564134 5.804853 3.007905 4.342385 3.827220 5.115324 6.053392 3.433501 3.951898 1.924750 2.616640 2.305696 0.973518 1.568412 0.000000 6.338890 6.949452 6.945845 2.984178 3.356368 3.617364 2.721081 3.390627 2.576389 2.940964 3.377175 1.577440 2.763682 1.821852 3.825780 4.564596 4.157798 4.891962 3.719108 4.656851 3.842879 2.661801 3.463581 3.062834 0.000000 7.162556 7.778688 7.736013 3.639909 3.875648 4.537245 1.738309 2.440621 3.227702 3.745145 2.433752 2.218537 3.444887 2.480203 4.453425 5.070406 5.124916 5.838859 4.613495 5.520579 4.807025 3.276899 3.923411 3.814982 0.983035 0.000000 5.985324 6.696002 6.492044 3.509512 3.832612 3.656164 3.188620 3.799659 2.919344 2.966995 3.811224 2.031785 3.242214 2.357913 4.477654 5.301739 4.039017 4.685771 3.385532 4.311491 3.561765 1.720471 2.484171 2.284224 0.987755 1.598840 0.000000 6.312483 6.488856 7.209389 2.086089 2.549016 2.684384 5.522385 6.097470 2.938335 3.331105 6.092016 2.998200 1.886851 2.363173 0.976168 1.581068 3.317894 4.100080 4.192704 4.893555 3.813769 5.204157 6.164856 5.015711 3.516836 4.159662 4.178596 0.000000 H19O9(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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3775,-1.1664,-.8537;4.9318,-.5778,-1.3769;4.8932,-1.9649,-.6989;-.0044,1.0261,-1.623;-1.8342,2.4343,1.6972;.5525,1.6805,1.6773;-4.3152,-1.3982,-.6421;-5.1257,-1.3822,-.1222;.0268,.0133,-1.5489;.8575,-.2637,-.9829;-4.5156,-1.8882,-1.4468;-.7907,-.2605,-1.0077;-1.2253,1.9738,1.1094;-1.63,1.1038,.8974;-.1549,2.55,-1.3754;-.4082,3.2457,-1.9898;1.482,1.3882,1.7012;1.8207,1.5654,2.5837;1.8632,-.6492,.0346;2.7763,-.8347,-.2798;1.8968,.0867,.6966;-.1206,-2.1374,1.3539;-.0541,-3.0196,1.7302;.7505,-1.8914,.9954;-1.8529,-.5318,.1266;-2.7424,-.8566,-.1373;-1.4116,-1.2324,.6651;-.6072,2.6924,-.5221; 0.8341138 0.4521919 0.3902302 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 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= 312 RedAO= T EigKep= 1.92D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 -8.18996667e-01 -3.90572769e-01 -1.07806926e-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 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.000388395 0.002750498 0.001300846 0.002266994 -0.003445367 -0.000181839 -0.003318103 -0.000600467 -0.002128279 -0.002368301 0.000451467 -0.000668275 0.001784476 0.000838138 0.002775038 0.002285690 0.002155361 0.001468378 0.000168572 -0.003365493 0.000187810 0.000274054 0.002633525 0.003168479 0.000642450 0.000218479 -0.000458300 0.000924865 0.001966332 -0.000802861 -0.000424358 0.002238994 -0.003444335 0.000498663 -0.000913116 -0.001370192 0.000041058 -0.003780377 -0.003584523 -0.001552097 0.002669453 0.000035700 -0.001284758 -0.000628160 -0.000631396 0.003384319 0.000156965 -0.001450247 0.000097218 -0.000435703 -0.002410602 -0.001033326 -0.001512646 0.003324787 -0.001924978 -0.000337849 0.001294440 -0.000025024 0.000236853 0.000339049 -0.000765516 -0.000593761 -0.000584798 0.002456442 0.000712869 0.000863705 -0.003775503 0.000860594 0.000887493 0.000112767 -0.003703545 -0.002899654 0.000961532 -0.000311812 0.000740890 -0.000148065 0.000377691 0.000414391 -0.000354338 0.001005190 0.000383673 0.000686870 0.000355885 0.003430620 0.003780377 0.001784705 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.657795767221 -688.657796476190 -0.000000708969 -688.657796479620 -0.000000003430 -688.657796483724 -0.000000004105 -688.657796483879 -0.000000000154 -688.657796483886 -0.000000000007 -688.657796484 6 6.864438760372e+02 -2.803229174143e+03 8.347792829472e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT10816.700S Tue Aug 1 12:15:11 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.614142 0.304002 0.308523 0.434329 0.333350 0.362127 -0.626608 0.311949 -0.536041 0.479142 0.304983 0.378225 -0.694761 0.363374 -0.623106 0.322177 -0.617509 0.284167 -0.886856 0.526874 0.429110 -0.612469 0.313246 0.330052 -0.890848 0.549818 0.414680 0.352214 1.00000 -19.30725 -19.27032 -19.27000 -19.26836 -19.26593 -19.26204 -19.25851 -19.24963 -19.24774 -1.21502 -1.16362 -1.16091 -1.15839 -1.15406 -1.14691 -1.14597 -1.13363 -1.12969 -0.71629 -0.70640 -0.69249 -0.68310 -0.67982 -0.67907 -0.67748 -0.67585 -0.66351 -0.66105 -0.58542 -0.56765 -0.55752 -0.54472 -0.52804 -0.52215 -0.51881 -0.51144 -0.49948 -0.47193 -0.46917 -0.46486 -0.46176 -0.46110 -0.45688 -0.44442 -0.44101 -0.12264 -0.10072 -0.09471 -0.07798 -0.07135 -0.06103 -0.03680 -0.02152 -0.01810 -0.01383 -0.00808 -0.00125 0.00225 0.00635 0.01282 0.01932 0.02837 0.03996 0.04535 0.04874 0.05369 0.06399 0.06661 0.07190 0.07728 0.07836 0.08362 0.09416 0.09827 0.10205 0.10704 0.11604 0.12006 0.12667 0.12713 0.12878 0.14366 0.14922 0.15513 0.15853 0.16110 0.17193 0.17466 0.18226 0.19194 0.20260 0.21354 0.22340 0.24924 0.26474 0.27482 0.29643 0.31883 0.36266 0.36614 0.36974 0.37999 0.38757 0.39150 0.40316 0.40854 0.41211 0.41544 0.42352 0.44188 0.44792 0.45962 0.48391 0.49818 0.50788 0.52046 0.53131 0.55793 0.56875 0.76735 0.78434 0.78982 0.79664 0.80813 0.82757 0.83732 0.85593 0.85735 0.86457 0.87021 0.89002 0.89585 0.90220 0.90999 0.91853 0.92612 0.93370 0.94158 0.95165 0.95638 0.96363 0.98333 0.99806 1.01184 1.02311 1.05354 1.06671 1.10006 1.12327 1.12638 1.13433 1.14662 1.15211 1.15873 1.17476 1.18672 1.20324 1.21016 1.22647 1.25803 1.27314 1.27522 1.28232 1.29836 1.30385 1.32653 1.34810 1.35442 1.36018 1.36864 1.37896 1.39469 1.41110 1.41677 1.45129 1.45349 1.46947 1.47979 1.51599 1.51722 1.53463 1.54296 1.54802 1.56955 1.59431 1.60599 1.63277 1.67486 1.70843 1.74943 1.76673 1.80458 1.84782 1.85361 1.89479 1.90518 1.91820 1.92146 1.94958 1.95358 2.03327 2.09446 2.10919 2.12682 2.13919 2.14765 2.19188 2.19589 2.21991 2.22772 2.24454 2.26028 2.28200 2.29594 2.32147 2.35581 2.35870 2.40413 2.43382 2.44066 2.50521 2.51578 2.54073 2.59166 2.61291 2.63281 2.65290 2.66058 2.69142 2.71969 2.74095 2.93754 2.93954 2.94455 2.96921 2.97763 2.98785 2.99963 3.00170 3.00628 3.00917 3.01870 3.02245 3.03693 3.04163 3.05633 3.09091 3.14513 3.15199 3.16194 3.16774 3.18326 3.19060 3.19610 3.21258 3.24113 3.25122 3.43679 3.55865 3.56358 3.56997 3.57988 3.59243 3.60962 3.61469 3.62562 3.69365 3.72534 3.73077 3.73587 3.76961 3.78604 3.79101 3.81654 3.82237 3.84613 4.79732 4.80252 4.82574 4.84116 4.84932 4.88606 4.89022 4.92610 5.02149 5.20627 5.24111 5.24845 5.25650 5.26348 5.31186 5.31753 5.36305 5.48623 5.49284 5.51375 5.51937 5.54587 5.55820 5.57116 5.59097 5.60344 5.64853 49.72577 49.72871 49.73536 49.75998 49.76284 49.78328 49.79208 49.82640 49.84468 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.627250 0.308228 0.308197 0.434994 0.330492 0.361522 -0.627147 0.309768 -0.531767 0.465453 0.306872 0.399112 -0.687210 0.362406 -0.643548 0.340597 -0.666845 0.316751 -0.886199 0.540583 0.434568 -0.666306 0.333955 0.347092 -0.889339 0.549807 0.420974 0.354239 1.00000 -5.21721408e-01 -2.90805054e-01 -7.82428865e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3261 -0.7392 -0.0199 1.5183 11.6347 -29.0443 -42.2566 -4.0576 -1.5322 0.4860 31.5234 -9.1555 -22.3679 -4.0576 -1.5322 0.4860 3.1697 3.5073 13.6851 -19.4726 -99.0106 -49.2008 1.9905 23.6381 3.0154 -8.4420 -69.4901 -604.5005 -428.1294 50.2791 -150.3963 -92.3489 -89.3891 44.0259 14.8011 -252.7293 -277.5029 -102.6542 122.9868 25.3528 22.8537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6577965 