Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization basicity/ CONF1 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:-2.367,-1.312,-.5739;-2.5933,-.4029,-.2872;-3.1874,-1.7547,-.8064;2.1218,1.1868,.5939;.9952,-2.1402,.1123;-1.2286,-1.9465,.5494;-2.4572,1.2798,.2794;-1.8205,1.7248,-.3119;1.3188,1.7963,.8265;.6595,1.2903,1.4586;-3.218,1.8606,.3674;.8065,1.9973,-.0158;1.6872,-1.9444,-.5528;2.046,-2.7829,-.8546;3.1374,.2263,.162;2.7711,-.6508,-.077;-.4541,-2.0739,1.1449;-.6626,-2.8032,1.7356;-.3701,.5534,2.1778;-1.2349,.8683,1.8738;-.3556,-.402,1.9818;-.0921,-.3756,-2.2408;-.9111,-.8337,-2.0091;.6215,-.9192,-1.8729;-.2325,1.9928,-1.2445;-.1376,2.6871,-1.9036;-.1387,1.1068,-1.7156;3.942,.1031,.6705; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228745/Gau-27827.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228745/" 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/ CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 2 4 4 5 5 6 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 25 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9798 0.9607 1.7205 1.7807 1.0345 1.4631 0.9796 1.7808 0.9853 0.9763 0.9612 1.861 1.0442 1.0061 1.4562 1.6091 0.9607 1.7535 0.98 0.9598 0.9613 1.8723 0.9692 0.9754 0.9666 0.9697 1.5734 0.962 1.0078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 1 13 1 2 2 8 7 4 4 10 5 5 14 4 4 16 13 5 5 5 6 6 18 10 10 20 17 23 23 24 8 8 8 12 12 26 1 1 1 2 5 6 7 7 7 8 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 25 25 25 3 6 6 7 17 17 8 11 11 25 10 12 12 14 16 16 16 28 28 15 6 18 21 18 21 21 20 21 21 19 24 27 27 12 26 27 26 27 27 107.526 107.6969 123.5777 162.2272 163.9911 164.2435 106.7334 122.6603 107.2307 157.7712 109.919 108.9479 106.381 107.618 113.5752 119.8888 113.5864 120.6475 109.1238 163.2157 107.1007 120.3031 104.4552 107.3999 101.3034 114.4671 108.1505 112.6981 105.5744 164.52 105.4764 109.9656 115.0458 99.7129 122.1006 100.7815 117.2195 107.4159 107.7657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 9 9 9 22 9 9 9 22 4 10 12 27 4 10 12 27 15 19 25 25 15 19 25 25 1 5 5 2 1 5 5 2 -1 -1 -1 -1 -2 -2 -2 -2 172.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.8651 168.4907 171.9571 177.8337 187.3129 170.8111 175.3897 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 3 6 2 3 1 1 10 10 12 12 17 17 13 13 13 1 1 1 2 11 7 7 7 4 4 12 12 4 4 4 10 10 10 5 14 4 28 5 6 18 10 20 23 23 23 24 24 24 1 1 1 1 2 2 9 9 9 9 5 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 15 15 17 17 17 19 19 22 22 22 22 22 22 2 2 6 6 7 7 15 15 15 15 13 13 17 17 17 17 17 17 8 8 25 25 25 19 19 19 19 25 25 25 25 25 25 16 16 16 16 21 21 21 21 21 25 25 25 25 25 25 7 7 17 17 8 11 16 28 16 28 14 16 6 18 21 5 18 21 25 25 12 26 27 20 21 20 21 8 26 27 8 26 27 15 15 13 13 19 19 19 17 17 8 12 26 8 12 26 -178.0668 46.7337 -49.5549 -175.7988 52.2315 176.2963 44.259 -87.9529 -69.5948 158.1933 -150.0192 74.8246 51.6514 174.484 -55.2714 -65.0711 164.4143 44.066 -51.6683 175.2342 -58.2452 170.8218 51.7358 -142.8194 -28.453 -27.0064 87.36 134.4022 -91.1638 31.6897 19.9055 154.3395 -82.807 -66.4835 164.3404 20.612 158.3524 73.0294 -38.1444 -153.3581 -65.1347 52.7128 6.3006 108.1611 -122.6052 -110.1808 -8.3204 120.9133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 635.5697999849 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= 2.24D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 22 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00227 0.00451 0.00470 0.00632 0.00700 0.00750 0.00829 0.00916 0.01250 0.01313 0.02091 0.02323 0.02494 0.02743 0.02909 0.03156 0.03241 0.03446 0.03571 0.04190 0.04412 0.04826 0.05174 0.05521 0.05711 0.06217 0.06319 0.06542 0.06662 0.06828 0.07072 0.07408 0.07794 0.08100 0.08330 0.08900 0.09433 0.10091 0.10801 0.11014 0.11733 0.12610 0.12877 0.13569 0.13645 0.13909 0.14205 0.14816 0.15874 0.16706 0.17666 0.18416 0.19394 0.19589 0.20327 0.23085 0.37256 0.41290 0.44189 0.46039 0.48198 0.49950 0.50312 0.50792 0.51050 0.52314 0.53357 0.54296 0.54688 0.55098 0.55223 0.55272 0.55382 0.55450 0.56211 0.61475 1.55352 -2.74810859e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 1.85337 1.82182 3.39609 3.46059 1.93178 2.86158 1.85339 3.45391 1.85803 1.85221 1.82240 3.53483 1.97718 1.89534 2.76503 3.11298 1.82200 3.38782 1.85172 1.81829 1.82282 3.53698 1.84224 1.84648 1.83664 1.83820 3.04890 1.82273 1.89791 1.87524 1.94121 2.16047 2.77305 2.81469 2.78865 1.91027 2.13959 1.87338 2.70996 1.90654 1.90519 1.84880 1.87209 2.01062 2.08939 2.04015 2.20438 1.91294 2.80609 1.90276 2.09927 1.79741 1.87210 1.74145 2.01659 1.89496 2.01083 1.85122 2.86039 1.84734 1.95869 2.10709 1.75778 2.13263 1.73204 2.08743 1.81306 1.88731 2.99772 3.10996 2.91418 2.96030 3.12220 3.27742 2.94632 3.00244 -2.98352 0.88484 -0.91431 3.09478 0.94173 -3.12612 0.67631 -1.88744 -1.29098 2.42846 -2.58100 1.32778 0.90207 3.07300 -0.93572 -1.13756 2.84651 0.73852 -0.95150 2.97332 -0.97907 2.93937 0.87358 -2.42274 -0.38611 -0.40351 1.63312 2.35144 -1.53080 0.59590 0.37897 2.77991 -1.37657 -1.18839 2.82144 0.36148 3.01938 1.34112 -0.61852 -2.61848 -1.27684 0.81983 0.10549 1.87672 -2.13475 -2.01884 -0.24762 2.02411 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00002 0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00000 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00001 -0.00005 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00005 0.00000 0.00050 0.00077 -0.00005 0.00031 -0.00001 0.00026 -0.00003 0.00001 0.00000 -0.00038 -0.00004 0.00004 0.00024 -0.00019 -0.00000 0.00130 -0.00008 0.00002 -0.00001 0.00052 0.00004 -0.00003 0.00002 0.00002 0.00066 0.00002 -0.00006 0.00000 -0.00031 0.00019 -0.00017 -0.00021 -0.00010 0.00003 -0.00012 -0.00001 0.00018 -0.00031 0.00004 -0.00007 -0.00000 0.00006 -0.00022 0.00016 -0.00027 -0.00004 -0.00013 -0.00018 0.00043 -0.00076 -0.00001 0.00028 0.00020 -0.00013 0.00021 -0.00018 0.00064 -0.00006 -0.00041 0.00013 0.00040 0.00002 -0.00047 0.00010 -0.00001 -0.00015 -0.00011 -0.00026 -0.00004 0.00055 0.00011 0.00002 -0.00031 -0.00001 -0.00068 -0.00067 -0.00087 -0.00071 0.00109 0.00099 -0.00025 0.00008 -0.00002 0.00031 -0.00012 0.00015 0.00022 0.00039 0.00029 0.00078 0.00036 0.00001 -0.00029 -0.00014 -0.00018 -0.00079 -0.00022 -0.00007 -0.00029 -0.00024 -0.00047 -0.00066 -0.00016 -0.00023 -0.00024 0.00025 0.00019 -0.00150 -0.00132 0.00110 0.00077 0.00262 0.00294 0.00269 -0.00261 -0.00277 0.00040 0.00077 0.00066 0.00063 0.00100 0.00089 0.00003 0.00000 0.00010 -0.00011 0.00009 -0.00033 0.00001 0.00007 0.00000 0.00003 0.00001 0.00018 0.00000 0.00002 -0.00008 -0.00014 0.00001 -0.00016 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00025 -0.00000 0.00001 -0.00001 0.00006 0.00010 0.00013 0.00005 0.00013 -0.00007 -0.00005 -0.00005 0.00013 -0.00011 0.00014 -0.00005 -0.00004 0.00009 -0.00016 -0.00009 0.00001 0.00009 0.00010 0.00010 0.00020 -0.00020 -0.00004 -0.00020 0.00007 0.00027 0.00009 -0.00005 0.00000 0.00002 0.00015 0.00019 -0.00014 -0.00003 0.00005 0.00008 -0.00002 0.00006 0.00010 -0.00004 0.00000 -0.00021 0.00003 0.00005 0.00012 -0.00016 0.00012 -0.00006 0.00030 0.00014 -0.00018 -0.00037 0.00021 0.00020 0.00022 0.00022 -0.00038 -0.00019 -0.00002 0.00019 0.00025 0.00000 -0.00030 -0.00027 0.00014 0.00031 -0.00010 -0.00004 -0.00013 -0.00012 0.00002 -0.00005 0.00010 0.00002 -0.00009 -0.00001 0.00011 0.00001 0.00009 0.00020 0.00033 -0.00037 -0.00036 0.00030 0.00031 0.00044 -0.00040 -0.00005 0.00006 -0.00010 0.00006 -0.00018 -0.00035 -0.00018 -0.00002 0.00000 0.00060 0.00065 0.00004 -0.00003 0.00000 0.00032 -0.00003 0.00004 0.00001 -0.00020 -0.00003 0.00006 0.00015 -0.00033 0.00001 0.00114 -0.00007 0.00001 -0.00000 0.00048 0.00002 -0.00004 0.00002 0.00001 0.00041 0.00001 -0.00005 -0.00001 -0.00025 0.00029 -0.00004 -0.00017 0.00003 -0.00005 -0.00018 -0.00005 0.00031 -0.00042 0.00018 -0.00012 -0.00004 0.00015 -0.00038 0.00007 -0.00026 0.00005 -0.00003 -0.00007 0.00063 -0.00096 -0.00004 0.00009 0.00027 0.00014 0.00030 -0.00023 0.00065 -0.00004 -0.00025 0.00031 0.00027 -0.00001 -0.00042 0.00018 -0.00003 -0.00010 -0.00000 -0.00030 -0.00004 0.00034 0.00014 0.00007 -0.00020 -0.00017 -0.00056 -0.00073 -0.00057 -0.00057 0.00092 0.00062 -0.00005 0.00029 0.00020 0.00053 -0.00050 -0.00004 0.00020 0.00058 0.00053 0.00078 0.00006 -0.00026 -0.00014 0.00017 -0.00028 -0.00083 -0.00035 -0.00019 -0.00027 -0.00030 -0.00037 -0.00064 -0.00025 -0.00023 -0.00013 0.00026 0.00027 -0.00130 -0.00099 0.00073 0.00041 0.00292 0.00324 0.00313 -0.00301 -0.00282 0.00045 0.00067 0.00072 0.00044 0.00066 0.00071 1.85336 1.82182 3.39669 3.46124 1.93182 2.86155 1.85340 3.45424 1.85800 1.85224 1.82241 3.53463 1.97715 1.89540 2.76518 3.11265 1.82201 3.38896 1.85165 1.81830 1.82282 3.53746 1.84226 1.84644 1.83667 1.83821 3.04931 1.82275 1.89786 1.87524 1.94096 2.16075 2.77301 2.81453 2.78868 1.91023 2.13941 1.87333 2.71027 1.90612 1.90537 1.84868 1.87205 2.01077 2.08901 2.04022 2.20412 1.91299 2.80605 1.90269 2.09989 1.79645 1.87205 1.74154 2.01686 1.89510 2.01113 1.85099 2.86104 1.84730 1.95844 2.10740 1.75805 2.13261 1.73162 2.08761 1.81303 1.88722 2.99771 3.10966 2.91414 2.96064 3.12234 3.27749 2.94612 3.00227 -2.98408 0.88411 -0.91488 3.09421 0.94264 -3.12550 0.67626 -1.88715 -1.29078 2.42899 -2.58150 1.32773 0.90227 3.07358 -0.93519 -1.13678 2.84657 0.73826 -0.95164 2.97349 -0.97935 2.93854 0.87323 -2.42293 -0.38638 -0.40380 1.63275 2.35081 -1.53105 0.59567 0.37884 2.78017 -1.37630 -1.18970 2.82045 0.36221 3.01979 1.34404 -0.61528 -2.61535 -1.27985 0.81701 0.10594 1.87739 -2.13403 -2.01840 -0.24696 2.02481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000014 0.001612 0.000586 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.344136e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 25 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9808 0.9641 1.7971 1.8313 1.0223 1.5143 0.9808 1.8277 0.9832 0.9801 0.9644 1.8705 1.0463 1.003 1.4632 1.6473 0.9642 1.7928 0.9799 0.9622 0.9646 1.8717 0.9749 0.9771 0.9719 0.9727 1.6134 0.9645 1.0043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 1 13 1 2 2 8 7 4 4 10 5 5 14 4 4 16 13 5 5 5 6 6 18 10 10 20 17 23 23 24 8 8 8 12 12 26 1 1 1 2 5 6 7 7 7 8 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 25 25 25 3 6 6 7 17 17 8 11 11 25 10 12 12 14 16 16 16 28 28 15 6 18 21 18 21 21 20 21 21 19 24 27 27 12 26 27 26 27 27 107.4434 111.223 123.7857 158.8841 161.27 159.778 109.4505 122.5892 107.337 155.2694 109.237 109.1593 105.9282 107.2629 115.2001 119.7132 116.8918 126.3015 109.6032 160.7769 109.0202 120.2791 102.9842 107.2632 99.7779 115.5422 108.5732 115.2124 106.0671 163.8883 105.8448 112.2245 120.7273 100.7135 122.1905 99.2385 119.6008 103.8807 108.1351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 9 9 9 22 9 9 9 4 10 12 27 4 10 12 15 19 25 25 15 19 25 1 5 5 2 1 5 5 -1 -1 -1 -1 -2 -2 -2 171.7565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.1877 166.97 169.6127 178.8887 187.7823 168.8118 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 3 6 2 3 1 1 10 10 12 12 17 17 13 13 13 1 1 1 2 11 7 7 7 4 4 12 12 4 4 4 10 10 10 5 14 4 28 5 6 18 10 20 23 23 23 24 24 1 1 1 1 2 2 9 9 9 9 5 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 15 15 17 17 17 19 19 22 22 22 22 22 2 2 6 6 7 7 15 15 15 15 13 13 17 17 17 17 17 17 8 8 25 25 25 19 19 19 19 25 25 25 25 25 25 16 16 16 16 21 21 21 21 21 25 25 25 25 25 7 7 17 17 8 11 16 28 16 28 14 16 6 18 21 5 18 21 25 25 12 26 27 20 21 20 21 8 26 27 8 26 27 15 15 13 13 19 19 19 17 17 8 12 26 8 12 -170.9433 50.6977 -52.3858 177.3177 53.9569 -179.1133 38.7497 -108.1421 -73.9677 139.1405 -147.8807 76.0759 51.6847 176.07 -53.613 -65.1774 163.093 42.3142 -54.5169 170.3587 -56.0966 168.4132 50.0526 -138.8126 -22.1224 -23.1192 93.571 134.7278 -87.7086 34.1428 21.7133 159.2769 -78.8716 -68.0899 161.6565 20.7113 172.9975 76.8402 -35.4389 -150.028 -73.1574 46.973 6.0441 107.5279 -122.3119 -115.6712 -14.1874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0272980018 0 0 0 0 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:-2.367,-1.312,-.5739;-2.5933,-.4029,-.2872;-3.1874,-1.7547,-.8064;2.1218,1.1868,.5939;.9952,-2.1402,.1123;-1.2286,-1.9465,.5494;-2.4572,1.2798,.2794;-1.8205,1.7248,-.3119;1.3188,1.7963,.8265;.6595,1.2903,1.4586;-3.218,1.8606,.3674;.8065,1.9973,-.0158;1.6872,-1.9444,-.5528;2.046,-2.7829,-.8546;3.1374,.2263,.162;2.7711,-.6508,-.0771;-.4541,-2.0739,1.1449;-.6626,-2.8032,1.7356;-.3702,.5534,2.1778;-1.2349,.8683,1.8738;-.3556,-.402,1.9818;-.0921,-.3756,-2.2408;-.9111,-.8337,-2.0091;.6215,-.9192,-1.8729;-.2325,1.9928,-1.2445;-.1376,2.6871,-1.9036;-.1387,1.1068,-1.7156;3.942,.1031,.6705; 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0.8253067 0.6894388 0.5722528 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= 321 321 321 321 321 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= 2.16D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -7.04796479e-01 9.54522505e-01 -9.77868037e-02 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 0.003955573 -0.000030501 -0.001462871 -0.001789611 0.002207941 0.000752602 -0.002568297 -0.001608289 -0.001026219 -0.001808133 0.001588601 0.000507271 -0.001730461 -0.001556453 0.001956126 -0.001890654 -0.000817118 -0.000814657 0.001806166 -0.002759133 0.002252859 0.001859687 0.002339372 -0.002104797 0.000417504 0.001022116 0.000120134 0.001452732 0.000911072 -0.001178837 -0.002605052 0.001718704 0.000457239 0.000770966 -0.000296327 0.001027928 0.000057880 0.004338315 -0.002000643 0.001292731 -0.003042122 -0.001002657 -0.000102418 0.001057043 -0.000425073 -0.000152004 -0.002319888 -0.000676490 0.002676539 0.002548470 0.000118293 -0.000585541 -0.002490971 0.001971665 0.000609253 0.000245230 0.001299813 -0.003311716 0.000484371 -0.000843851 -0.000303994 -0.002455701 -0.000090017 0.000382488 0.001551942 -0.000394584 -0.003216634 -0.002524853 0.001074247 0.002614747 -0.002634713 0.000928474 -0.001178182 0.000312661 0.001528123 -0.000105712 0.002197015 -0.001915919 0.000019346 0.000450506 -0.000919198 0.003432796 -0.000437290 0.000861040 0.004338315 0.001728456 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.668127378547 -688.668128294641 -0.000000916094 -688.668128263583 0.000000031058 -688.668128333572 -0.000000069989 -688.668128333842 -0.000000000270 -688.668128333911 -0.000000000069 -688.668128333904 0.000000000006 -688.668128334 7 6.864474831888e+02 -2.883564739460e+03 8.741708624285e+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) PT17752.900S Tue Aug 1 12:32:16 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 -0.714858 0.379356 0.346571 0.501077 0.371038 0.391417 -0.694609 0.355411 -0.604783 0.458867 0.344903 0.413895 -0.698375 0.329670 -0.668534 0.393256 -0.722517 0.336740 -0.602030 0.325587 0.367728 -0.607962 0.321549 0.344896 -0.789391 0.342951 0.456340 0.321805 1.00000 -19.31608 -19.28962 -19.28915 -19.28687 -19.28399 -19.28370 -19.27637 -19.27170 -19.25598 -1.22418 -1.18616 -1.17976 -1.17338 -1.16949 -1.16917 -1.16027 -1.15667 -1.14170 -0.72846 -0.71617 -0.70883 -0.70548 -0.69956 -0.69585 -0.69298 -0.69084 -0.68223 -0.66837 -0.59565 -0.58460 -0.56860 -0.56515 -0.55739 -0.54551 -0.53760 -0.53124 -0.51722 -0.48906 -0.48646 -0.48583 -0.48082 -0.47839 -0.47220 -0.46840 -0.45447 -0.14263 -0.11136 -0.10323 -0.08254 -0.07916 -0.07367 -0.04388 -0.03379 -0.02635 -0.02461 -0.01288 -0.00857 -0.00515 0.00126 0.01753 0.02155 0.02844 0.03111 0.03581 0.04284 0.04897 0.05164 0.06391 0.07104 0.08536 0.08543 0.08804 0.09497 0.09764 0.10090 0.10839 0.10948 0.11384 0.11801 0.12333 0.12598 0.12934 0.13282 0.14620 0.15435 0.15874 0.16730 0.16905 0.17664 0.19251 0.21025 0.21644 0.24487 0.26541 0.28015 0.29306 0.30953 0.31877 0.32608 0.33651 0.37253 0.37449 0.38501 0.38682 0.40529 0.41359 0.41894 0.42716 0.43967 0.44106 0.45207 0.46157 0.47312 0.47706 0.49927 0.50489 0.51904 0.55047 0.55428 0.76656 0.77106 0.78053 0.78744 0.80589 0.81933 0.83711 0.84825 0.85153 0.85946 0.87010 0.87922 0.88894 0.89146 0.89997 0.90829 0.91300 0.92011 0.92754 0.93026 0.93344 0.94604 0.95326 0.97094 0.97610 0.99850 1.01737 1.04970 1.07092 1.11224 1.12207 1.13004 1.14118 1.14544 1.15657 1.16566 1.17740 1.20409 1.20752 1.21821 1.22781 1.24076 1.26735 1.26781 1.28843 1.30732 1.33368 1.34557 1.35740 1.36751 1.38387 1.39987 1.40860 1.41818 1.44017 1.44246 1.45628 1.47433 1.47836 1.49802 1.52241 1.53100 1.56139 1.57018 1.59367 1.61500 1.63573 1.64779 1.66033 1.66582 1.68502 1.73921 1.76688 1.87683 1.88220 1.88753 1.88931 1.89433 1.90261 2.03014 2.03875 2.04696 2.09438 2.11335 2.12274 2.13522 2.14332 2.14991 2.15695 2.19180 2.21564 2.22630 2.25741 2.33309 2.36830 2.37732 2.39019 2.41396 2.42278 2.45796 2.48192 2.49552 2.51600 2.52224 2.55485 2.59445 2.61815 2.64396 2.65117 2.68643 2.70767 2.75346 2.92161 2.92999 2.94313 2.94534 2.95728 2.97022 2.98379 2.98985 3.00101 3.00185 3.01038 3.03369 3.03657 3.05712 3.06925 3.07316 3.12995 3.13662 3.14963 3.15098 3.16051 3.18197 3.18464 3.19232 3.21072 3.23530 3.46159 3.53652 3.54416 3.54863 3.55811 3.57813 3.58379 3.59640 3.63192 3.68593 3.72413 3.73980 3.74307 3.75429 3.76146 3.76428 3.78774 3.79447 3.80918 4.80464 4.84108 4.84828 4.86943 4.87486 4.88047 4.89471 4.90042 4.97947 5.17306 5.20551 5.25015 5.26088 5.27691 5.29824 5.33772 5.35993 5.49121 5.50036 5.50206 5.51315 5.52846 5.53903 5.55883 5.57005 5.58567 5.66801 49.72022 49.75047 