5.123E-9 7.969E-6 -5.1450758,16.9962814,-11.8512056,7.4929472,5.5350668,11.486454 C01 [X(H19O9)] -0.1629565 0.5672912 0.0919122 -0.000007595 -0.000019264 -0.000015347 0.000003231 0.000006404 0.000006870 0.000002704 0.000007268 0.000005165 -0.000006243 0.000003049 0.000002819 -0.000000930 -0.000000790 -0.000002318 -0.000004829 -0.000001762 -0.000007000 0.000002605 0.000023762 -0.000002455 -0.000001393 -0.000009623 0.000002660 0.000007289 0.000002003 -0.000001118 -0.000010651 -0.000010586 0.000002395 -0.000001377 -0.000009997 -0.000000917 -0.000001280 0.000004774 0.000001470 0.000003203 0.000006075 0.000000838 0.000010316 -0.000007257 0.000008014 0.000019175 -0.000000009 -0.000001558 -0.000002666 -0.000001671 0.000002352 0.000009480 0.000002958 0.000017758 -0.000002463 -0.000001338 -0.000009353 0.000008447 0.000009736 0.000000271 0.000002031 0.000007068 0.000006743 -0.000006098 -0.000002537 -0.000001698 -0.000023744 -0.000005416 -0.000008997 0.000007733 -0.000002196 0.000003014 0.000010194 0.000004504 0.000004100 -0.000014025 0.000003757 -0.000001450 0.000000609 -0.000007462 -0.000002102 0.000014275 -0.000003451 -0.000002629 -0.000018000 0.000002002 -0.000007529 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.807,-3.563,-2.2862;-1.2379,-4.1153,-2.8326;-2.7091,-3.8651,-2.4353;1.3815,.1156,-1.3371;2.2779,.6554,2.5694;1.0663,-1.3633,1.7196;-.244,4.5609,.4007;-.1864,5.1897,1.128;.3988,.3427,-1.4597;-.1785,-.4917,-1.2198;-.4659,5.0712,-.3855;.1785,1.0513,-.7628;1.8593,.351,1.7566;1.1745,1.0141,1.5179;2.7931,-.2144,-.785;3.6564,-.0205,-1.1627;.5878,-2.1573,1.4187;.4655,-2.7305,2.1812;-1.007,-1.5672,-.6264;-1.2973,-2.2946,-1.221;-.482,-1.9544,.1189;-2.3221,.3734,.9213;-3.2634,.4606,1.096;-2.1846,-.4209,.3756;-.1345,1.8469,.5629;-.1886,2.8273,.5151;-1.0234,1.4967,.8136;2.812,-.0332,.174; Gaussian 16 GINC-CIBELES2-196 LAMSABHI Optimization basicity/ CONF131 gas EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.807,-3.563,-2.2862;-1.2379,-4.1153,-2.8326;-2.7091,-3.8651,-2.4353;1.3815,.1156,-1.3371;2.2779,.6554,2.5694;1.0663,-1.3633,1.7196;-.244,4.5609,.4007;-.1864,5.1897,1.128;.3988,.3427,-1.4597;-.1785,-.4917,-1.2198;-.4659,5.0712,-.3855;.1785,1.0513,-.7628;1.8593,.351,1.7566;1.1745,1.0141,1.5179;2.7931,-.2144,-.785;3.6564,-.0205,-1.1627;.5878,-2.1573,1.4187;.4655,-2.7305,2.1812;-1.007,-1.5672,-.6264;-1.2973,-2.2946,-1.221;-.482,-1.9544,.1189;-2.3221,.3734,.9213;-3.2634,.4606,1.096;-2.1846,-.4209,.3756;-.1345,1.8469,.5629;-.1886,2.8273,.5151;-1.0234,1.4967,.8136;2.812,-.0332,.174; Optimization basicity/ CONF131 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/gas/CONF131/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 1 1 1 4 4 5 6 6 7 7 7 9 9 10 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 9 15 13 13 17 8 11 26 10 12 19 25 14 28 25 16 28 18 21 20 21 23 24 27 26 27 0.9631 0.963 1.733 1.016 1.5512 0.9635 1.8892 0.9746 0.9631 0.9632 1.7383 1.0426 1.018 1.4816 1.5774 0.9826 1.8869 1.8219 0.9621 0.9762 0.9618 1.6956 0.9833 0.9904 0.9614 0.9735 1.7205 0.983 0.9878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 5 5 5 6 6 14 13 4 4 16 6 6 18 10 10 20 23 23 24 12 12 12 14 14 26 22 13 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 14 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 27 28 3 20 20 11 26 26 10 12 12 6 14 28 14 28 28 25 16 28 28 18 21 21 20 21 21 24 27 27 14 26 27 26 27 27 25 15 106.6097 126.4926 126.888 106.5181 126.8329 126.1146 109.2025 106.395 106.2469 119.0466 107.1277 123.538 108.3618 90.6159 106.5902 159.4759 129.3435 109.1361 109.3152 107.6437 116.6803 126.7906 117.3765 106.7846 108.807 108.3065 133.7333 113.0193 93.866 118.2353 102.306 121.3946 110.5769 108.4398 157.9184 148.4328 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 13 9 9 1 17 7 9 13 9 9 1 17 7 4 6 10 12 20 21 26 4 6 10 12 20 21 26 15 17 19 25 19 19 25 15 17 19 25 19 19 25 2 9 5 6 16 4 23 2 9 5 6 16 4 23 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 182.9251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 162.0721 170.927 166.0544 179.7019 166.4645 181.4562 194.616 179.1447 174.2091 182.8396 179.1845 189.897 179.0304 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 2 2 3 3 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 14 14 28 28 5 6 28 5 6 14 13 13 13 4 16 6 6 18 18 23 23 24 12 14 26 1 1 1 1 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 22 22 22 25 25 25 19 19 19 19 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 14 14 14 28 28 28 25 25 25 28 28 19 19 19 19 24 27 27 27 27 27 10 21 10 21 12 14 27 12 14 27 16 28 16 28 20 21 20 21 14 26 27 14 26 27 18 21 18 21 18 21 25 25 25 15 15 15 12 26 27 13 13 10 20 10 20 27 25 25 22 22 22 55.0635 -66.2691 -125.8405 112.8268 -162.2327 -48.55 81.805 26.5075 140.1902 -89.4548 143.0505 -81.7163 -106.5354 28.6978 -91.3485 32.1367 157.0164 -79.4984 -27.8255 100.7661 -138.7091 84.88 -146.5284 -26.0035 7.0869 157.5834 -116.8695 33.6271 136.7784 -72.7251 175.6416 -54.7458 41.6101 -166.9296 66.9379 -42.4475 -15.1871 -141.8237 89.5003 12.08 158.4559 31.7424 158.7314 171.9396 -61.0715 158.7043 -159.5925 -8.0945 27.9581 -70.9938 153.6314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00017 0.00030 0.00051 0.00061 0.00077 0.00094 0.00095 0.00106 0.00152 0.00228 0.00360 0.00382 0.00543 0.00571 0.00637 0.00698 0.00777 0.00824 0.00955 0.01009 0.01042 0.01081 0.01111 0.01137 0.01231 0.01329 0.01354 0.01424 0.01469 0.01612 0.01630 0.01703 0.01740 0.01840 0.01873 0.02031 0.02123 0.02174 0.02267 0.02479 0.02819 0.03096 0.03349 0.03682 0.03784 0.04732 0.05248 0.05568 0.05736 0.06132 0.07029 0.07483 0.07691 0.10371 0.10380 0.10636 0.11701 0.30379 0.32640 0.34670 0.40986 0.43343 0.45465 0.46348 0.46695 0.46923 0.47640 0.48523 0.53437 0.53487 0.53530 0.53747 0.53988 0.54041 0.54084 0.54164 0.54692 Angle between quadratic step and forces= 80.92 degrees. 1 2 3 0.00114813 0.00000282 0.00000000 0.00000292 0.00000099 0.00000099 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 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 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 1.81990 1.81983 3.27490 1.92000 2.93128 1.82080 3.57007 1.84182 1.82003 1.82016 3.28493 1.97031 1.92374 2.79989 2.98093 1.85693 3.56563 3.44280 1.81807 1.84469 1.81748 3.20417 1.85822 1.87167 1.81673 1.83968 3.25122 1.85767 1.86659 1.86069 2.20771 2.21461 1.85909 2.21365 2.20111 1.90594 1.85694 1.85436 2.07776 1.86973 2.15615 1.89127 1.58155 1.86035 2.78338 2.25747 1.90478 1.90791 1.87874 2.03646 2.21291 2.04861 1.86374 1.89904 1.89030 2.33409 1.97256 1.63827 2.06360 1.78558 2.11873 1.92993 1.89263 2.75620 2.59064 3.19265 2.82869 2.98324 2.89820 3.13639 2.90535 3.16701 3.39669 3.12666 3.04052 3.19115 3.12736 3.31433 3.12467 0.96104 -1.15661 -2.19633 1.96920 -2.83149 -0.84736 1.42777 0.46264 2.44678 -1.56128 2.49670 -1.42622 -1.85939 0.50087 -1.59433 0.56089 2.74045 -1.38751 -0.48565 1.75870 -2.42093 1.48144 -2.55740 -0.45385 0.12369 2.75035 -2.03976 0.58690 2.38723 -1.26929 3.06552 -0.95550 0.72623 -2.91347 1.16829 -0.74085 -0.26507 -2.47529 1.56207 0.21084 2.76558 0.55401 2.77038 3.00091 -1.06590 2.76991 -2.78541 -0.14127 0.48796 -1.23908 2.68137 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 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 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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-0.00050 -0.00002 0.00014 0.00020 0.00038 -0.00011 0.00024 -0.00002 0.00020 0.00190 0.00026 0.00014 -0.00037 -0.00010 -0.00013 0.00049 -0.00000 -0.00024 0.00096 -0.00017 -0.00025 0.00006 0.00006 -0.00010 -0.00016 0.00052 0.00019 -0.00003 -0.00005 0.00004 0.00003 -0.00013 -0.00009 0.00474 0.00456 0.00582 0.00565 -0.00257 -0.00313 -0.00236 0.00145 0.00090 0.00167 0.00090 0.00014 0.00083 0.00006 0.00021 0.00032 0.00020 0.00031 -0.00010 -0.00033 -0.00063 -0.00009 -0.00033 -0.00062 -0.00084 0.00050 -0.00093 0.00042 -0.00088 0.00047 -0.00089 -0.00076 -0.00074 0.00008 -0.00009 -0.00002 0.00051 0.00095 0.00054 0.00008 -0.00035 -0.00016 -0.00021 0.00136 0.00131 0.00528 -0.00296 0.00346 -0.00172 -0.00197 -0.00222 1.81989 1.81981 3.27518 1.91996 2.93152 1.82080 3.57032 1.84179 1.82002 1.82015 3.28511 1.97039 1.92376 2.79964 2.98086 1.85688 3.56510 3.44350 1.81806 1.84470 1.81746 3.20431 1.85820 1.87164 1.81669 1.83965 3.25157 1.85766 1.86651 1.86078 2.20761 2.21464 1.85917 2.21340 2.20080 1.90594 1.85695 1.85434 2.07789 1.86974 2.15605 1.89118 1.58160 1.86031 2.78302 2.25759 1.90428 1.90789 1.87888 2.03665 2.21330 2.04850 1.86398 1.89902 1.89051 2.33598 1.97282 1.63841 2.06322 1.78548 2.11861 1.93042 1.89263 2.75596 2.59160 3.19247 2.82844 2.98330 2.89826 3.13629 2.90519 3.16753 3.39688 3.12664 3.04047 3.19119 3.12739 3.31420 3.12458 0.96578 -1.15205 -2.19051 1.97485 -2.83407 -0.85048 1.42541 0.46410 2.44768 -1.55961 2.49760 -1.42608 -1.85856 0.50094 -1.59412 0.56122 2.74065 -1.38720 -0.48575 1.75837 -2.42156 1.48134 -2.55773 -0.45447 0.12284 2.75085 -2.04069 0.58732 2.38635 -1.26882 3.06464 -0.95626 0.72549 -2.91339 1.16819 -0.74086 -0.26456 -2.47435 1.56262 0.21092 2.76523 0.55385 2.77017 3.00227 -1.06459 2.77520 -2.78837 -0.13781 0.48624 -1.24105 2.67916 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.006257 0.001148 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.235630e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 593.3719079250 28 28 28 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) -0.0236892505 0.000000 0.963051 0.000000 0.963010 1.544366 0.000000 4.959827 5.196065 5.812576 0.000000 7.619550 8.018830 8.387593 4.044132 0.000000 5.398268 5.797056 6.146247 3.410286 2.503006 0.000000 8.698322 9.312337 9.225944 5.042089 5.129922 6.209097 0.000000 9.533778 10.167373 10.052407 5.854968 5.358163 6.697827 0.963120 0.000000 4.561064 4.943464 5.321371 1.016022 4.456674 3.669349 4.654850 5.525551 0.000000 3.636179 4.105327 4.388753 1.678174 4.659161 3.309031 5.306597 6.147446 1.042645 0.000000 8.942057 9.538150 9.438810 5.373621 5.979868 6.941311 0.963189 1.543644 4.925451 5.632483 0.000000 5.249274 5.743212 5.941966 1.628652 3.958201 3.575043 3.721511 4.564467 1.018000 1.648439 4.088641 0.000000 6.716083 7.113501 7.497900 3.139212 0.963527 1.889199 4.897524 5.290815 3.532397 3.704357 5.681139 3.108532 0.000000 6.656591 7.145442 7.383548 3.000159 1.565775 2.388361 3.980006 4.409056 3.149372 3.404905 4.772219 2.488973 0.982646 0.000000 5.884441 5.971421 6.806232 1.551167 3.503444 3.251914 5.782200 6.460749 2.549107 3.015955 6.222406 2.904911 2.766184 3.071260 0.000000 6.607573 6.596225 7.544568 2.285588 4.035542 4.101177 6.216626 6.867299 3.291172 3.864134 6.597143 3.661187 3.448210 3.796827 0.962080 0.000000 4.630034 5.023994 5.351578 3.659275 3.477284 0.974649 6.845592 7.393339 3.817145 3.212937 7.524338 3.901438 2.832389 3.226671 3.673449 4.543775 0.000000 5.080891 5.473389 5.716469 4.617126 3.859961 1.563065 7.539105 8.016432 4.764998 4.122379 8.265676 4.801193 3.408583 3.868356 4.532836 5.357959 0.961767 0.000000 2.716278 3.378393 3.383746 3.006994 5.093439 3.137503 6.260297 7.029024 2.513660 1.481638 6.664773 2.877616 4.192134 4.002491 4.036756 4.942364 2.659642 3.377001 0.000000 1.733003 2.432263 2.436023 3.605406 5.987604 3.886061 7.123030 7.922528 3.144716 2.121810 7.459481 3.685522 5.082312 4.955686 4.609592 5.451081 3.246606 3.856538 0.983326 0.000000 3.182416 3.735287 3.890349 3.142874 4.520252 2.304124 6.525766 7.221065 2.923105 2.005934 7.043689 3.201243 3.671347 3.676007 3.817139 4.744347 1.695576 2.398595 0.990444 1.604949 0.000000 5.103822 5.951155 5.420485 4.345513 4.894403 3.890326 4.703711 5.272636 3.615730 3.150898 5.217500 3.090105 4.264064 3.604501 5.424200 6.343538 3.888301 4.357994 2.809091 3.571816 3.073842 0.000000 5.454304 6.362013 5.611444 5.254926 5.737160 4.739415 5.139416 5.642188 4.467369 3.973263 5.592752 3.956126 5.166328 4.492177 6.377691 7.294996 4.667854 5.026478 3.488554 4.101789 3.810913 0.961372 0.000000 4.135247 4.983688 4.476423 3.992254 5.087713 3.641829 5.346535 6.003177 3.259638 2.564134 5.804853 3.007905 4.342385 3.827220 5.115324 6.053392 3.433501 3.951898 1.924750 2.616640 2.305696 0.973518 1.568412 0.000000 6.338890 6.949452 6.945845 2.984178 3.356368 3.617364 2.721081 3.390627 2.576389 2.940964 3.377175 1.577440 2.763682 1.821852 3.825780 4.564596 4.157798 4.891962 3.719108 4.656851 3.842879 2.661801 3.463581 3.062834 0.000000 7.162556 7.778688 7.736013 3.639909 3.875648 4.537245 1.738309 2.440621 3.227702 3.745145 2.433752 2.218537 3.444887 2.480203 4.453425 5.070406 5.124916 5.838859 4.613495 5.520579 4.807025 3.276899 3.923411 3.814982 0.983035 0.000000 5.985324 6.696002 6.492044 3.509512 3.832612 3.656164 3.188620 3.799659 2.919344 2.966995 3.811224 2.031785 3.242214 2.357913 4.477654 5.301739 4.039017 4.685771 3.385532 4.311491 3.561765 1.720471 2.484171 2.284224 0.987755 1.598840 0.000000 6.312483 6.488856 7.209389 2.086089 2.549016 2.684384 5.522385 6.097470 2.938335 3.331105 6.092016 2.998200 1.886851 2.363173 0.976168 1.581068 3.317894 4.100080 4.192704 4.893555 3.813769 5.204157 6.164856 5.015711 3.516836 4.159662 4.178596 0.000000 H19O9(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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3775,-1.1664,-.8537;4.9318,-.5778,-1.3769;4.8932,-1.9649,-.6989;-.0044,1.0261,-1.623;-1.8342,2.4343,1.6972;.5525,1.6805,1.6773;-4.3152,-1.3982,-.6421;-5.1257,-1.3822,-.1222;.0268,.0133,-1.5489;.8575,-.2637,-.9829;-4.5156,-1.8882,-1.4468;-.7907,-.2605,-1.0077;-1.2253,1.9738,1.1094;-1.63,1.1038,.8974;-.1549,2.55,-1.3754;-.4082,3.2457,-1.9898;1.482,1.3882,1.7012;1.8207,1.5654,2.5837;1.8632,-.6492,.0346;2.7763,-.8347,-.2798;1.8968,.0867,.6966;-.1206,-2.1374,1.3539;-.0541,-3.0196,1.7302;.7505,-1.8914,.9954;-1.8529,-.5318,.1266;-2.7424,-.8566,-.1373;-1.4116,-1.2324,.6651;-.6072,2.6924,-.5221; 0.8341138 0.4521919 0.3902302 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= 312 RedAO= T EigKep= 1.92D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657796483899 -688.657796484 1 6.864438709021e+02 -2.803229159337e+03 8.347792732769e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8555 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818864. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.55D+01 1.60D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.49D+00 2.04D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.07D-02 1.02D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.54D-05 4.98D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.53D-08 2.72D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.51D-11 4.97D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.11D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.948 -1.175 74.964 -0.323 -1.171 69.984 90.395 -1.655 86.653 -1.382 -1.105 84.148 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3924.800S Tue Aug 1 12:23:23 2023 -19.30725 -19.27032 -19.27000 -19.26836 -19.26593 -19.26204 -19.25851 -19.24963 -19.24774 -1.21502 -1.16362 -1.16091 -1.15839 -1.15406 -1.14691 -1.14597 -1.13363 -1.12969 -0.71629 -0.70640 -0.69249 -0.68310 -0.67982 -0.67907 -0.67748 -0.67585 -0.66351 -0.66105 -0.58542 -0.56765 -0.55752 -0.54472 -0.52804 -0.52215 -0.51881 -0.51144 -0.49948 -0.47193 -0.46917 -0.46486 -0.46176 -0.46110 -0.45688 -0.44442 -0.44101 -0.12264 -0.10072 -0.09471 -0.07798 -0.07135 -0.06103 -0.03680 -0.02152 -0.01810 -0.01383 -0.00808 -0.00125 0.00225 0.00635 0.01282 0.01932 0.02837 0.03996 0.04535 0.04874 0.05369 0.06399 0.06661 0.07190 0.07728 0.07836 0.08362 0.09416 0.09827 0.10205 0.10704 0.11604 0.12006 0.12667 0.12713 0.12878 0.14366 0.14922 0.15513 0.15853 0.16110 0.17193 0.17466 0.18226 0.19194 0.20260 0.21354 0.22340 0.24924 0.26474 0.27482 0.29643 0.31883 0.36266 0.36614 0.36974 0.37999 0.38757 0.39150 0.40316 0.40854 0.41211 0.41544 0.42352 0.44188 0.44792 0.45962 0.48391 0.49818 0.50788 0.52046 0.53131 0.55793 0.56875 0.76735 0.78434 0.78982 0.79664 0.80813 0.82757 0.83732 0.85593 0.85735 0.86457 0.87021 0.89002 0.89585 0.90220 0.90999 0.91853 0.92612 0.93370 0.94158 0.95165 0.95638 0.96363 0.98333 0.99806 1.01184 1.02311 1.05354 1.06671 1.10006 1.12327 1.12638 1.13433 1.14662 1.15211 1.15873 1.17476 1.18672 1.20324 1.21016 1.22647 1.25803 1.27314 1.27522 1.28232 1.29836 1.30385 1.32653 1.34810 1.35442 1.36018 1.36864 1.37896 1.39469 1.41110 1.41677 1.45129 1.45349 1.46947 1.47979 1.51599 1.51722 1.53463 1.54296 1.54802 1.56955 1.59431 1.60599 1.63277 1.67486 1.70843 1.74943 1.76673 1.80458 1.84782 1.85361 1.89479 1.90518 1.91820 1.92146 1.94958 1.95358 2.03327 2.09446 2.10919 2.12682 2.13919 2.14765 2.19188 2.19589 2.21991 2.22772 2.24454 2.26028 2.28200 2.29594 2.32147 2.35581 2.35870 2.40413 2.43382 2.44066 2.50521 2.51578 2.54073 2.59166 2.61291 2.63281 2.65290 2.66058 2.69142 2.71969 2.74095 2.93754 2.93954 2.94455 2.96921 2.97763 2.98785 2.99963 3.00170 3.00628 3.00917 3.01870 3.02245 3.03693 3.04163 3.05633 3.09091 3.14513 3.15199 3.16194 3.16774 3.18326 3.19060 3.19610 3.21258 3.24113 3.25122 3.43679 3.55865 3.56358 3.56997 3.57988 3.59243 3.60962 3.61469 3.62562 3.69365 3.72534 3.73077 3.73587 3.76961 3.78604 3.79101 3.81654 3.82237 3.84613 4.79732 4.80252 4.82574 4.84116 4.84932 4.88606 4.89022 4.92610 5.02149 5.20627 5.24111 5.24845 5.25650 5.26348 5.31186 5.31753 5.36305 5.48623 5.49284 5.51375 5.51937 5.54587 5.55820 5.57116 5.59097 5.60344 5.64853 49.72577 49.72871 49.73536 49.75998 49.76284 49.78328 49.79208 49.82640 49.84468 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.627250 0.308228 0.308197 0.434994 0.330492 0.361522 -0.627147 0.309768 -0.531767 0.465453 0.306872 0.399112 -0.687210 0.362406 -0.643548 0.340597 -0.666845 0.316751 -0.886199 0.540583 0.434568 -0.666305 0.333955 0.347092 -0.889339 0.549807 0.420974 0.354239 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O -0.010825 -0.010507 0.767792 0.005687 0.051288 0.011428 0.088953 0.014742 0.081442 1.00000 -5.21721463e-01 -2.90804763e-01 -7.82449375e-03 8.19480978e+01 -1.17491946e+00 7.49643073e+01 -3.23276975e-01 -1.17094825e+00 6.99835269e+01 -3.6023 -1.8091 -0.0009 -0.0002 0.0004 1.7722 27.0109 34.1168 37.6538 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0109 34.1164 37.6532 52.3576 54.9444 59.7605 64.2155 74.7548 80.7099 86.3931 89.0873 108.0007 143.4446 161.7922 171.7973 176.4523 179.4728 187.8816 196.8543 198.8173 228.0814 229.9024 249.3510 286.0473 292.0304 310.2241 312.3772 332.8815 357.4196 367.5959 390.6532 449.9551 462.9458 487.9268 531.4025 554.2212 560.8795 674.9819 697.0608 745.3892 773.1742 809.6798 864.8636 884.6539 922.0789 958.4611 992.6084 1094.6499 1430.7693 1613.0925 1626.3348 1636.4459 1637.6826 1646.7315 1659.8548 1662.2658 1676.9786 1749.9214 1813.9818 2417.3020 2800.6817 2973.0750 3334.9017 3385.2558 3460.7441 3475.1818 3513.5738 3596.6063 3637.5015 3650.9490 3815.0828 3816.5630 3861.8852 3885.2702 3888.2203 3894.9574 3910.9093 3912.9803 4.4257 4.0815 4.8342 4.7705 4.8618 3.2830 1.3055 4.5538 1.1292 4.2148 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF131 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 593.3719079250 28 28 28 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) -0.0236892505 0.000000 0.963051 0.000000 0.963010 1.544366 0.000000 4.959827 5.196065 5.812576 0.000000 7.619550 8.018830 8.387593 4.044132 0.000000 5.398268 5.797056 6.146247 3.410286 2.503006 0.000000 8.698322 9.312337 9.225944 5.042089 5.129922 6.209097 0.000000 9.533778 10.167373 10.052407 5.854968 5.358163 6.697827 0.963120 0.000000 4.561064 4.943464 5.321371 1.016022 4.456674 3.669349 4.654850 5.525551 0.000000 3.636179 4.105327 4.388753 1.678174 4.659161 3.309031 5.306597 6.147446 1.042645 0.000000 8.942057 9.538150 9.438810 5.373621 5.979868 6.941311 0.963189 1.543644 4.925451 5.632483 0.000000 5.249274 5.743212 5.941966 1.628652 3.958201 3.575043 3.721511 4.564467 1.018000 1.648439 4.088641 0.000000 6.716083 7.113501 7.497900 3.139212 0.963527 1.889199 4.897524 5.290815 3.532397 3.704357 5.681139 3.108532 0.000000 6.656591 7.145442 7.383548 3.000159 1.565775 2.388361 3.980006 4.409056 3.149372 3.404905 4.772219 2.488973 0.982646 0.000000 5.884441 5.971421 6.806232 1.551167 3.503444 3.251914 5.782200 6.460749 2.549107 3.015955 6.222406 2.904911 2.766184 3.071260 0.000000 6.607573 6.596225 7.544568 2.285588 4.035542 4.101177 6.216626 6.867299 3.291172 3.864134 6.597143 3.661187 3.448210 3.796827 0.962080 0.000000 4.630034 5.023994 5.351578 3.659275 3.477284 0.974649 6.845592 7.393339 3.817145 3.212937 7.524338 3.901438 2.832389 3.226671 3.673449 4.543775 0.000000 5.080891 5.473389 5.716469 4.617126 3.859961 1.563065 7.539105 8.016432 4.764998 4.122379 8.265676 4.801193 3.408583 3.868356 4.532836 5.357959 0.961767 0.000000 2.716278 3.378393 3.383746 3.006994 5.093439 3.137503 6.260297 7.029024 2.513660 1.481638 6.664773 2.877616 4.192134 4.002491 4.036756 4.942364 2.659642 3.377001 0.000000 1.733003 2.432263 2.436023 3.605406 5.987604 3.886061 7.123030 7.922528 3.144716 2.121810 7.459481 3.685522 5.082312 4.955686 4.609592 5.451081 3.246606 3.856538 0.983326 0.000000 3.182416 3.735287 3.890349 3.142874 4.520252 2.304124 6.525766 7.221065 2.923105 2.005934 7.043689 3.201243 3.671347 3.676007 3.817139 4.744347 1.695576 2.398595 0.990444 1.604949 0.000000 5.103822 5.951155 5.420485 4.345513 4.894403 3.890326 4.703711 5.272636 3.615730 3.150898 5.217500 3.090105 4.264064 3.604501 5.424200 6.343538 3.888301 4.357994 2.809091 3.571816 3.073842 0.000000 5.454304 6.362013 5.611444 5.254926 5.737160 4.739415 5.139416 5.642188 4.467369 3.973263 5.592752 3.956126 5.166328 4.492177 6.377691 7.294996 4.667854 5.026478 3.488554 4.101789 3.810913 0.961372 0.000000 4.135247 4.983688 4.476423 3.992254 5.087713 3.641829 5.346535 6.003177 3.259638 2.564134 5.804853 3.007905 4.342385 3.827220 5.115324 6.053392 3.433501 3.951898 1.924750 2.616640 2.305696 0.973518 1.568412 0.000000 6.338890 6.949452 6.945845 2.984178 3.356368 3.617364 2.721081 3.390627 2.576389 2.940964 3.377175 1.577440 2.763682 1.821852 3.825780 4.564596 