49.75275 49.76166 49.76668 49.77062 49.78533 49.79630 49.81033 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 -0.704681 0.369689 0.346207 0.495176 0.370988 0.373984 -0.695083 0.355262 -0.574233 0.459645 0.347405 0.406113 -0.692987 0.327242 -0.688815 0.389379 -0.707723 0.337375 -0.621058 0.332621 0.372016 -0.628278 0.330718 0.344654 -0.766948 0.347388 0.437475 0.336471 1.00000 -5.56077931e-01 9.14283272e-01 1.30264420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4134 2.3239 0.3311 2.7400 -17.6812 -28.1158 -56.7729 4.8567 -0.8879 -7.0439 16.5088 6.0742 -22.5829 4.8567 -0.8879 -7.0439 5.9867 34.5671 2.5976 -14.8793 8.8360 -3.1526 -5.0716 5.5682 12.1821 3.7569 -522.1809 -632.8400 -600.1488 19.5989 -34.6412 54.2480 -87.9328 -0.8971 -68.0659 -200.0209 -266.5988 -152.5140 57.2318 16.8719 6.9400 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6681283 3.044E-9 2.057E-5 11.5768532,5.2095715,-16.7864246,-4.0341928,1.1319237,-5.3235775 C01 [X(H19O9)] -0.6256245 -0.864271 -0.1540616 -0.000020207 -0.000032096 -0.000003297 0.000010767 0.000018284 -0.000001791 -0.000005152 0.000007683 -0.000004720 0.000039558 -0.000066144 0.000011547 -0.000011472 0.000000430 -0.000012753 0.000020397 0.000017265 0.000004844 -0.000021379 -0.000007705 0.000024181 0.000029223 -0.000003800 -0.000002352 -0.000000761 0.000047988 -0.000024368 0.000005616 -0.000022505 0.000026751 -0.000008606 0.000002746 -0.000003714 -0.000040635 0.000005455 -0.000009202 -0.000019928 0.000028365 0.000000965 0.000019152 -0.000007027 0.000004534 0.000002246 0.000003146 0.000014436 -0.000010121 0.000013744 -0.000016618 -0.000012282 -0.000053870 0.000032396 -0.000025444 0.000002402 0.000001717 -0.000015425 0.000024510 -0.000008513 -0.000013527 -0.000018996 0.000007995 0.000055345 0.000019475 -0.000051745 0.000030832 0.000019559 0.000020550 -0.000008078 -0.000006893 0.000007150 -0.000008289 -0.000008717 -0.000007561 0.000028733 0.000012312 -0.000001249 -0.000009815 -0.000000998 -0.000005817 -0.000011744 -0.000006730 -0.000005784 0.000000998 0.000012119 0.000002418 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:-2.3859,-1.2989,-.5876;-2.6443,-.397,-.3019;-3.1783,-1.7343,-.9221;2.1183,1.2345,.5927;1.0386,-2.2389,.1348;-1.2509,-2.0524,.5845;-2.4588,1.3302,.2778;-1.8513,1.8122,-.3217;1.3213,1.8288,.8306;.6438,1.2812,1.4101;-3.2141,1.9059,.4451;.8306,2.0732,-.0092;1.7181,-2.0096,-.5343;2.0809,-2.8378,-.8691;3.1511,.2202,.1484;2.8248,-.677,-.0726;-.4675,-2.1656,1.1678;-.67,-2.8797,1.7837;-.4187,.5129,2.0596;-1.2767,.804,1.6997;-.3798,-.4531,1.9181;-.0997,-.3769,-2.0397;-.9114,-.8416,-1.7756;.6368,-.934,-1.734;-.2527,2.0977,-1.25;-.1717,2.7668,-1.9401;-.1506,1.1944,-1.6769;4.0634,.1667,.4496; Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization basicity/ CONF1 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:-2.3859,-1.2989,-.5876;-2.6443,-.397,-.3019;-3.1783,-1.7343,-.9221;2.1183,1.2345,.5927;1.0386,-2.2389,.1348;-1.2509,-2.0524,.5845;-2.4588,1.3302,.2778;-1.8513,1.8122,-.3217;1.3213,1.8288,.8306;.6438,1.2812,1.4101;-3.2141,1.9059,.4451;.8306,2.0732,-.0092;1.7181,-2.0096,-.5343;2.0809,-2.8378,-.8691;3.1511,.2202,.1484;2.8248,-.677,-.0726;-.4675,-2.1656,1.1678;-.67,-2.8797,1.7837;-.4187,.5129,2.0596;-1.2767,.804,1.6997;-.3798,-.4531,1.9181;-.0997,-.3769,-2.0397;-.9114,-.8416,-1.7756;.6368,-.9339,-1.734;-.2527,2.0977,-1.25;-.1717,2.7668,-1.9401;-.1506,1.1944,-1.6769;4.0634,.1667,.4496; Optimization basicity/ CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 7 7 8 9 9 10 12 13 13 15 15 17 17 19 19 22 22 22 25 25 2 3 6 7 9 15 13 17 17 8 11 25 10 12 19 25 14 16 16 28 18 21 20 21 23 24 27 26 27 0.9808 0.9641 1.7971 1.8313 1.0223 1.5143 0.9808 1.8277 0.9832 0.9801 0.9644 1.8705 1.0463 1.003 1.4632 1.6473 0.9642 1.7928 0.9799 0.9622 0.9646 1.8717 0.9749 0.9771 0.9719 0.9727 1.6134 0.9645 1.0043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 3 1 13 1 2 2 8 7 4 4 10 5 5 14 4 4 16 13 5 5 5 6 6 18 10 10 20 17 23 23 24 8 8 8 12 12 26 1 1 1 2 5 6 7 7 7 8 9 9 9 13 13 13 15 15 15 16 17 17 17 17 17 17 19 19 19 21 22 22 22 25 25 25 25 25 25 3 6 6 7 17 17 8 11 11 25 10 12 12 14 16 16 16 28 28 15 6 18 21 18 21 21 20 21 21 19 24 27 27 12 26 27 26 27 27 107.4434 111.223 123.7857 158.8841 161.27 159.778 109.4505 122.5892 107.337 155.2694 109.237 109.1593 105.9282 107.2629 115.2001 119.7132 116.8918 126.3015 109.6032 160.7769 109.0202 120.2791 102.9842 107.2632 99.7779 115.5422 108.5732 115.2124 106.0671 163.8883 105.8448 112.2245 120.7273 100.7135 122.1905 99.2385 119.6008 103.8807 108.1351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 9 9 9 22 9 9 9 22 4 10 12 27 4 10 12 27 15 19 25 25 15 19 25 25 1 5 5 2 1 5 5 2 -1 -1 -1 -1 -2 -2 -2 -2 171.7565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.1877 166.97 169.6127 178.8887 187.7823 168.8118 172.0273 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 3 6 2 3 1 1 10 10 12 12 17 17 13 13 13 1 1 1 2 11 7 7 7 4 4 12 12 4 4 4 10 10 10 5 14 4 28 5 6 18 10 20 23 23 23 24 24 24 1 1 1 1 2 2 9 9 9 9 5 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 9 9 9 9 9 9 9 13 13 15 15 17 17 17 19 19 22 22 22 22 22 22 2 2 6 6 7 7 15 15 15 15 13 13 17 17 17 17 17 17 8 8 25 25 25 19 19 19 19 25 25 25 25 25 25 16 16 16 16 21 21 21 21 21 25 25 25 25 25 25 7 7 17 17 8 11 16 28 16 28 14 16 6 18 21 5 18 21 25 25 12 26 27 20 21 20 21 8 26 27 8 26 27 15 15 13 13 19 19 19 17 17 8 12 26 8 12 26 -170.9433 50.6977 -52.3858 177.3177 53.9569 -179.1133 38.7497 -108.1421 -73.9677 139.1405 -147.8807 76.0759 51.6847 176.07 -53.613 -65.1774 163.093 42.3142 -54.5169 170.3587 -56.0966 168.4132 50.0526 -138.8126 -22.1224 -23.1192 93.571 134.7278 -87.7086 34.1428 21.7133 159.2769 -78.8716 -68.0899 161.6565 20.7113 172.9975 76.8402 -35.4389 -150.028 -73.1574 46.973 6.0441 107.5279 -122.3119 -115.6712 -14.1874 115.9727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00046 0.00060 0.00075 0.00088 0.00110 0.00125 0.00298 0.00319 0.00425 0.00551 0.00638 0.00739 0.00774 0.00792 0.00896 0.00920 0.00948 0.01014 0.01106 0.01140 0.01164 0.01204 0.01259 0.01309 0.01470 0.01532 0.01583 0.01729 0.01747 0.01833 0.01881 0.02126 0.02255 0.02460 0.02661 0.02794 0.02933 0.03187 0.03451 0.03661 0.03853 0.04157 0.05254 0.05452 0.05820 0.06070 0.06471 0.07432 0.08043 0.08334 0.08591 0.08809 0.09636 0.10047 0.13060 0.16333 0.31015 0.36001 0.39464 0.40600 0.42644 0.44709 0.46050 0.46380 0.46673 0.47766 0.48021 0.48707 0.48878 0.53028 0.53143 0.53247 0.53272 0.53337 0.54037 0.55162 0.63462 Angle between quadratic step and forces= 77.15 degrees. 1 2 3 0.00206221 0.00001274 0.00000000 0.00000804 0.00000326 0.00000326 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 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 1.85337 1.82182 3.39609 3.46059 1.93178 2.86158 1.85339 3.45391 1.85803 1.85221 1.82240 3.53483 1.97718 1.89534 2.76503 3.11298 1.82200 3.38782 1.85172 1.81829 1.82282 3.53698 1.84224 1.84648 1.83664 1.83820 3.04890 1.82273 1.89791 1.87524 1.94121 2.16047 2.77305 2.81469 2.78865 1.91027 2.13959 1.87338 2.70996 1.90654 1.90519 1.84880 1.87209 2.01062 2.08939 2.04015 2.20438 1.91294 2.80609 1.90276 2.09927 1.79741 1.87210 1.74145 2.01659 1.89496 2.01083 1.85122 2.86039 1.84734 1.95869 2.10709 1.75778 2.13263 1.73204 2.08743 1.81306 1.88731 2.99772 3.10996 2.91418 2.96030 3.12220 3.27742 2.94632 3.00244 -2.98352 0.88484 -0.91431 3.09478 0.94173 -3.12612 0.67631 -1.88744 -1.29098 2.42846 -2.58100 1.32778 0.90207 3.07300 -0.93572 -1.13756 2.84651 0.73852 -0.95150 2.97332 -0.97907 2.93937 0.87358 -2.42274 -0.38611 -0.40351 1.63312 2.35144 -1.53080 0.59590 0.37897 2.77991 -1.37657 -1.18839 2.82144 0.36148 3.01938 1.34112 -0.61852 -2.61848 -1.27684 0.81983 0.10549 1.87672 -2.13475 -2.01884 -0.24762 2.02411 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00002 0.00002 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00000 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00001 -0.00005 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00066 -0.00013 0.00034 -0.00108 -0.00001 0.00049 -0.00007 0.00005 0.00001 0.00025 -0.00007 0.00005 0.00016 -0.00021 0.00004 0.00035 -0.00001 0.00001 -0.00001 -0.00010 -0.00001 0.00000 0.00003 -0.00002 -0.00014 -0.00001 -0.00005 0.00002 -0.00008 0.00090 0.00035 -0.00042 0.00065 0.00018 -0.00007 -0.00001 0.00108 -0.00093 0.00039 -0.00031 -0.00014 0.00222 -0.00192 -0.00067 -0.00036 0.00017 0.00089 0.00059 0.00299 -0.00461 -0.00008 -0.00007 0.00070 0.00090 0.00035 -0.00001 0.00191 0.00013 0.00080 0.00145 -0.00010 -0.00011 -0.00085 0.00095 -0.00038 0.00012 0.00001 -0.00094 -0.00051 -0.00007 0.00068 0.00016 0.00006 -0.00076 0.00015 -0.00106 0.00041 -0.00049 0.00099 