4.157798 4.891962 3.719108 4.656851 3.842879 2.661801 3.463581 3.062834 0.000000 7.162556 7.778688 7.736013 3.639909 3.875648 4.537245 1.738309 2.440621 3.227702 3.745145 2.433752 2.218537 3.444887 2.480203 4.453425 5.070406 5.124916 5.838859 4.613495 5.520579 4.807025 3.276899 3.923411 3.814982 0.983035 0.000000 5.985324 6.696002 6.492044 3.509512 3.832612 3.656164 3.188620 3.799659 2.919344 2.966995 3.811224 2.031785 3.242214 2.357913 4.477654 5.301739 4.039017 4.685771 3.385532 4.311491 3.561765 1.720471 2.484171 2.284224 0.987755 1.598840 0.000000 6.312483 6.488856 7.209389 2.086089 2.549016 2.684384 5.522385 6.097470 2.938335 3.331105 6.092016 2.998200 1.886851 2.363173 0.976168 1.581068 3.317894 4.100080 4.192704 4.893555 3.813769 5.204157 6.164856 5.015711 3.516836 4.159662 4.178596 0.000000 H19O9(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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3775,-1.1664,-.8537;4.9318,-.5778,-1.3769;4.8932,-1.9649,-.6989;-.0044,1.0261,-1.623;-1.8342,2.4343,1.6972;.5525,1.6805,1.6773;-4.3152,-1.3982,-.6421;-5.1257,-1.3822,-.1222;.0268,.0133,-1.5489;.8575,-.2637,-.9829;-4.5156,-1.8882,-1.4468;-.7907,-.2605,-1.0077;-1.2253,1.9738,1.1094;-1.63,1.1038,.8974;-.1549,2.55,-1.3754;-.4082,3.2457,-1.9898;1.482,1.3882,1.7012;1.8207,1.5654,2.5837;1.8632,-.6492,.0346;2.7763,-.8347,-.2798;1.8968,.0867,.6966;-.1206,-2.1374,1.3539;-.0541,-3.0196,1.7302;.7505,-1.8914,.9954;-1.8529,-.5318,.1266;-2.7424,-.8566,-.1373;-1.4116,-1.2324,.6651;-.6072,2.6924,-.5221; 0.8341138 0.4521919 0.3902302 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= 312 RedAO= T EigKep= 1.92D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657796483895 -688.657796484 1 6.864438785274e+02 -2.803229161286e+03 8.347792676006e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT50.600S Tue Aug 1 12:23:30 2023 -19.30725 -19.27032 -19.27000 -19.26836 -19.26593 -19.26204 -19.25851 -19.24963 -19.24774 -1.21502 -1.16362 -1.16091 -1.15839 -1.15406 -1.14691 -1.14597 -1.13363 -1.12969 -0.71629 -0.70640 -0.69249 -0.68310 -0.67982 -0.67907 -0.67748 -0.67585 -0.66351 -0.66105 -0.58542 -0.56765 -0.55752 -0.54472 -0.52804 -0.52215 -0.51881 -0.51144 -0.49948 -0.47193 -0.46917 -0.46486 -0.46176 -0.46110 -0.45688 -0.44442 -0.44101 -0.12264 -0.10072 -0.09471 -0.07798 -0.07135 -0.06103 -0.03680 -0.02152 -0.01810 -0.01383 -0.00808 -0.00125 0.00225 0.00635 0.01282 0.01932 0.02837 0.03996 0.04535 0.04874 0.05369 0.06399 0.06661 0.07190 0.07728 0.07836 0.08362 0.09416 0.09827 0.10205 0.10704 0.11604 0.12006 0.12667 0.12713 0.12878 0.14366 0.14922 0.15513 0.15853 0.16110 0.17193 0.17466 0.18226 0.19194 0.20260 0.21354 0.22340 0.24924 0.26474 0.27482 0.29643 0.31883 0.36266 0.36614 0.36974 0.37999 0.38757 0.39150 0.40316 0.40854 0.41211 0.41544 0.42352 0.44188 0.44792 0.45962 0.48391 0.49818 0.50788 0.52046 0.53131 0.55793 0.56875 0.76735 0.78434 0.78982 0.79664 0.80813 0.82757 0.83732 0.85593 0.85735 0.86457 0.87021 0.89002 0.89585 0.90220 0.90999 0.91853 0.92612 0.93370 0.94158 0.95165 0.95638 0.96363 0.98333 0.99806 1.01184 1.02311 1.05354 1.06671 1.10006 1.12327 1.12638 1.13433 1.14662 1.15211 1.15873 1.17476 1.18672 1.20324 1.21016 1.22647 1.25803 1.27314 1.27522 1.28232 1.29836 1.30385 1.32653 1.34810 1.35442 1.36018 1.36864 1.37896 1.39469 1.41110 1.41677 1.45129 1.45349 1.46947 1.47979 1.51599 1.51722 1.53463 1.54296 1.54802 1.56955 1.59431 1.60599 1.63277 1.67486 1.70843 1.74943 1.76673 1.80458 1.84782 1.85361 1.89479 1.90518 1.91820 1.92146 1.94958 1.95358 2.03327 2.09446 2.10919 2.12682 2.13919 2.14765 2.19188 2.19589 2.21991 2.22772 2.24454 2.26028 2.28200 2.29594 2.32147 2.35581 2.35870 2.40413 2.43382 2.44066 2.50521 2.51578 2.54073 2.59166 2.61291 2.63281 2.65290 2.66058 2.69142 2.71969 2.74095 2.93754 2.93954 2.94455 2.96921 2.97763 2.98785 2.99963 3.00170 3.00628 3.00917 3.01870 3.02245 3.03693 3.04163 3.05633 3.09091 3.14513 3.15199 3.16194 3.16774 3.18326 3.19060 3.19610 3.21258 3.24113 3.25122 3.43679 3.55865 3.56358 3.56997 3.57988 3.59243 3.60962 3.61469 3.62562 3.69365 3.72534 3.73077 3.73587 3.76961 3.78604 3.79101 3.81654 3.82237 3.84613 4.79732 4.80252 4.82574 4.84116 4.84932 4.88606 4.89022 4.92610 5.02149 5.20627 5.24111 5.24845 5.25650 5.26348 5.31186 5.31753 5.36305 5.48623 5.49284 5.51375 5.51937 5.54587 5.55820 5.57116 5.59097 5.60344 5.64853 49.72577 49.72871 49.73536 49.75998 49.76284 49.78328 49.79208 49.82640 49.84468 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.627250 0.308228 0.308197 0.434994 0.330492 0.361522 -0.627147 0.309768 -0.531767 0.465453 0.306872 0.399112 -0.687210 0.362406 -0.643548 0.340597 -0.666845 0.316751 -0.886199 0.540583 0.434568 -0.666306 0.333955 0.347093 -0.889339 0.549807 0.420974 0.354239 1.00000 -1.3261 -0.7392 -0.0199 1.5183 11.6347 -29.0443 -42.2566 -4.0576 -1.5322 0.4860 31.5234 -9.1555 -22.3679 -4.0576 -1.5322 0.4860 3.1697 3.5073 13.6851 -19.4726 -99.0106 -49.2008 1.9905 23.6381 3.0154 -8.4420 -69.4900 -604.5005 -428.1294 50.2791 -150.3963 -92.3489 -89.3891 44.0259 14.8011 -252.7293 -277.5029 -102.6542 122.9868 25.3528 22.8537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-196 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF131 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6577965 RMSD=2.158e-09 Dipole=-0.1629565,0.5672911,0.0919123 Quadrupole=-5.1450755,16.9962818,-11.8512062,7.4929473,5.5350665,11.4864548 PG=C01 [X(H19O9)] 0 -1.8069729088 -3.563006834 -2.2862085036 0 -1.2378801179 -4.115333677 -2.8325932769 0 -2.7091356555 -3.8651193354 -2.4352681806 0 1.3815218191 0.1156469123 -1.337057479 0 2.2778634796 0.6553972552 2.569378642 0 1.0662983974 -1.3632905924 1.7196450085 0 -0.2439883214 4.5609329868 0.4007021649 0 -0.1863571683 5.1896989958 1.1279790165 0 0.3988193137 0.3427124699 -1.4596857883 0 -0.1784816219 -0.4917395142 -1.2198459429 0 -0.4659068287 5.0711852278 -0.385508467 0 0.1785048463 1.0513114746 -0.7627832752 0 1.8592945303 0.3510199224 1.756643332 0 1.1744854653 1.0140758133 1.5179234353 0 2.7930548025 -0.214445222 -0.7850326461 0 3.6563814296 -0.0204745473 -1.1627094597 0 0.5877626129 -2.1572515654 1.4186954336 0 0.465507295 -2.7304582262 2.1812456483 0 -1.0069752623 -1.5672200663 -0.6263881606 0 -1.2973360156 -2.2945824933 -1.2210003937 0 -0.4820005432 -1.9544002526 0.118911947 0 -2.3220911046 0.3734113988 0.9213244918 0 -3.2634434813 0.4605549761 1.0959617326 0 -2.1845897444 -0.4209213629 0.3755528494 0 -0.1345018834 1.8468963771 0.5628815071 0 -0.1886400071 2.8272770308 0.5151279365 0 -1.0234171844 1.4967420399 0.8136442231 0 2.8120482043 -0.0331901937 0.1739714974 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.807,-3.563,-2.2862;-1.2379,-4.1153,-2.8326;-2.7091,-3.8651,-2.4353;1.3815,.1156,-1.3371;2.2779,.6554,2.5694;1.0663,-1.3633,1.7196;-.244,4.5609,.4007;-.1864,5.1897,1.128;.3988,.3427,-1.4597;-.1785,-.4917,-1.2198;-.4659,5.0712,-.3855;.1785,1.0513,-.7628;1.8593,.351,1.7566;1.1745,1.0141,1.5179;2.7931,-.2144,-.785;3.6564,-.0205,-1.1627;.5878,-2.1573,1.4187;.4655,-2.7305,2.1812;-1.007,-1.5672,-.6264;-1.2973,-2.2946,-1.221;-.482,-1.9544,.1189;-2.3221,.3734,.9213;-3.2634,.4606,1.096;-2.1846,-.4209,.3756;-.1345,1.8469,.5629;-.1886,2.8273,.5151;-1.0234,1.4967,.8136;2.812,-.0332,.174; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF131 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 