0.00110 -0.00102 0.00113 -0.00044 0.00170 -0.00187 -0.00102 -0.00065 0.00224 0.00117 0.00155 -0.00265 -0.00336 0.00085 0.00080 -0.00167 -0.00288 -0.00230 -0.00066 -0.00001 -0.00099 -0.00034 -0.00089 -0.00026 0.00010 0.00029 0.00092 0.00128 -0.00160 -0.00181 0.00099 -0.00061 0.01641 0.01711 0.01695 -0.01611 -0.01477 0.00221 0.00186 0.00281 0.00027 -0.00008 0.00087 0.00003 -0.00001 0.00066 -0.00013 0.00034 -0.00109 -0.00001 0.00049 -0.00007 0.00005 0.00001 0.00025 -0.00007 0.00005 0.00016 -0.00021 0.00004 0.00035 -0.00001 0.00001 -0.00001 -0.00010 -0.00001 0.00000 0.00003 -0.00002 -0.00014 -0.00001 -0.00005 0.00002 -0.00008 0.00090 0.00035 -0.00042 0.00065 0.00018 -0.00007 -0.00001 0.00108 -0.00092 0.00039 -0.00031 -0.00014 0.00222 -0.00192 -0.00067 -0.00036 0.00017 0.00089 0.00058 0.00299 -0.00460 -0.00008 -0.00008 0.00070 0.00090 0.00036 -0.00002 0.00189 0.00013 0.00079 0.00145 -0.00010 -0.00011 -0.00085 0.00095 -0.00038 0.00012 0.00001 -0.00094 -0.00051 -0.00007 0.00068 0.00016 0.00007 -0.00076 0.00015 -0.00106 0.00041 -0.00049 0.00099 0.00111 -0.00102 0.00113 -0.00045 0.00170 -0.00186 -0.00101 -0.00065 0.00225 0.00118 0.00155 -0.00265 -0.00336 0.00085 0.00081 -0.00167 -0.00288 -0.00230 -0.00067 -0.00002 -0.00099 -0.00035 -0.00089 -0.00026 0.00010 0.00029 0.00092 0.00128 -0.00160 -0.00180 0.00100 -0.00061 0.01641 0.01710 0.01696 -0.01612 -0.01477 0.00221 0.00186 0.00281 0.00027 -0.00008 0.00087 1.85340 1.82181 3.39676 3.46046 1.93211 2.86050 1.85339 3.45441 1.85796 1.85226 1.82241 3.53508 1.97711 1.89539 2.76519 3.11277 1.82204 3.38817 1.85171 1.81830 1.82281 3.53688 1.84223 1.84649 1.83667 1.83818 3.04876 1.82273 1.89786 1.87526 1.94113 2.16137 2.77340 2.81428 2.78930 1.91045 2.13952 1.87338 2.71104 1.90562 1.90558 1.84848 1.87195 2.01284 2.08747 2.03947 2.20402 1.91310 2.80698 1.90334 2.10225 1.79281 1.87202 1.74137 2.01729 1.89586 2.01119 1.85120 2.86228 1.84747 1.95948 2.10853 1.75769 2.13251 1.73119 2.08838 1.81268 1.88744 2.99773 3.10903 2.91367 2.96023 3.12288 3.27758 2.94639 3.00168 -2.98338 0.88378 -0.91389 3.09429 0.94271 -3.12501 0.67529 -1.88631 -1.29143 2.43016 -2.58287 1.32676 0.90142 3.07525 -0.93454 -1.13601 2.84386 0.73516 -0.95065 2.97413 -0.98074 2.93649 0.87129 -2.42340 -0.38613 -0.40450 1.63277 2.35055 -1.53106 0.59600 0.37926 2.78083 -1.37529 -1.18999 2.81964 0.36248 3.01876 1.35753 -0.60142 -2.60152 -1.29295 0.80506 0.10770 1.87858 -2.13193 -2.01857 -0.24770 2.02498 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000014 0.007312 0.002073 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.634166e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 634.3055215086 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) -0.0272559999 0.000000 0.980764 0.000000 0.964064 1.567859 0.000000 5.300824 5.113165 6.257987 0.000000 3.623848 4.140903 4.376521 3.666037 0.000000 1.797136 2.338309 2.466987 4.706891 2.340657 0.000000 2.768808 1.831263 3.368733 4.588887 4.999020 3.604817 0.000000 3.167856 2.347253 3.833905 4.114306 4.997088 4.014514 0.980147 0.000000 5.053477 4.686506 6.001241 1.022253 4.136492 4.662686 3.852736 3.375470 0.000000 4.452751 4.069295 5.398265 1.686563 3.764800 3.922302 3.303111 3.083268 1.046280 0.000000 3.467458 2.487154 3.888624 5.376552 5.946521 4.420592 0.964371 1.566536 4.552478 4.025550 0.000000 4.695865 4.273441 5.603705 1.650437 4.319492 4.658886 3.384421 2.712613 1.002971 1.636039 4.073587 0.000000 4.165372 4.656724 4.919445 3.457542 0.980774 3.173040 5.409234 5.233717 4.093197 3.970475 6.373159 4.211023 0.000000 4.732777 5.348524 5.373981 4.326888 1.566131 3.718906 6.268637 6.114249 5.024308 4.922056 7.229583 5.140098 0.964161 0.000000 5.788587 5.845590 6.710284 1.514284 3.241909 4.973159 5.720141 5.270665 2.530117 3.000773 6.591389 2.973812 2.737092 3.395880 0.000000 5.272882 5.481093 6.154449 2.143719 2.381847 4.351410 5.662842 5.303206 3.058665 3.284811 6.588485 3.397706 1.792758 2.420142 0.979888 0.000000 2.740907 3.166450 3.449952 4.310117 1.827733 0.983225 4.120371 4.467176 4.389599 3.629609 4.964175 4.586625 2.774500 3.330848 4.452528 3.820141 0.000000 3.326609 3.796276 3.863317 5.110722 2.459456 1.568463 4.815660 5.276530 5.200373 4.379377 5.582683 5.476986 3.439930 3.821820 5.185014 4.528973 0.964595 0.000000 3.762992 3.370155 4.642835 3.018033 3.660736 3.073955 2.829243 3.067690 2.503889 1.463189 3.515871 2.876618 4.202040 5.104137 4.059789 4.059843 2.823478 3.413080 0.000000 3.299137 2.705412 4.114965 3.596782 4.131426 3.066456 1.922540 2.330828 2.924970 1.999992 2.557729 2.995349 4.677171 5.579849 4.727925 4.707109 3.123453 3.734231 0.974871 0.000000 3.319395 3.171713 4.188084 3.293176 2.895008 2.257214 3.192648 3.509060 3.046899 2.076949 3.970916 3.400258 3.583020 4.417015 4.006562 3.779220 1.871688 2.447564 0.977117 1.559615 0.000000 2.861050 3.081502 3.545399 3.800736 3.080805 3.319523 3.721582 3.288121 3.888893 3.899180 4.591861 3.315275 2.869941 3.490222 3.963858 3.537281 3.690897 4.605263 4.206874 4.094319 3.968485 0.000000 1.947988 2.317883 2.581561 4.370125 3.066652 2.674197 3.365632 3.168579 4.348431 4.132065 4.216988 3.827601 3.133556 3.709479 4.618784 4.109314 3.257804 4.108657 4.097086 3.862573 3.751951 0.971910 0.000000 3.253298 3.620069 3.981818 3.508640 2.314450 3.192118 4.330825 3.965655 3.831322 3.846124 5.257641 3.472067 1.940513 2.541309 3.346242 2.759300 3.340127 4.227072 4.195077 4.297956 3.821334 0.972734 1.551476 0.000000 4.065283 3.583633 4.832319 3.124488 4.731956 4.645993 2.791086 1.870549 2.622803 2.923482 3.417663 1.647318 4.611576 5.472697 4.131216 4.307715 4.905856 5.844024 3.673218 3.379875 4.069403 2.602047 3.057748 3.196326 0.000000 4.823056 4.336707 5.507814 3.742567 5.552167 5.546391 3.494792 2.520251 3.284159 3.754410 3.960652 2.283356 5.325555 6.134554 4.678469 4.932128 5.837299 6.782166 4.597597 4.280414 5.029570 3.146050 3.687105 3.793617 0.964548 0.000000 3.521349 3.262206 4.279529 3.209458 4.060041 4.106862 3.027730 2.260717 2.976070 3.188806 3.794029 2.125123 3.881149 4.678771 3.896445 3.863791 4.413842 5.370690 3.807584 3.580858 3.961211 1.613407 2.175755 2.270040 1.004329 1.594390 0.000000 6.694565 6.773198 7.611716 2.223537 3.877592 5.760586 6.627378 6.187590 3.229060 3.722716 7.482477 3.781050 3.347413 3.833632 0.962198 1.587029 5.146283 5.784958 4.775051 5.521399 4.720462 4.880942 5.542275 4.209671 5.024566 5.514229 4.830726 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:-2.2811,1.4884,.5045;-2.6044,.6093,.214;-3.0448,1.9904,.8113;2.032,-1.4184,-.5186;1.2313,2.1357,-.1095;-1.0501,2.1372,-.6329;-2.5449,-1.1311,-.3527;-1.9993,-1.658,.2681;1.1964,-1.9459,-.7801;.5858,-1.3477,-1.3835;-3.3398,-1.6431,-.5424;.6602,-2.1431,.0442;1.8674,1.8551,.5823;2.287,2.6524,.9255;3.1309,-.4905,-.0448;2.8736,.4321,.162;-.2416,2.1811,-1.1907;-.364,2.9055,-1.8157;-.3875,-.498,-2.0702;-1.2779,-.7143,-1.7374;-.2728,.4624,-1.9312;-.1275,.389,2.0339;-.8888,.9179,1.7417;.6622,.8809,1.7502;-.4607,-2.0694,1.2491;-.4579,-2.7384,1.944;-.2975,-1.1749,1.6757;4.0537,-.5151,-.3162; 0.8253067 0.6894388 0.5722528 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= 2.16D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668128333925 -688.668128334 1 6.864474856379e+02 -2.883564741210e+03 8.741708617298e+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. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. 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= 3.67D+01 1.10D+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= 1.31D+00 2.05D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.09D-02 1.59D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.78D-05 9.55D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.37D-08 2.02D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.18D-11 3.29D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.27D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.738 0.820 77.793 0.471 -1.272 69.307 93.065 0.898 91.970 0.552 -1.640 83.078 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8377.299S Tue Aug 1 12:49:52 2023 -19.31608 -19.28962 -19.28915 -19.28687 -19.28399 -19.28370 -19.27637 -19.27170 -19.25598 -1.22418 -1.18616 -1.17976 -1.17338 -1.16949 -1.16917 -1.16027 -1.15667 -1.14170 -0.72846 -0.71617 -0.70883 -0.70548 -0.69956 -0.69585 -0.69298 -0.69084 -0.68223 -0.66837 -0.59565 -0.58460 -0.56860 -0.56515 -0.55739 -0.54551 -0.53760 -0.53124 -0.51722 -0.48906 -0.48646 -0.48583 -0.48082 -0.47839 -0.47220 -0.46840 -0.45447 -0.14263 -0.11136 -0.10323 -0.08254 -0.07916 -0.07367 -0.04388 -0.03379 -0.02635 -0.02461 -0.01288 -0.00857 -0.00515 0.00126 0.01753 0.02155 0.02844 0.03111 0.03581 0.04284 0.04897 0.05164 0.06391 0.07104 0.08536 