593.3719079250 28 28 28 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) -0.0236892505 0.000000 0.963051 0.000000 0.963010 1.544366 0.000000 4.959827 5.196065 5.812576 0.000000 7.619550 8.018830 8.387593 4.044132 0.000000 5.398268 5.797056 6.146247 3.410286 2.503006 0.000000 8.698322 9.312337 9.225944 5.042089 5.129922 6.209097 0.000000 9.533778 10.167373 10.052407 5.854968 5.358163 6.697827 0.963120 0.000000 4.561064 4.943464 5.321371 1.016022 4.456674 3.669349 4.654850 5.525551 0.000000 3.636179 4.105327 4.388753 1.678174 4.659161 3.309031 5.306597 6.147446 1.042645 0.000000 8.942057 9.538150 9.438810 5.373621 5.979868 6.941311 0.963189 1.543644 4.925451 5.632483 0.000000 5.249274 5.743212 5.941966 1.628652 3.958201 3.575043 3.721511 4.564467 1.018000 1.648439 4.088641 0.000000 6.716083 7.113501 7.497900 3.139212 0.963527 1.889199 4.897524 5.290815 3.532397 3.704357 5.681139 3.108532 0.000000 6.656591 7.145442 7.383548 3.000159 1.565775 2.388361 3.980006 4.409056 3.149372 3.404905 4.772219 2.488973 0.982646 0.000000 5.884441 5.971421 6.806232 1.551167 3.503444 3.251914 5.782200 6.460749 2.549107 3.015955 6.222406 2.904911 2.766184 3.071260 0.000000 6.607573 6.596225 7.544568 2.285588 4.035542 4.101177 6.216626 6.867299 3.291172 3.864134 6.597143 3.661187 3.448210 3.796827 0.962080 0.000000 4.630034 5.023994 5.351578 3.659275 3.477284 0.974649 6.845592 7.393339 3.817145 3.212937 7.524338 3.901438 2.832389 3.226671 3.673449 4.543775 0.000000 5.080891 5.473389 5.716469 4.617126 3.859961 1.563065 7.539105 8.016432 4.764998 4.122379 8.265676 4.801193 3.408583 3.868356 4.532836 5.357959 0.961767 0.000000 2.716278 3.378393 3.383746 3.006994 5.093439 3.137503 6.260297 7.029024 2.513660 1.481638 6.664773 2.877616 4.192134 4.002491 4.036756 4.942364 2.659642 3.377001 0.000000 1.733003 2.432263 2.436023 3.605406 5.987604 3.886061 7.123030 7.922528 3.144716 2.121810 7.459481 3.685522 5.082312 4.955686 4.609592 5.451081 3.246606 3.856538 0.983326 0.000000 3.182416 3.735287 3.890349 3.142874 4.520252 2.304124 6.525766 7.221065 2.923105 2.005934 7.043689 3.201243 3.671347 3.676007 3.817139 4.744347 1.695576 2.398595 0.990444 1.604949 0.000000 5.103822 5.951155 5.420485 4.345513 4.894403 3.890326 4.703711 5.272636 3.615730 3.150898 5.217500 3.090105 4.264064 3.604501 5.424200 6.343538 3.888301 4.357994 2.809091 3.571816 3.073842 0.000000 5.454304 6.362013 5.611444 5.254926 5.737160 4.739415 5.139416 5.642188 4.467369 3.973263 5.592752 3.956126 5.166328 4.492177 6.377691 7.294996 4.667854 5.026478 3.488554 4.101789 3.810913 0.961372 0.000000 4.135247 4.983688 4.476423 3.992254 5.087713 3.641829 5.346535 6.003177 3.259638 2.564134 5.804853 3.007905 4.342385 3.827220 5.115324 6.053392 3.433501 3.951898 1.924750 2.616640 2.305696 0.973518 1.568412 0.000000 6.338890 6.949452 6.945845 2.984178 3.356368 3.617364 2.721081 3.390627 2.576389 2.940964 3.377175 1.577440 2.763682 1.821852 3.825780 4.564596 4.157798 4.891962 3.719108 4.656851 3.842879 2.661801 3.463581 3.062834 0.000000 7.162556 7.778688 7.736013 3.639909 3.875648 4.537245 1.738309 2.440621 3.227702 3.745145 2.433752 2.218537 3.444887 2.480203 4.453425 5.070406 5.124916 5.838859 4.613495 5.520579 4.807025 3.276899 3.923411 3.814982 0.983035 0.000000 5.985324 6.696002 6.492044 3.509512 3.832612 3.656164 3.188620 3.799659 2.919344 2.966995 3.811224 2.031785 3.242214 2.357913 4.477654 5.301739 4.039017 4.685771 3.385532 4.311491 3.561765 1.720471 2.484171 2.284224 0.987755 1.598840 0.000000 6.312483 6.488856 7.209389 2.086089 2.549016 2.684384 5.522385 6.097470 2.938335 3.331105 6.092016 2.998200 1.886851 2.363173 0.976168 1.581068 3.317894 4.100080 4.192704 4.893555 3.813769 5.204157 6.164856 5.015711 3.516836 4.159662 4.178596 0.000000 H19O9(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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3775,-1.1664,-.8537;4.9318,-.5778,-1.3769;4.8932,-1.9649,-.6989;-.0044,1.0261,-1.623;-1.8342,2.4343,1.6972;.5525,1.6805,1.6773;-4.3152,-1.3982,-.6421;-5.1257,-1.3822,-.1222;.0268,.0133,-1.5489;.8575,-.2637,-.9829;-4.5156,-1.8882,-1.4468;-.7907,-.2605,-1.0077;-1.2253,1.9738,1.1094;-1.63,1.1038,.8974;-.1549,2.55,-1.3754;-.4082,3.2457,-1.9898;1.482,1.3882,1.7012;1.8207,1.5654,2.5837;1.8632,-.6492,.0346;2.7763,-.8347,-.2798;1.8968,.0867,.6966;-.1206,-2.1374,1.3539;-.0541,-3.0196,1.7302;.7505,-1.8914,.9954;-1.8529,-.5318,.1266;-2.7424,-.8566,-.1373;-1.4116,-1.2324,.6651;-.6072,2.6924,-.5221; 0.8341138 0.4521919 0.3902302 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= 312 RedAO= T EigKep= 1.92D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657796483895 -688.657796484 1 6.864438785274e+02 -2.803229161286e+03 8.347792676006e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1459.300S Tue Aug 1 12:26:58 2023 -19.30725 -19.27032 -19.27000 -19.26836 -19.26593 -19.26204 -19.25851 -19.24963 -19.24774 -1.21502 -1.16362 -1.16091 -1.15839 -1.15406 -1.14691 -1.14597 -1.13363 -1.12969 -0.71629 -0.70640 -0.69249 -0.68310 -0.67982 -0.67907 -0.67748 -0.67585 -0.66351 -0.66105 -0.58542 -0.56765 -0.55752 -0.54472 -0.52804 -0.52215 -0.51881 -0.51144 -0.49948 -0.47193 -0.46917 -0.46486 -0.46176 -0.46110 -0.45688 -0.44442 -0.44101 -0.12264 -0.10072 -0.09471 -0.07798 -0.07135 -0.06103 -0.03680 -0.02152 -0.01810 -0.01383 -0.00808 -0.00125 0.00225 0.00635 0.01282 0.01932 0.02837 0.03996 0.04535 0.04874 0.05369 0.06399 0.06661 0.07190 0.07728 0.07836 0.08362 0.09416 0.09827 0.10205 0.10704 0.11604 0.12006 0.12667 0.12713 0.12878 0.14366 0.14922 0.15513 0.15853 0.16110 0.17193 0.17466 0.18226 0.19194 0.20260 0.21354 0.22340 0.24924 0.26474 0.27482 0.29643 0.31883 0.36266 0.36614 0.36974 0.37999 0.38757 0.39150 0.40316 0.40854 0.41211 0.41544 0.42352 0.44188 0.44792 0.45962 0.48391 0.49818 0.50788 0.52046 0.53131 0.55793 0.56875 0.76735 0.78434 0.78982 0.79664 0.80813 0.82757 0.83732 0.85593 0.85735 0.86457 0.87021 0.89002 0.89585 0.90220 0.90999 0.91853 0.92612 0.93370 0.94158 0.95165 0.95638 0.96363 0.98333 0.99806 1.01184 1.02311 1.05354 1.06671 1.10006 1.12327 1.12638 1.13433 1.14662 1.15211 1.15873 1.17476 1.18672 1.20324 1.21016 1.22647 1.25803 1.27314 1.27522 1.28232 1.29836 1.30385 1.32653 1.34810 1.35442 1.36018 1.36864 1.37896 1.39469 1.41110 1.41677 1.45129 1.45349 1.46947 1.47979 1.51599 1.51722 1.53463 1.54296 1.54802 1.56955 1.59431 1.60599 1.63277 1.67486 1.70843 1.74943 1.76673 1.80458 1.84782 1.85361 1.89479 1.90518 1.91820 1.92146 1.94958 1.95358 2.03327 2.09446 2.10919 2.12682 2.13919 2.14765 2.19188 2.19589 2.21991 2.22772 2.24454 2.26028 2.28200 2.29594 2.32147 2.35581 2.35870 2.40413 2.43382 2.44066 2.50521 2.51578 2.54073 2.59166 2.61291 2.63281 2.65290 2.66058 2.69142 2.71969 2.74095 2.93754 2.93954 2.94455 2.96921 2.97763 2.98785 2.99963 3.00170 3.00628 3.00917 3.01870 3.02245 3.03693 3.04163 3.05633 3.09091 3.14513 3.15199 3.16194 3.16774 3.18326 3.19060 3.19610 3.21258 3.24113 3.25122 3.43679 3.55865 3.56358 3.56997 3.57988 3.59243 3.60962 3.61469 3.62562 3.69365 3.72534 3.73077 3.73587 3.76961 3.78604 3.79101 3.81654 3.82237 3.84613 4.79732 4.80252 4.82574 4.84116 4.84932 4.88606 4.89022 4.92610 5.02149 5.20627 5.24111 5.24845 5.25650 5.26348 5.31186 5.31753 5.36305 5.48623 5.49284 5.51375 5.51937 5.54587 5.55820 5.57116 5.59097 5.60344 5.64853 49.72577 49.72871 49.73536 