0.08543 0.08804 0.09497 0.09764 0.10090 0.10839 0.10948 0.11384 0.11801 0.12333 0.12598 0.12934 0.13282 0.14620 0.15435 0.15874 0.16730 0.16905 0.17664 0.19251 0.21025 0.21644 0.24487 0.26541 0.28015 0.29306 0.30953 0.31877 0.32608 0.33651 0.37253 0.37449 0.38501 0.38682 0.40529 0.41359 0.41894 0.42716 0.43967 0.44106 0.45207 0.46157 0.47312 0.47706 0.49927 0.50489 0.51904 0.55047 0.55428 0.76656 0.77106 0.78053 0.78744 0.80589 0.81933 0.83711 0.84825 0.85153 0.85946 0.87010 0.87922 0.88894 0.89146 0.89997 0.90829 0.91300 0.92011 0.92754 0.93026 0.93344 0.94604 0.95326 0.97094 0.97610 0.99850 1.01737 1.04970 1.07092 1.11224 1.12207 1.13004 1.14118 1.14544 1.15657 1.16566 1.17740 1.20409 1.20752 1.21821 1.22781 1.24076 1.26735 1.26781 1.28843 1.30732 1.33368 1.34557 1.35740 1.36751 1.38387 1.39987 1.40860 1.41818 1.44017 1.44246 1.45628 1.47433 1.47836 1.49802 1.52241 1.53100 1.56139 1.57018 1.59367 1.61500 1.63573 1.64779 1.66033 1.66582 1.68502 1.73921 1.76688 1.87683 1.88220 1.88753 1.88931 1.89433 1.90261 2.03014 2.03875 2.04696 2.09438 2.11335 2.12274 2.13522 2.14332 2.14991 2.15695 2.19180 2.21564 2.22630 2.25741 2.33309 2.36830 2.37732 2.39019 2.41396 2.42278 2.45796 2.48192 2.49552 2.51600 2.52224 2.55485 2.59445 2.61815 2.64396 2.65117 2.68643 2.70767 2.75346 2.92161 2.92999 2.94313 2.94534 2.95728 2.97022 2.98379 2.98985 3.00101 3.00185 3.01038 3.03369 3.03657 3.05712 3.06925 3.07316 3.12995 3.13662 3.14963 3.15098 3.16051 3.18197 3.18464 3.19232 3.21072 3.23530 3.46159 3.53652 3.54416 3.54863 3.55811 3.57813 3.58379 3.59640 3.63192 3.68593 3.72413 3.73980 3.74307 3.75429 3.76146 3.76428 3.78774 3.79447 3.80918 4.80464 4.84108 4.84828 4.86943 4.87486 4.88047 4.89471 4.90042 4.97947 5.17306 5.20551 5.25015 5.26088 5.27691 5.29824 5.33772 5.35993 5.49121 5.50036 5.50206 5.51315 5.52846 5.53903 5.55883 5.57005 5.58567 5.66801 49.72022 49.75047 49.75275 49.76166 49.76668 49.77062 49.78533 49.79630 49.81033 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 -0.704681 0.369688 0.346207 0.495176 0.370988 0.373984 -0.695083 0.355262 -0.574234 0.459645 0.347405 0.406113 -0.692987 0.327242 -0.688815 0.389379 -0.707723 0.337375 -0.621058 0.332621 0.372016 -0.628278 0.330718 0.344654 -0.766948 0.347388 0.437475 0.336471 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 0.011215 0.007584 0.786701 0.005243 0.037034 0.003636 0.083579 0.047094 0.017914 1.00000 -5.56078049e-01 9.14283458e-01 1.30264475e-01 8.07382459e+01 8.19507805e-01 7.77925297e+01 4.71018960e-01 -1.27209831e+00 6.93071112e+01 -4.7691 -2.6176 -0.0006 0.0005 0.0008 3.5175 56.5262 67.3872 72.7460 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 56.5260 67.3870 72.7442 79.5244 84.6005 92.1848 102.0447 125.7020 168.8680 174.1654 175.1404 182.9050 188.2578 209.1047 217.2107 233.0435 247.9641 259.1553 271.9079 326.5980 337.7504 348.9210 355.3048 360.9149 384.6019 410.8100 412.6083 468.7782 499.4063 502.4849 515.4406 536.8277 554.7907 573.3773 597.4028 624.6045 671.7866 673.8995 730.8790 744.0357 786.9958 807.4814 832.7412 859.1313 884.2901 921.3226 1042.3843 1127.4310 1370.0636 1618.8800 1631.0833 1637.2296 1645.0996 1655.5443 1666.8157 1695.1253 1700.3581 1745.1821 1825.2065 2383.5169 2789.8577 3046.4138 3167.7208 3441.6114 3495.4370 3511.7963 3541.1961 3550.7851 3594.2442 3655.3585 3656.7124 3712.5719 3845.2061 3847.2728 3852.3433 3854.3658 3856.9415 3881.5451 6.0067 5.6831 6.2665 5.4882 5.8985 5.9117 5.9051 6.9941 4.6850 4.6193 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6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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:-2.3859,-1.2989,-.5876;-2.6443,-.397,-.3019;-3.1783,-1.7343,-.9221;2.1183,1.2345,.5927;1.0386,-2.2389,.1348;-1.2509,-2.0524,.5845;-2.4588,1.3302,.2778;-1.8513,1.8122,-.3217;1.3213,1.8288,.8306;.6438,1.2812,1.4101;-3.2141,1.9059,.4451;.8306,2.0732,-.0092;1.7181,-2.0096,-.5343;2.0809,-2.8378,-.8691;3.1511,.2202,.1484;2.8248,-.677,-.0726;-.4675,-2.1656,1.1678;-.67,-2.8797,1.7837;-.4187,.5129,2.0596;-1.2767,.804,1.6997;-.3798,-.4531,1.9181;-.0997,-.3769,-2.0397;-.9114,-.8416,-1.7756;.6368,-.9339,-1.734;-.2527,2.0977,-1.25;-.1717,2.7668,-1.9401;-.1506,1.1944,-1.6769;4.0634,.1667,.4496; 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/ CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 45 634.3055215086 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) -0.0272559999 0.000000 0.980764 0.000000 0.964064 1.567859 0.000000 5.300824 5.113165 6.257987 0.000000 3.623848 4.140903 4.376521 3.666037 0.000000 1.797136 2.338309 2.466987 4.706891 2.340657 0.000000 2.768808 1.831263 3.368733 4.588887 4.999020 3.604817 0.000000 3.167856 2.347253 3.833905 4.114306 4.997088 4.014514 0.980147 0.000000 5.053477 4.686506 6.001241 1.022253 4.136492 4.662686 3.852736 3.375470 0.000000 4.452751 4.069295 5.398265 1.686563 3.764800 3.922302 3.303111 3.083268 1.046280 0.000000 3.467458 2.487154 3.888624 5.376552 5.946521 4.420592 0.964371 1.566536 4.552478 4.025550 0.000000 4.695865 4.273441 5.603705 1.650437 4.319492 4.658886 3.384421 2.712613 1.002971 1.636039 4.073587 0.000000 4.165372 4.656724 4.919445 3.457542 0.980774 3.173040 5.409234 5.233717 4.093197 3.970475 6.373159 4.211023 0.000000 4.732777 5.348524 5.373981 4.326888 1.566131 3.718906 6.268637 6.114249 5.024308 4.922056 7.229583 5.140098 0.964161 0.000000 5.788587 5.845590 6.710284 1.514284 3.241909 4.973159 5.720141 5.270665 2.530117 3.000773 6.591389 2.973812 2.737092 3.395880 0.000000 5.272882 5.481093 6.154449 2.143719 2.381847 4.351410 5.662842 5.303206 3.058665 3.284811 6.588485 3.397706 1.792758 2.420142 0.979888 0.000000 2.740907 3.166450 3.449952 4.310117 1.827733 0.983225 4.120371 4.467176 4.389599 3.629609 4.964175 4.586625 2.774500 3.330848 4.452528 3.820141 0.000000 3.326609 3.796276 3.863317 5.110722 2.459456 1.568463 4.815660 5.276530 5.200373 4.379377 5.582683 5.476986 3.439930 3.821820 5.185014 4.528973 0.964595 0.000000 3.762992 3.370155 4.642835 3.018033 3.660736 3.073955 2.829243 3.067690 2.503889 1.463189 3.515871 2.876618 4.202040 5.104137 4.059789 4.059843 2.823478 3.413080 0.000000 3.299137 2.705412 4.114965 3.596782 4.131426 3.066456 1.922540 2.330828 2.924970 1.999992 2.557729 2.995349 4.677171 5.579849 4.727925 4.707109 3.123453 3.734231 0.974871 0.000000 3.319395 3.171713 4.188084 3.293176 2.895008 2.257214 3.192648 3.509060 3.046899 2.076949 3.970916 3.400258 3.583020 4.417015 4.006562 3.779220 1.871688 2.447564 0.977117 1.559615 0.000000 2.861050 3.081502 3.545399 3.800736 3.080805 3.319523 3.721582 3.288121 3.888893 3.899180 4.591861 3.315275 2.869941 3.490222 3.963858 3.537281 3.690897 4.605263 4.206874 4.094319 3.968485 0.000000 1.947988 2.317883 2.581561 4.370125 3.066652 2.674197 3.365632 3.168579 4.348431 4.132065 4.216988 3.827601 3.133556 3.709479 4.618784 4.109314 3.257804 4.108657 4.097086 3.862573 3.751951 0.971910 0.000000 3.253298 3.620069 3.981818 3.508640 2.314450 3.192118 4.330825 3.965655 3.831322 3.846124 5.257641 3.472067 1.940513 2.541309 3.346242 2.759300 3.340127 4.227072 4.195077 4.297956 3.821334 0.972734 1.551476 0.000000 4.065283 3.583633 4.832319 3.124488 4.731956 4.645993 2.791086 1.870549 2.622803 2.923482 3.417663 1.647318 4.611576 5.472697 4.131216 4.307715 4.905856 5.844024 3.673218 3.379875 4.069403 2.602047 3.057748 3.196326 0.000000 4.823056 4.336707 5.507814 3.742567 5.552167 5.546391 3.494792 2.520251 3.284159 3.754410 3.960652 2.283356 5.325555 6.134554 4.678469 4.932128 5.837299 6.782166 4.597597 4.280414 5.029570 3.146050 3.687105 3.793617 0.964548 0.000000 3.521349 3.262206 4.279529 3.209458 4.060041 4.106862 3.027730 2.260717 2.976070 3.188806 3.794029 2.125123 3.881149 4.678771 3.896445 3.863791 4.413842 5.370690 3.807584 3.580858 3.961211 1.613407 2.175755 2.270040 1.004329 1.594390 0.000000 6.694565 6.773198 7.611716 2.223537 3.877592 5.760586 6.627378 6.187590 3.229060 3.722716 7.482477 3.781050 3.347413 3.833632 0.962198 1.587029 5.146283 5.784958 4.775051 5.521399 4.720462 4.880942 5.542275 4.209671 5.024566 5.514229 4.830726 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:-2.2811,1.4884,.5045;-2.6044,.6093,.214;-3.0448,1.9904,.8113;2.032,-1.4184,-.5186;1.2313,2.1357,-.1095;-1.0501,2.1372,-.6329;-2.5449,-1.1311,-.3527;-1.9993,-1.658,.2681;1.1964,-1.9459,-.7801;.5858,-1.3477,-1.3835;-3.3398,-1.6431,-.5424;.6602,-2.1431,.0442;1.8674,1.8551,.5823;2.287,2.6524,.9255;3.1309,-.4905,-.0448;2.8736,.4321,.162;-.2416,2.1811,-1.1907;-.364,2.9055,-1.8157;-.3875,-.498,-2.0702;-1.2779,-.7143,-1.7374;-.2728,.4624,-1.9312;-.1275,.389,2.0339;-.8888,.9179,1.7417;.6622,.8809,1.7502;-.4607,-2.0694,1.2491;-.4579,-2.7384,1.944;-.2975,-1.1749,1.6757;4.0537,-.5151,-.3162; 