49.75998 49.76284 49.78328 49.79208 49.82640 49.84468 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.627250 0.308228 0.308197 0.434994 0.330492 0.361522 -0.627147 0.309768 -0.531767 0.465453 0.306872 0.399112 -0.687210 0.362406 -0.643548 0.340597 -0.666845 0.316751 -0.886199 0.540583 0.434568 -0.666306 0.333955 0.347093 -0.889339 0.549807 0.420974 0.354239 1.00000 -1.3261 -0.7392 -0.0199 1.5183 11.6347 -29.0443 -42.2566 -4.0576 -1.5322 0.4860 31.5234 -9.1555 -22.3679 -4.0576 -1.5322 0.4860 3.1697 3.5073 13.6851 -19.4726 -99.0106 -49.2008 1.9905 23.6381 3.0154 -8.4420 -69.4900 -604.5005 -428.1294 50.2791 -150.3963 -92.3489 -89.3891 44.0259 14.8011 -252.7293 -277.5029 -102.6542 122.9868 25.3528 22.8537 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-196 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF131 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6577965 RMSD=2.158e-09 Dipole=-0.1629565,0.5672911,0.0919123 Quadrupole=-5.1450755,16.9962818,-11.8512062,7.4929473,5.5350665,11.4864548 PG=C01 [X(H19O9)] 0 -1.8069729088 -3.563006834 -2.2862085036 0 -1.2378801179 -4.115333677 -2.8325932769 0 -2.7091356555 -3.8651193354 -2.4352681806 0 1.3815218191 0.1156469123 -1.337057479 0 2.2778634796 0.6553972552 2.569378642 0 1.0662983974 -1.3632905924 1.7196450085 0 -0.2439883214 4.5609329868 0.4007021649 0 -0.1863571683 5.1896989958 1.1279790165 0 0.3988193137 0.3427124699 -1.4596857883 0 -0.1784816219 -0.4917395142 -1.2198459429 0 -0.4659068287 5.0711852278 -0.385508467 0 0.1785048463 1.0513114746 -0.7627832752 0 1.8592945303 0.3510199224 1.756643332 0 1.1744854653 1.0140758133 1.5179234353 0 2.7930548025 -0.214445222 -0.7850326461 0 3.6563814296 -0.0204745473 -1.1627094597 0 0.5877626129 -2.1572515654 1.4186954336 0 0.465507295 -2.7304582262 2.1812456483 0 -1.0069752623 -1.5672200663 -0.6263881606 0 -1.2973360156 -2.2945824933 -1.2210003937 0 -0.4820005432 -1.9544002526 0.118911947 0 -2.3220911046 0.3734113988 0.9213244918 0 -3.2634434813 0.4605549761 1.0959617326 0 -2.1845897444 -0.4209213629 0.3755528494 0 -0.1345018834 1.8468963771 0.5628815071 0 -0.1886400071 2.8272770308 0.5151279365 0 -1.0234171844 1.4967420399 0.8136442231 0 2.8120482043 -0.0331901937 0.1739714974 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.807,-3.563,-2.2862;-1.2379,-4.1153,-2.8326;-2.7091,-3.8651,-2.4353;1.3815,.1156,-1.3371;2.2779,.6554,2.5694;1.0663,-1.3633,1.7196;-.244,4.5609,.4007;-.1864,5.1897,1.128;.3988,.3427,-1.4597;-.1785,-.4917,-1.2198;-.4659,5.0712,-.3855;.1785,1.0513,-.7628;1.8593,.351,1.7566;1.1745,1.0141,1.5179;2.7931,-.2144,-.785;3.6564,-.0205,-1.1627;.5878,-2.1573,1.4187;.4655,-2.7305,2.1812;-1.007,-1.5672,-.6264;-1.2973,-2.2946,-1.221;-.482,-1.9544,.1189;-2.3221,.3734,.9213;-3.2634,.4606,1.096;-2.1846,-.4209,.3756;-.1345,1.8469,.5629;-.1886,2.8273,.5151;-1.0234,1.4967,.8136;2.812,-.0332,.174; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #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 basicity/ CONF131 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 593.3719079250 28 28 28 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) -0.0236892505 0.000000 0.963051 0.000000 0.963010 1.544366 0.000000 4.959827 5.196065 5.812576 0.000000 7.619550 8.018830 8.387593 4.044132 0.000000 5.398268 5.797056 6.146247 3.410286 2.503006 0.000000 8.698322 9.312337 9.225944 5.042089 5.129922 6.209097 0.000000 9.533778 10.167373 10.052407 5.854968 5.358163 6.697827 0.963120 0.000000 4.561064 4.943464 5.321371 1.016022 4.456674 3.669349 4.654850 5.525551 0.000000 3.636179 4.105327 4.388753 1.678174 4.659161 3.309031 5.306597 6.147446 1.042645 0.000000 8.942057 9.538150 9.438810 5.373621 5.979868 6.941311 0.963189 1.543644 4.925451 5.632483 0.000000 5.249274 5.743212 5.941966 1.628652 3.958201 3.575043 3.721511 4.564467 1.018000 1.648439 4.088641 0.000000 6.716083 7.113501 7.497900 3.139212 0.963527 1.889199 4.897524 5.290815 3.532397 3.704357 5.681139 3.108532 0.000000 6.656591 7.145442 7.383548 3.000159 1.565775 2.388361 3.980006 4.409056 3.149372 3.404905 4.772219 2.488973 0.982646 0.000000 5.884441 5.971421 6.806232 1.551167 3.503444 3.251914 5.782200 6.460749 2.549107 3.015955 6.222406 2.904911 2.766184 3.071260 0.000000 6.607573 6.596225 7.544568 2.285588 4.035542 4.101177 6.216626 6.867299 3.291172 3.864134 6.597143 3.661187 3.448210 3.796827 0.962080 0.000000 4.630034 5.023994 5.351578 3.659275 3.477284 0.974649 6.845592 7.393339 3.817145 3.212937 7.524338 3.901438 2.832389 3.226671 3.673449 4.543775 0.000000 5.080891 5.473389 5.716469 4.617126 3.859961 1.563065 7.539105 8.016432 4.764998 4.122379 8.265676 4.801193 3.408583 3.868356 4.532836 5.357959 0.961767 0.000000 2.716278 3.378393 3.383746 3.006994 5.093439 3.137503 6.260297 7.029024 2.513660 1.481638 6.664773 2.877616 4.192134 4.002491 4.036756 4.942364 2.659642 3.377001 0.000000 1.733003 2.432263 2.436023 3.605406 5.987604 3.886061 7.123030 7.922528 3.144716 2.121810 7.459481 3.685522 5.082312 4.955686 4.609592 5.451081 3.246606 3.856538 0.983326 0.000000 3.182416 3.735287 3.890349 3.142874 4.520252 2.304124 6.525766 7.221065 2.923105 2.005934 7.043689 3.201243 3.671347 3.676007 3.817139 4.744347 1.695576 2.398595 0.990444 1.604949 0.000000 5.103822 5.951155 5.420485 4.345513 4.894403 3.890326 4.703711 5.272636 3.615730 3.150898 5.217500 3.090105 4.264064 3.604501 5.424200 6.343538 3.888301 4.357994 2.809091 3.571816 3.073842 0.000000 5.454304 6.362013 5.611444 5.254926 5.737160 4.739415 5.139416 5.642188 4.467369 3.973263 5.592752 3.956126 5.166328 4.492177 6.377691 7.294996 4.667854 5.026478 3.488554 4.101789 3.810913 0.961372 0.000000 4.135247 4.983688 4.476423 3.992254 5.087713 3.641829 5.346535 6.003177 3.259638 2.564134 5.804853 3.007905 4.342385 3.827220 5.115324 6.053392 3.433501 3.951898 1.924750 2.616640 2.305696 0.973518 1.568412 0.000000 6.338890 6.949452 6.945845 2.984178 3.356368 3.617364 2.721081 3.390627 2.576389 2.940964 3.377175 1.577440 2.763682 1.821852 3.825780 4.564596 4.157798 4.891962 3.719108 4.656851 3.842879 2.661801 3.463581 3.062834 0.000000 7.162556 7.778688 7.736013 3.639909 3.875648 4.537245 1.738309 2.440621 3.227702 3.745145 2.433752 2.218537 3.444887 2.480203 4.453425 5.070406 5.124916 5.838859 4.613495 5.520579 4.807025 3.276899 3.923411 3.814982 0.983035 0.000000 5.985324 6.696002 6.492044 3.509512 3.832612 3.656164 3.188620 3.799659 2.919344 2.966995 3.811224 2.031785 3.242214 2.357913 4.477654 5.301739 4.039017 4.685771 3.385532 4.311491 3.561765 1.720471 2.484171 2.284224 0.987755 1.598840 0.000000 6.312483 6.488856 7.209389 2.086089 2.549016 2.684384 5.522385 6.097470 2.938335 3.331105 6.092016 2.998200 1.886851 2.363173 0.976168 1.581068 3.317894 4.100080 4.192704 4.893555 3.813769 5.204157 6.164856 5.015711 3.516836 4.159662 4.178596 0.000000 H19O9(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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.3775,-1.1664,-.8537;4.9318,-.5778,-1.3769;4.8932,-1.9649,-.6989;-.0044,1.0261,-1.623;-1.8342,2.4343,1.6972;.5525,1.6805,1.6773;-4.3152,-1.3982,-.6421;-5.1257,-1.3822,-.1222;.0268,.0133,-1.5489;.8575,-.2637,-.9829;-4.5156,-1.8882,-1.4468;-.7907,-.2605,-1.0077;-1.2253,1.9738,1.1094;-1.63,1.1038,.8974;-.1549,2.55,-1.3754;-.4082,3.2457,-1.9898;1.482,1.3882,1.7012;1.8207,1.5654,2.5837;1.8632,-.6492,.0346;2.7763,-.8347,-.2798;1.8968,.0867,.6966;-.1206,-2.1374,1.3539;-.0541,-3.0196,1.7302;.7505,-1.8914,.9954;-1.8529,-.5318,.1266;-2.7424,-.8566,-.1373;-1.4116,-1.2324,.6651;-.6072,2.6924,-.5221; 