0.8253067 0.6894388 0.5722528 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= 2.16D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668128333938 -688.668128334 1 6.864474821376e+02 -2.883564740948e+03 8.741708649673e+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. PT100.900S Tue Aug 1 12:50:06 2023 -19.31608 -19.28962 -19.28915 -19.28687 -19.28399 -19.28370 -19.27637 -19.27170 -19.25598 -1.22418 -1.18616 -1.17976 -1.17338 -1.16949 -1.16917 -1.16027 -1.15667 -1.14170 -0.72846 -0.71617 -0.70883 -0.70548 -0.69956 -0.69585 -0.69298 -0.69084 -0.68223 -0.66837 -0.59565 -0.58460 -0.56860 -0.56515 -0.55739 -0.54551 -0.53760 -0.53124 -0.51722 -0.48906 -0.48646 -0.48583 -0.48082 -0.47839 -0.47220 -0.46840 -0.45447 -0.14263 -0.11136 -0.10323 -0.08254 -0.07916 -0.07367 -0.04388 -0.03379 -0.02635 -0.02461 -0.01288 -0.00857 -0.00515 0.00126 0.01753 0.02155 0.02844 0.03111 0.03581 0.04284 0.04897 0.05164 0.06391 0.07104 0.08536 0.08543 0.08804 0.09497 0.09764 0.10090 0.10839 0.10948 0.11384 0.11801 0.12333 0.12598 0.12934 0.13282 0.14620 0.15435 0.15874 0.16730 0.16905 0.17664 0.19251 0.21025 0.21644 0.24487 0.26541 0.28015 0.29306 0.30953 0.31877 0.32608 0.33651 0.37253 0.37449 0.38501 0.38682 0.40529 0.41359 0.41894 0.42716 0.43967 0.44106 0.45207 0.46157 0.47312 0.47706 0.49927 0.50489 0.51904 0.55047 0.55428 0.76656 0.77106 0.78053 0.78744 0.80589 0.81933 0.83711 0.84825 0.85153 0.85946 0.87010 0.87922 0.88894 0.89146 0.89997 0.90829 0.91300 0.92011 0.92754 0.93026 0.93344 0.94604 0.95326 0.97094 0.97610 0.99850 1.01737 1.04970 1.07092 1.11224 1.12207 1.13004 1.14118 1.14544 1.15657 1.16566 1.17740 1.20409 1.20752 1.21821 1.22781 1.24076 1.26735 1.26781 1.28843 1.30732 1.33368 1.34557 1.35740 1.36751 1.38387 1.39987 1.40860 1.41818 1.44017 1.44246 1.45628 1.47433 1.47836 1.49802 1.52241 1.53100 1.56139 1.57018 1.59367 1.61500 1.63573 1.64779 1.66033 1.66582 1.68502 1.73921 1.76688 1.87683 1.88220 1.88753 1.88931 1.89433 1.90261 2.03014 2.03875 2.04696 2.09438 2.11335 2.12274 2.13522 2.14332 2.14991 2.15695 2.19180 2.21564 2.22630 2.25741 2.33309 2.36830 2.37732 2.39019 2.41396 2.42278 2.45796 2.48192 2.49552 2.51600 2.52224 2.55485 2.59445 2.61815 2.64396 2.65117 2.68643 2.70767 2.75346 2.92161 2.92999 2.94313 2.94534 2.95728 2.97022 2.98379 2.98985 3.00101 3.00185 3.01038 3.03369 3.03657 3.05712 3.06925 3.07316 3.12995 3.13662 3.14963 3.15098 3.16051 3.18197 3.18464 3.19232 3.21072 3.23530 3.46159 3.53652 3.54416 3.54863 3.55811 3.57813 3.58379 3.59640 3.63192 3.68593 3.72413 3.73980 3.74307 3.75429 3.76146 3.76428 3.78774 3.79447 3.80918 4.80464 4.84108 4.84828 4.86943 4.87486 4.88047 4.89471 4.90042 4.97947 5.17306 5.20551 5.25015 5.26088 5.27691 5.29824 5.33772 5.35993 5.49121 5.50036 5.50206 5.51315 5.52846 5.53903 5.55883 5.57005 5.58567 5.66801 49.72022 49.75047 49.75275 49.76166 49.76668 49.77062 49.78533 49.79630 49.81033 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 -0.704681 0.369689 0.346207 0.495176 0.370988 0.373984 -0.695083 0.355262 -0.574233 0.459645 0.347405 0.406113 -0.692987 0.327242 -0.688815 0.389379 -0.707723 0.337375 -0.621058 0.332621 0.372016 -0.628278 0.330718 0.344654 -0.766948 0.347388 0.437475 0.336471 1.00000 -1.4134 2.3239 0.3311 2.7400 -17.6812 -28.1158 -56.7729 4.8567 -0.8879 -7.0439 16.5088 6.0742 -22.5829 4.8567 -0.8879 -7.0439 5.9867 34.5671 2.5976 -14.8792 8.8360 -3.1526 -5.0716 5.5682 12.1821 3.7569 -522.1809 -632.8400 -600.1488 19.5989 -34.6412 54.2480 -87.9328 -0.8971 -68.0659 -200.0209 -266.5988 -152.5140 57.2318 16.8719 6.9400 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF1 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6681283 RMSD=2.179e-09 Dipole=-0.6256244,-0.864271,-0.1540616 Quadrupole=11.5768535,5.2095718,-16.7864252,-4.0341923,1.1319237,-5.3235772 PG=C01 [X(H19O9)] 0 -2.3858656963 -1.2989309998 -0.5875850552 0 -2.6443121662 -0.3969968739 -0.3018968678 0 -3.1783207192 -1.7343069711 -0.9220733691 0 2.1182932995 1.234492836 0.5926921406 0 1.0385977668 -2.2388910254 0.1347735307 0 -1.2508641841 -2.0523802999 0.5845001736 0 -2.4587759117 1.3301600413 0.2777844105 0 -1.8513099145 1.8121547719 -0.3216769026 0 1.3213364288 1.8288354797 0.8306389477 0 0.6438002103 1.2812453283 1.410114259 0 -3.2141339624 1.9058742949 0.4451107255 0 0.8305763087 2.0731852585 -0.0092412334 0 1.7180825559 -2.0096277654 -0.5342983531 0 2.0808712906 -2.8378290188 -0.8690713921 0 3.1511416608 0.2201633366 0.1483772415 0 2.8248216869 -0.676973429 -0.0726232278 0 -0.4674506363 -2.1655572523 1.167753756 0 -0.6699648876 -2.8796869942 1.7837487067 0 -0.4186692165 0.5129363991 2.0595607558 0 -1.276692368 0.8039671869 1.6997411771 0 -0.3797635424 -0.4531053309 1.9181112307 0 -0.0996830909 -0.3768615784 -2.0397431237 0 -0.9113775897 -0.841614985 -1.7756109108 0 0.6367890543 -0.9339503543 -1.7340120053 0 -0.2526999104 2.0977280545 -1.2500346851 0 -0.1716839159 2.7667850234 -1.940072399 0 -0.1505793628 1.194400207 -1.6769394445 0 4.0634237239 0.1667391199 0.4495607552 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:-2.3859,-1.2989,-.5876;-2.6443,-.397,-.3019;-3.1783,-1.7343,-.9221;2.1183,1.2345,.5927;1.0386,-2.2389,.1348;-1.2509,-2.0524,.5845;-2.4588,1.3302,.2778;-1.8513,1.8122,-.3217;1.3213,1.8288,.8306;.6438,1.2812,1.4101;-3.2141,1.9059,.4451;.8306,2.0732,-.0092;1.7181,-2.0096,-.5343;2.0809,-2.8378,-.8691;3.1511,.2202,.1484;2.8248,-.677,-.0726;-.4675,-2.1656,1.1678;-.67,-2.8797,1.7837;-.4187,.5129,2.0596;-1.2767,.804,1.6997;-.3798,-.4531,1.9181;-.0997,-.3769,-2.0397;-.9114,-.8416,-1.7756;.6368,-.9339,-1.734;-.2527,2.0977,-1.25;-.1717,2.7668,-1.9401;-.1506,1.1944,-1.6769;4.0634,.1667,.4496; 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/ CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 45 634.3055215086 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) -0.0272559999 0.000000 0.980764 0.000000 0.964064 1.567859 0.000000 5.300824 5.113165 6.257987 0.000000 3.623848 4.140903 4.376521 3.666037 0.000000 1.797136 2.338309 2.466987 4.706891 2.340657 0.000000 2.768808 1.831263 3.368733 4.588887 4.999020 3.604817 0.000000 3.167856 2.347253 3.833905 4.114306 4.997088 4.014514 0.980147 0.000000 5.053477 4.686506 6.001241 1.022253 4.136492 4.662686 3.852736 3.375470 0.000000 4.452751 4.069295 5.398265 1.686563 3.764800 3.922302 3.303111 3.083268 1.046280 0.000000 3.467458 2.487154 3.888624 5.376552 5.946521 4.420592 0.964371 1.566536 4.552478 4.025550 0.000000 4.695865 4.273441 5.603705 1.650437 4.319492 4.658886 3.384421 2.712613 1.002971 1.636039 4.073587 0.000000 4.165372 4.656724 4.919445 3.457542 0.980774 3.173040 5.409234 5.233717 4.093197 3.970475 6.373159 4.211023 0.000000 4.732777 5.348524 5.373981 4.326888 1.566131 3.718906 6.268637 6.114249 5.024308 4.922056 7.229583 5.140098 0.964161 0.000000 5.788587 5.845590 6.710284 1.514284 3.241909 4.973159 5.720141 5.270665 2.530117 3.000773 6.591389 2.973812 2.737092 3.395880 0.000000 5.272882 5.481093 6.154449 2.143719 2.381847 4.351410 5.662842 5.303206 3.058665 3.284811 6.588485 3.397706 1.792758 2.420142 0.979888 0.000000 2.740907 3.166450 3.449952 4.310117 1.827733 0.983225 4.120371 4.467176 4.389599 3.629609 4.964175 4.586625 2.774500 3.330848 4.452528 3.820141 0.000000 3.326609 3.796276 3.863317 5.110722 2.459456 1.568463 4.815660 5.276530 5.200373 4.379377 5.582683 5.476986 3.439930 3.821820 5.185014 4.528973 0.964595 0.000000 3.762992 3.370155 4.642835 3.018033 3.660736 3.073955 2.829243 3.067690 2.503889 1.463189 3.515871 2.876618 4.202040 5.104137 4.059789 4.059843 2.823478 3.413080 0.000000 3.299137 2.705412 4.114965 3.596782 4.131426 3.066456 1.922540 2.330828 2.924970 1.999992 2.557729 2.995349 4.677171 5.579849 4.727925 4.707109 3.123453 3.734231 0.974871 0.000000 3.319395 3.171713 4.188084 3.293176 2.895008 2.257214 3.192648 3.509060 3.046899 2.076949 3.970916 3.400258 3.583020 4.417015 4.006562 3.779220 1.871688 2.447564 0.977117 1.559615 0.000000 2.861050 3.081502 3.545399 3.800736 3.080805 3.319523 3.721582 3.288121 3.888893 3.899180 4.591861 3.315275 2.869941 3.490222 3.963858 3.537281 3.690897 4.605263 4.206874 4.094319 3.968485 0.000000 1.947988 2.317883 2.581561 4.370125 3.066652 2.674197 3.365632 3.168579 4.348431 4.132065 4.216988 3.827601 3.133556 3.709479 4.618784 4.109314 3.257804 4.108657 4.097086 3.862573 3.751951 0.971910 0.000000 3.253298 3.620069 3.981818 3.508640 2.314450 3.192118 4.330825 3.965655 3.831322 3.846124 5.257641 3.472067 1.940513 2.541309 3.346242 2.759300 3.340127 4.227072 4.195077 4.297956 3.821334 0.972734 1.551476 0.000000 4.065283 3.583633 4.832319 3.124488 4.731956 4.645993 2.791086 1.870549 2.622803 2.923482 3.417663 1.647318 4.611576 5.472697 4.131216 4.307715 4.905856 5.844024 3.673218 3.379875 4.069403 2.602047 3.057748 3.196326 0.000000 4.823056 4.336707 5.507814 3.742567 5.552167 5.546391 3.494792 2.520251 3.284159 3.754410 3.960652 2.283356 5.325555 6.134554 4.678469 4.932128 5.837299 6.782166 4.597597 4.280414 5.029570 3.146050 3.687105 3.793617 0.964548 0.000000 3.521349 3.262206 4.279529 3.209458 4.060041 4.106862 3.027730 2.260717 2.976070 3.188806 3.794029 2.125123 3.881149 4.678771 3.896445 3.863791 4.413842 5.370690 3.807584 3.580858 3.961211 1.613407 2.175755 2.270040 1.004329 1.594390 0.000000 6.694565 6.773198 7.611716 2.223537 3.877592 5.760586 6.627378 6.187590 3.229060 3.722716 7.482477 3.781050 3.347413 3.833632 0.962198 1.587029 5.146283 5.784958 4.775051 5.521399 4.720462 4.880942 5.542275 4.209671 5.024566 5.514229 4.830726 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:-2.2811,1.4884,.5045;-2.6044,.6093,.214;-3.0448,1.9904,.8113;2.032,-1.4184,-.5186;1.2313,2.1357,-.1095;-1.0501,2.1372,-.6329;-2.5449,-1.1311,-.3527;-1.9993,-1.658,.2681;1.1964,-1.9459,-.7801;.5858,-1.3477,-1.3835;-3.3398,-1.6431,-.5424;.6602,-2.1431,.0442;1.8674,1.8551,.5823;2.287,2.6524,.9255;3.1309,-.4905,-.0448;2.8736,.4321,.162;-.2416,2.1811,-1.1907;-.364,2.9055,-1.8157;-.3875,-.498,-2.0702;-1.2779,-.7143,-1.7374;-.2728,.4624,-1.9312;-.1275,.389,2.0339;-.8888,.9179,1.7417;.6622,.8809,1.7502;-.4607,-2.0694,1.2491;-.4579,-2.7384,1.944;-.2975,-1.1749,1.6757;4.0537,-.5151,-.3162; 0.8253067 0.6894388 0.5722528 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= 2.16D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668128333939 -688.668128334 1 6.864474821376e+02 -2.883564740948e+03 8.741708649673e+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. PT1952.200S Tue Aug 1 12:54:43 2023 -19.31608 -19.28962 -19.28915 -19.28687 -19.28399 -19.28370 -19.27637 -19.27170 -19.25598 -1.22418 -1.18616 -1.17976 -1.17338 -1.16949 -1.16917 -1.16027 -1.15667 -1.14170 -0.72846 -0.71617 -0.70883 -0.70548 -0.69956 -0.69585 -0.69298 -0.69084 -0.68223 -0.66837 -0.59565 -0.58460 -0.56860 -0.56515 -0.55739 -0.54551 -0.53760 -0.53124 -0.51722 -0.48906 -0.48646 -0.48583 -0.48082 -0.47839 -0.47220 -0.46840 -0.45447 -0.14263 -0.11136 -0.10323 -0.08254 -0.07916 -0.07367 -0.04388 -0.03379 -0.02635 -0.02461 -0.01288 -0.00857 -0.00515 0.00126 0.01753 0.02155 0.02844 0.03111 0.03581 0.04284 0.04897 0.05164 0.06391 0.07104 0.08536 0.08543 0.08804 0.09497 0.09764 0.10090 0.10839 0.10948 0.11384 0.11801 0.12333 0.12598 0.12934 0.13282 0.14620 0.15435 0.15874 0.16730 0.16905 0.17664 0.19251 0.21025 0.21644 0.24487 0.26541 0.28015 0.29306 0.30953 0.31877 0.32608 0.33651 0.37253 0.37449 0.38501 0.38682 0.40529 0.41359 0.41894 0.42716 0.43967 0.44106 0.45207 0.46157 0.47312 0.47706 0.49927 0.50489 0.51904 0.55047 0.55428 0.76656 0.77106 0.78053 0.78744 0.80589 0.81933 0.83711 0.84825 0.85153 0.85946 0.87010 0.87922 0.88894 0.89146 0.89997 0.90829 0.91300 0.92011 0.92754 0.93026 0.93344 0.94604 0.95326 0.97094 0.97610 0.99850 1.01737 1.04970 1.07092 1.11224 1.12207 1.13004 1.14118 1.14544 1.15657 1.16566 1.17740 1.20409 1.20752 1.21821 1.22781 1.24076 1.26735 1.26781 1.28843 1.30732 1.33368 1.34557 1.35740 1.36751 1.38387 1.39987 1.40860 1.41818 1.44017 1.44246 1.45628 1.47433 1.47836 1.49802 1.52241 1.53100 1.56139 1.57018 1.59367 1.61500 1.63573 1.64779 1.66033 1.66582 1.68502 1.73921 1.76688 1.87683 1.88220 1.88753 1.88931 1.89433 1.90261 2.03014 2.03875 2.04696 2.09438 2.11335 2.12274 2.13522 2.14332 2.14991 2.15695 2.19180 2.21564 2.22630 2.25741 2.33309 2.36830 2.37732 2.39019 2.41396 2.42278 2.45796 2.48192 2.49552 2.51600 2.52224 2.55485 2.59445 2.61815 2.64396 2.65117 2.68643 2.70767 2.75346 2.92161 2.92999 2.94313 2.94534 2.95728 2.97022 2.98379 2.98985 3.00101 3.00185 3.01038 3.03369 3.03657 3.05712 3.06925 3.07316 3.12995 3.13662 3.14963 3.15098 3.16051 3.18197 3.18464 3.19232 3.21072 3.23530 3.46159 3.53652 3.54416 3.54863 3.55811 3.57813 3.58379 3.59640 3.63192 3.68593 3.72413 3.73980 3.74307 3.75429 3.76146 3.76428 3.78774 3.79447 3.80918 4.80464 4.84108 4.84828 4.86943 4.87486 4.88047 4.89471 4.90042 4.97947 5.17306 5.20551 5.25015 5.26088 5.27691 5.29824 5.33772 5.35993 5.49121 5.50036 5.50206 5.51315 5.52846 5.53903 5.55883 5.57005 5.58567 5.66801 49.72022 49.75047 49.75275 49.76166 49.76668 49.77062 49.78533 49.79630 49.81033 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 -0.704681 0.369689 0.346207 0.495176 0.370988 0.373984 -0.695083 0.355262 -0.574233 0.459645 0.347405 0.406113 -0.692987 0.327242 -0.688815 0.389379 -0.707723 0.337375 -0.621058 0.332621 0.372016 -0.628278 0.330718 0.344654 -0.766948 0.347388 0.437475 0.336471 1.00000 -1.4134 2.3239 0.3311 2.7400 -17.6812 -28.1158 -56.7729 4.8567 -0.8879 -7.0439 16.5088 6.0742 -22.5829 4.8567 -0.8879 -7.0439 5.9867 34.5671 2.5976 -14.8792 8.8360 -3.1526 -5.0716 5.5682 12.1821 3.7569 -522.1809 -632.8400 -600.1488 19.5989 -34.6412 54.2480 -87.9328 -0.8971 -68.0659 -200.0209 -266.5988 -152.5140 57.2318 16.8719 6.9400 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF1 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6681283 RMSD=2.179e-09 Dipole=-0.6256244,-0.864271,-0.1540616 Quadrupole=11.5768535,5.2095718,-16.7864252,-4.0341923,1.1319237,-5.3235772 PG=C01 [X(H19O9)] 0 -2.3858656963 -1.2989309998 -0.5875850552 0 -2.6443121662 -0.3969968739 -0.3018968678 0 -3.1783207192 -1.7343069711 -0.9220733691 0 2.1182932995 1.234492836 0.5926921406 0 1.0385977668 -2.2388910254 0.1347735307 0 -1.2508641841 -2.0523802999 0.5845001736 0 -2.4587759117 1.3301600413 0.2777844105 0 -1.8513099145 1.8121547719 -0.3216769026 0 1.3213364288 1.8288354797 0.8306389477 0 0.6438002103 1.2812453283 1.410114259 0 -3.2141339624 1.9058742949 0.4451107255 0 0.8305763087 2.0731852585 -0.0092412334 0 1.7180825559 -2.0096277654 -0.5342983531 0 2.0808712906 -2.8378290188 -0.8690713921 0 3.1511416608 0.2201633366 0.1483772415 0 2.8248216869 -0.676973429 -0.0726232278 0 -0.4674506363 -2.1655572523 1.167753756 0 -0.6699648876 -2.8796869942 1.7837487067 0 -0.4186692165 0.5129363991 2.0595607558 0 -1.276692368 0.8039671869 1.6997411771 0 -0.3797635424 -0.4531053309 1.9181112307 0 -0.0996830909 -0.3768615784 -2.0397431237 0 -0.9113775897 -0.841614985 -1.7756109108 0 0.6367890543 -0.9339503543 -1.7340120053 0 -0.2526999104 2.0977280545 -1.2500346851 0 -0.1716839159 2.7667850234 -1.940072399 0 -0.1505793628 1.194400207 -1.6769394445 0 4.0634237239 0.1667391199 0.4495607552 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=checkguess=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:-2.3859,-1.2989,-.5876;-2.6443,-.397,-.3019;-3.1783,-1.7343,-.9221;2.1183,1.2345,.5927;1.0386,-2.2389,.1348;-1.2509,-2.0524,.5845;-2.4588,1.3302,.2778;-1.8513,1.8122,-.3217;1.3213,1.8288,.8306;.6438,1.2812,1.4101;-3.2141,1.9059,.4451;.8306,2.0732,-.0092;1.7181,-2.0096,-.5343;2.0809,-2.8378,-.8691;3.1511,.2202,.1484;2.8248,-.677,-.0726;-.4675,-2.1656,1.1678;-.67,-2.8797,1.7837;-.4187,.5129,2.0596;-1.2767,.804,1.6997;-.3798,-.4531,1.9181;-.0997,-.3769,-2.0397;-.9114,-.8416,-1.7756;.6368,-.9339,-1.734;-.2527,2.0977,-1.25;-.1717,2.7668,-1.9401;-.1506,1.1944,-1.6769;4.0634,.1667,.4496; 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/ CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 45 634.3055215086 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) -0.0272559999 0.000000 0.980764 0.000000 0.964064 1.567859 0.000000 5.300824 5.113165 6.257987 0.000000 3.623848 4.140903 4.376521 3.666037 0.000000 1.797136 2.338309 2.466987 4.706891 2.340657 0.000000 2.768808 1.831263 3.368733 4.588887 4.999020 3.604817 0.000000 3.167856 2.347253 3.833905 4.114306 4.997088 4.014514 0.980147 0.000000 5.053477 4.686506 6.001241 1.022253 4.136492 4.662686 3.852736 3.375470 0.000000 4.452751 4.069295 5.398265 1.686563 3.764800 3.922302 3.303111 3.083268 1.046280 0.000000 3.467458 2.487154 3.888624 5.376552 5.946521 4.420592 0.964371 1.566536 4.552478 4.025550 0.000000 4.695865 4.273441 5.603705 1.650437 4.319492 4.658886 3.384421 2.712613 1.002971 1.636039 4.073587 0.000000 4.165372 4.656724 4.919445 3.457542 0.980774 3.173040 5.409234 5.233717 4.093197 3.970475 6.373159 4.211023 0.000000 4.732777 5.348524 5.373981 4.326888 1.566131 3.718906 6.268637 6.114249 5.024308 4.922056 7.229583 5.140098 0.964161 0.000000 5.788587 5.845590 6.710284 1.514284 3.241909 4.973159 5.720141 5.270665 2.530117 3.000773 6.591389 2.973812 2.737092 3.395880 0.000000 5.272882 5.481093 6.154449 2.143719 2.381847 4.351410 5.662842 5.303206 3.058665 3.284811 6.588485 3.397706 1.792758 