0.8341138 0.4521919 0.3902302 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= 522 RedAO= T EigKep= 1.19D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 559 559 559 559 559 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.665707311352 -688.684029937233 -0.018322625881 -688.684107641875 -0.000077704642 -688.684153094591 -0.000045452716 -688.684165794381 -0.000012699791 -688.684165958470 -0.000000164089 -688.684166023982 -0.000000065512 -688.684166025242 -0.000000001260 -688.684166025379 -0.000000000136 -688.684166025 9 6.863780978592e+02 -2.803214579965e+03 8.348040974060e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT1186S Tue Aug 1 12:29:26 2023 -19.30791 -19.26987 -19.26954 -19.26886 -19.26584 -19.26220 -19.25905 -19.24990 -19.24824 -1.21458 -1.16264 -1.15994 -1.15770 -1.15321 -1.14637 -1.14526 -1.13298 -1.12919 -0.71584 -0.70599 -0.69173 -0.68268 -0.67912 -0.67796 -0.67655 -0.67467 -0.66284 -0.66044 -0.58592 -0.56792 -0.55804 -0.54498 -0.52856 -0.52279 -0.51920 -0.51196 -0.50036 -0.47260 -0.46971 -0.46574 -0.46267 -0.46181 -0.45798 -0.44560 -0.44236 -0.12391 -0.10152 -0.09556 -0.07926 -0.07285 -0.06232 -0.03841 -0.02227 -0.01999 -0.01527 -0.00876 -0.00180 0.00137 0.00531 0.01214 0.01842 0.02632 0.03856 0.04248 0.04663 0.05177 0.06238 0.06529 0.07002 0.07386 0.07596 0.08114 0.09132 0.09545 0.09731 0.10406 0.11296 0.11530 0.12242 0.12318 0.12619 0.13976 0.14426 0.15067 0.15442 0.15640 0.16728 0.17178 0.17729 0.18340 0.19211 0.20303 0.21062 0.23859 0.25601 0.26513 0.28190 0.30241 0.33994 0.34471 0.35052 0.35661 0.36395 0.36830 0.37776 0.38025 0.38227 0.39080 0.39665 0.40461 0.40685 0.41319 0.42059 0.44922 0.45668 0.45947 0.47480 0.48002 0.48554 0.50255 0.50704 0.51874 0.52303 0.52805 0.54573 0.55169 0.55989 0.57551 0.58054 0.58545 0.60534 0.60840 0.62332 0.62454 0.63699 0.64311 0.64480 0.65291 0.67474 0.68675 0.69894 0.70488 0.71504 0.72049 0.72529 0.72951 0.74254 0.75043 0.75526 0.76093 0.77658 0.77923 0.78736 0.79735 0.80680 0.82529 0.83240 0.83902 0.84374 0.84981 0.85669 0.86871 0.87167 0.87728 0.88301 0.89114 0.89602 0.91118 0.91891 0.92424 0.93353 0.94428 0.96236 0.96620 0.98240 0.99026 1.00207 1.00431 1.01191 1.01588 1.02485 1.02990 1.03107 1.04367 1.04912 1.05050 1.05302 1.06190 1.06454 1.08046 1.08433 1.09059 1.10050 1.10593 1.12410 1.13387 1.14113 1.15467 1.16653 1.16846 1.18557 1.19473 1.20612 1.22272 1.23902 1.24221 1.24864 1.25390 1.27613 1.27998 1.30419 1.31347 1.32277 1.34450 1.35191 1.36021 1.36755 1.37978 1.39138 1.39708 1.40864 1.41847 1.42968 1.43446 1.44610 1.45580 1.45855 1.47620 1.50125 1.52047 1.53605 1.54549 1.55504 1.57326 1.58705 1.61526 1.62691 1.64923 1.66407 1.67972 1.70927 1.75634 1.79691 1.82259 1.85764 1.89491 1.94160 1.95141 2.02217 2.03671 2.08051 2.10140 2.10769 2.11672 2.14628 2.17995 2.23431 2.55880 2.56073 2.57840 2.58448 2.60681 2.61492 2.62142 2.63377 2.64428 2.66411 2.66928 2.71807 2.74749 2.79547 2.82662 2.84815 2.88361 2.91263 2.92020 2.92169 2.93565 2.94955 2.97395 3.03120 3.04830 3.06980 3.08310 3.09427 3.11312 3.12185 3.13186 3.15266 3.15972 3.17388 3.17661 3.17896 3.19749 3.20255 3.20921 3.21410 3.22529 3.24027 3.24959 3.26313 3.26403 3.27564 3.29516 3.29917 3.30990 3.32707 3.33529 3.35005 3.35962 3.35985 3.37758 3.38206 3.39035 3.40113 3.40719 3.43571 3.44358 3.46068 3.46947 3.47605 3.56653 3.57661 3.65095 3.67128 3.69697 3.73433 3.74946 3.77047 3.78419 3.82698 3.83445 3.85054 3.87102 3.87666 3.88200 3.88318 3.90543 3.94562 3.96048 3.96815 3.98798 3.99638 4.01965 4.04020 4.04442 4.06894 4.09387 4.09716 4.10891 4.12989 4.18711 4.20637 4.25260 4.25947 4.29445 4.29835 4.32622 4.34149 4.44670 4.45134 4.49142 4.50902 4.51706 4.52859 4.55465 4.61871 4.64494 4.65646 4.65998 4.66950 4.70140 4.72802 4.73577 4.76740 4.77633 4.79842 4.81508 4.85167 4.85841 4.91918 4.94247 4.95201 4.96929 4.97877 4.98394 5.00565 5.02215 5.04200 5.06197 5.07196 5.09633 5.09904 5.10163 5.10372 5.11583 5.11833 5.12594 5.13923 5.14682 5.15123 5.17127 5.18503 5.19469 5.20483 5.21795 5.24820 5.25555 5.26772 5.28010 5.30074 5.30450 5.31611 5.32251 5.33063 5.33663 5.34986 5.36065 5.37076 5.38876 5.40029 5.40482 5.42762 5.43177 5.44013 5.44990 5.45265 5.45311 5.47104 5.47836 5.49022 5.49705 5.50416 5.51918 5.52585 5.53597 5.55331 5.60423 5.62862 5.63804 5.64064 5.64910 5.67306 5.68984 5.69777 5.71785 5.73460 5.75237 5.80181 6.57162 6.63871 6.80138 6.81078 6.83681 6.84509 6.85866 6.86439 6.87148 6.88257 6.88651 6.88730 6.89242 6.90539 6.91294 6.92876 6.96101 6.99618 7.02739 14.19613 14.19905 14.21002 14.21254 14.21937 14.22388 14.23210 14.23499 14.24172 14.25088 14.26108 14.27208 14.28432 14.28898 14.30039 14.31740 14.32064 14.33023 14.33870 14.34563 14.36085 14.36391 14.37032 14.37998 14.39381 14.40746 14.41132 14.53683 14.54321 14.55404 14.55987 14.56694 14.57188 14.57996 14.58436 14.70595 14.76481 14.89039 14.89858 14.92248 14.92567 14.96066 14.96432 14.96541 14.96783 49.84556 49.84923 49.85285 49.88234 49.89325 49.90572 49.92152 49.94389 49.96164 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.502539 0.249853 0.249081 0.477251 0.290409 0.353170 -0.505258 0.252808 -0.694416 0.569302 0.248167 0.508001 -0.662299 0.394355 -0.590257 0.267840 -0.602823 0.251485 -0.880301 0.495047 0.447245 -0.602840 0.260056 0.340610 -0.897835 0.503993 0.434480 0.345414 1.00000 -1.2368 -0.6624 -0.1087 1.4072 10.3475 -29.2881 -42.0410 -3.7895 -1.5973 0.3775 30.6747 -8.9609 -21.7138 -3.7895 -1.5973 0.3775 2.9657 4.1637 12.5327 -18.3534 -95.7537 -47.2825 1.8240 23.1317 2.9200 -8.3181 -124.6056 -608.7178 -426.2682 48.3608 -146.9205 -90.3014 -88.2535 43.2839 13.3199 -257.6542 -279.8330 -103.3156 119.3467 23.7524 23.4920 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-196 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF131 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.684166 RMSD=7.904e-09 Dipole=-0.1331535,0.5346265,0.0543341 Quadrupole=-5.0608991,16.5534962,-11.4925971,7.194783,5.2836382,11.2447707 PG=C01 [X(H19O9)] 0 -1.8069729088 -3.563006834 -2.2862085036 0 -1.2378801179 -4.115333677 -2.8325932769 0 -2.7091356555 -3.8651193354 -2.4352681806 0 1.3815218191 0.1156469123 -1.337057479 0 2.2778634796 0.6553972552 2.569378642 0 1.0662983974 -1.3632905924 1.7196450085 0 -0.2439883214 4.5609329868 0.4007021649 0 -0.1863571683 5.1896989958 1.1279790165 0 0.3988193137 0.3427124699 -1.4596857883 0 -0.1784816219 -0.4917395142 -1.2198459429 0 -0.4659068287 5.0711852278 -0.385508467 0 0.1785048463 1.0513114746 -0.7627832752 0 1.8592945303 0.3510199224 1.756643332 0 1.1744854653 1.0140758133 1.5179234353 0 2.7930548025 -0.214445222 -0.7850326461 0 3.6563814296 -0.0204745473 -1.1627094597 0 0.5877626129 -2.1572515654 1.4186954336 0 0.465507295 -2.7304582262 2.1812456483 0 -1.0069752623 -1.5672200663 -0.6263881606 0 -1.2973360156 -2.2945824933 -1.2210003937 0 -0.4820005432 -1.9544002526 0.118911947 0 -2.3220911046 0.3734113988 0.9213244918 0 -3.2634434813 0.4605549761 1.0959617326 0 -2.1845897444 -0.4209213629 0.3755528494 0 -0.1345018834 1.8468963771 0.5628815071 0 -0.1886400071 2.8272770308 0.5151279365 0 -1.0234171844 1.4967420399 0.8136442231 0 2.8120482043 -0.0331901937 0.1739714974