2.420142 0.979888 0.000000 2.740907 3.166450 3.449952 4.310117 1.827733 0.983225 4.120371 4.467176 4.389599 3.629609 4.964175 4.586625 2.774500 3.330848 4.452528 3.820141 0.000000 3.326609 3.796276 3.863317 5.110722 2.459456 1.568463 4.815660 5.276530 5.200373 4.379377 5.582683 5.476986 3.439930 3.821820 5.185014 4.528973 0.964595 0.000000 3.762992 3.370155 4.642835 3.018033 3.660736 3.073955 2.829243 3.067690 2.503889 1.463189 3.515871 2.876618 4.202040 5.104137 4.059789 4.059843 2.823478 3.413080 0.000000 3.299137 2.705412 4.114965 3.596782 4.131426 3.066456 1.922540 2.330828 2.924970 1.999992 2.557729 2.995349 4.677171 5.579849 4.727925 4.707109 3.123453 3.734231 0.974871 0.000000 3.319395 3.171713 4.188084 3.293176 2.895008 2.257214 3.192648 3.509060 3.046899 2.076949 3.970916 3.400258 3.583020 4.417015 4.006562 3.779220 1.871688 2.447564 0.977117 1.559615 0.000000 2.861050 3.081502 3.545399 3.800736 3.080805 3.319523 3.721582 3.288121 3.888893 3.899180 4.591861 3.315275 2.869941 3.490222 3.963858 3.537281 3.690897 4.605263 4.206874 4.094319 3.968485 0.000000 1.947988 2.317883 2.581561 4.370125 3.066652 2.674197 3.365632 3.168579 4.348431 4.132065 4.216988 3.827601 3.133556 3.709479 4.618784 4.109314 3.257804 4.108657 4.097086 3.862573 3.751951 0.971910 0.000000 3.253298 3.620069 3.981818 3.508640 2.314450 3.192118 4.330825 3.965655 3.831322 3.846124 5.257641 3.472067 1.940513 2.541309 3.346242 2.759300 3.340127 4.227072 4.195077 4.297956 3.821334 0.972734 1.551476 0.000000 4.065283 3.583633 4.832319 3.124488 4.731956 4.645993 2.791086 1.870549 2.622803 2.923482 3.417663 1.647318 4.611576 5.472697 4.131216 4.307715 4.905856 5.844024 3.673218 3.379875 4.069403 2.602047 3.057748 3.196326 0.000000 4.823056 4.336707 5.507814 3.742567 5.552167 5.546391 3.494792 2.520251 3.284159 3.754410 3.960652 2.283356 5.325555 6.134554 4.678469 4.932128 5.837299 6.782166 4.597597 4.280414 5.029570 3.146050 3.687105 3.793617 0.964548 0.000000 3.521349 3.262206 4.279529 3.209458 4.060041 4.106862 3.027730 2.260717 2.976070 3.188806 3.794029 2.125123 3.881149 4.678771 3.896445 3.863791 4.413842 5.370690 3.807584 3.580858 3.961211 1.613407 2.175755 2.270040 1.004329 1.594390 0.000000 6.694565 6.773198 7.611716 2.223537 3.877592 5.760586 6.627378 6.187590 3.229060 3.722716 7.482477 3.781050 3.347413 3.833632 0.962198 1.587029 5.146283 5.784958 4.775051 5.521399 4.720462 4.880942 5.542275 4.209671 5.024566 5.514229 4.830726 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:-2.2811,1.4884,.5045;-2.6044,.6093,.214;-3.0448,1.9904,.8113;2.032,-1.4184,-.5186;1.2313,2.1357,-.1095;-1.0501,2.1372,-.6329;-2.5449,-1.1311,-.3527;-1.9993,-1.658,.2681;1.1964,-1.9459,-.7801;.5858,-1.3477,-1.3835;-3.3398,-1.6431,-.5424;.6602,-2.1431,.0442;1.8674,1.8551,.5823;2.287,2.6524,.9255;3.1309,-.4905,-.0448;2.8736,.4321,.162;-.2416,2.1811,-1.1907;-.364,2.9055,-1.8157;-.3875,-.498,-2.0702;-1.2779,-.7143,-1.7374;-.2728,.4624,-1.9312;-.1275,.389,2.0339;-.8888,.9179,1.7417;.6622,.8809,1.7502;-.4607,-2.0694,1.2491;-.4579,-2.7384,1.944;-.2975,-1.1749,1.6757;4.0537,-.5151,-.3162; 0.8253067 0.6894388 0.5722528 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= 1.26D-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= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.675934842171 -688.694291732735 -0.018356890564 -688.694386968701 -0.000095235966 -688.694432724731 -0.000045756030 -688.694441373180 -0.000008648449 -688.694441579973 -0.000000206792 -688.694441618163 -0.000000038190 -688.694441621334 -0.000000003171 -688.694441621413 -0.000000000079 -688.694441621 9 6.863766625993e+02 -2.883631963417e+03 8.742825936878e+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. PT2526.900S Tue Aug 1 13:00:00 2023 -19.31613 -19.28806 -19.28780 -19.28522 -19.28303 -19.28248 -19.27627 -19.27192 -19.25579 -1.22313 -1.18399 -1.17776 -1.17163 -1.16753 -1.16743 -1.15872 -1.15533 -1.14024 -0.72735 -0.71514 -0.70669 -0.70331 -0.69782 -0.69403 -0.69118 -0.68885 -0.68100 -0.66701 -0.59522 -0.58381 -0.56817 -0.56434 -0.55652 -0.54497 -0.53750 -0.53161 -0.51728 -0.48836 -0.48563 -0.48509 -0.47996 -0.47781 -0.47264 -0.46922 -0.45493 -0.14270 -0.11186 -0.10393 -0.08288 -0.08003 -0.07432 -0.04490 -0.03439 -0.02635 -0.02436 -0.01349 -0.00881 -0.00572 0.00080 0.01626 0.02008 0.02661 0.02943 0.03437 0.04129 0.04772 0.05063 0.06245 0.06747 0.08104 0.08209 0.08424 0.09141 0.09357 0.09807 0.10560 0.10697 0.10953 0.11544 0.12183 0.12462 0.12703 0.12983 0.14075 0.14959 0.15063 0.15828 0.16493 0.17334 0.18563 0.20470 0.20905 0.23576 0.24403 0.26204 0.28133 0.29001 0.29930 0.31451 0.31940 0.33458 0.33576 0.34859 0.35228 0.36737 0.36969 0.37817 0.38557 0.39573 0.40063 0.41007 0.42059 0.42272 0.42713 0.43520 0.43914 0.45316 0.46545 0.47817 0.48476 0.49187 0.50384 0.50941 0.52078 0.52675 0.54541 0.54956 0.55708 0.58379 0.58529 0.60170 0.62014 0.63067 0.63614 0.64845 0.67876 0.68500 0.69633 0.70153 0.70592 0.71115 0.71688 0.72018 0.72723 0.74143 0.74807 0.75060 0.75595 0.76272 0.77181 0.78957 0.79351 0.79682 0.80050 0.80561 0.80893 0.81416 0.82476 0.83714 0.83790 0.84653 0.86150 0.86434 0.87120 0.87930 0.88107 0.88611 0.89590 0.90545 0.92038 0.92630 0.93879 0.94892 0.95561 0.95867 0.97051 0.97999 0.98593 0.99288 0.99726 1.01537 1.01912 1.03870 1.04577 1.05033 1.05935 1.06230 1.07297 1.07980 1.09561 1.10737 1.11367 1.12711 1.13802 1.14562 1.15062 1.16226 1.16773 1.17562 1.18915 1.20375 1.21689 1.22751 1.23635 1.26029 1.26669 1.26939 1.27898 1.28832 1.30095 1.30627 1.32607 1.35626 1.36696 1.36889 1.39014 1.39663 1.40153 1.40588 1.41605 1.43357 1.44171 1.44958 1.47230 1.48779 1.50162 1.51982 1.53792 1.53977 1.56677 1.58049 1.58548 1.60024 1.60994 1.64496 1.67121 1.67929 1.72082 1.72654 1.77193 1.80082 1.81763 1.84864 1.85472 1.89414 1.91111 1.92289 1.98996 2.02523 2.03893 2.04979 2.05794 2.06914 2.09990 2.10792 2.12027 2.21376 2.56260 2.56410 2.59530 2.60623 2.60688 2.62310 2.63563 2.63874 2.65331 2.67317 2.69261 2.71686 2.74376 2.76741 2.80340 2.83498 2.85719 2.88633 2.89776 2.93813 2.95980 3.01010 3.01301 3.03338 3.04934 3.06411 3.07262 3.09211 3.11805 3.12852 3.14400 3.15155 3.15506 3.16872 3.18191 3.19751 3.20615 3.20798 3.22511 3.23296 3.23862 3.24089 3.25133 3.26602 3.27515 3.29204 3.29360 3.30394 3.31582 3.31801 3.32121 3.33559 3.33987 3.35342 3.35903 3.37494 3.37603 3.39366 3.39881 3.41124 3.41682 3.43606 3.45130 3.47704 3.62602 3.64844 3.66722 3.68125 3.69721 3.71665 3.73860 3.77546 3.79813 3.83649 3.85813 3.86544 3.88095 3.89740 3.91476 3.93828 3.95488 3.96294 3.97165 3.98939 3.99623 4.01719 4.03720 4.04453 4.04768 4.06782 4.11763 4.12678 4.17094 4.20261 4.21010 4.21350 4.23321 4.24860 4.25308 4.26604 4.28470 4.29937 4.46570 4.47901 4.48276 4.49403 4.50110 4.50222 4.53444 4.57532 4.59251 4.64456 4.65543 4.67808 4.68555 4.69107 4.70942 4.73218 4.74739 4.75800 4.78401 4.90627 4.93991 4.96366 4.99041 5.00447 5.01815 5.02075 5.02939 5.04722 5.05205 5.06351 5.06864 5.08038 5.08721 5.09369 5.10083 5.11061 5.11497 5.13322 5.14049 5.15434 5.15846 5.17243 5.18119 5.18416 5.18763 5.19719 5.21855 5.23191 5.24417 5.25059 5.25740 5.26482 5.27058 5.28744 5.30408 5.31615 5.32854 5.33473 5.33769 5.37673 5.38113 5.38818 5.41141 5.42086 5.42570 5.42745 5.43737 5.44314 5.45063 5.45867 5.47956 5.48417 5.51088 5.52507 5.53767 5.54981 5.57050 5.58329 5.59749 5.59946 5.61760 5.62864 5.63697 5.63858 5.65920 5.67904 5.68357 5.69875 5.73391 5.76450 6.55381 6.63676 6.75653 6.81660 6.82085 6.82978 6.83917 6.84410 6.85961 6.86657 6.88062 6.88792 6.89450 6.91453 6.92311 6.93349 6.96118 6.98588 7.03184 14.20703 14.21389 14.21566 14.22045 14.22555 14.22853 14.24281 14.25030 14.25751 14.26095 14.26914 14.27640 14.27690 14.28128 14.28730 14.29019 14.31174 14.31441 14.32712 14.33439 14.33646 14.34209 14.34557 14.35638 14.35867 14.38218 14.38451 14.52525 14.53181 14.53556 14.53793 14.54429 14.54869 14.55779 14.56369 14.69358 14.76347 14.87104 14.89547 14.90148 14.90550 14.90784 14.91831 14.92086 14.95507 49.84379 49.85274 49.85705 49.88708 49.89325 49.91345 49.92133 49.93689 49.95582 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 -0.653047 0.375561 0.295834 0.534167 0.394775 0.392836 -0.643020 0.360780 -0.698384 0.575886 0.300874 0.443977 -0.659779 0.279234 -0.635806 0.389306 -0.681312 0.292545 -0.656138 0.316071 0.369824 -0.624102 0.308910 0.327227 -0.774132 0.301246 0.504105 0.262560 1.00000 -1.2773 2.1007 0.2794 2.4743 -18.0281 -28.0631 -55.8083 4.5207 -0.8043 -6.6713 15.9384 5.9034 -21.8418 4.5207 -0.8043 -6.6713 6.4882 32.4304 2.0800 -14.0899 7.9513 -2.9345 -4.7142 5.0582 11.6075 3.6949 -528.5483 -631.9110 -590.4670 16.9883 -32.3523 51.5177 -85.8260 -1.0647 -65.7299 -200.3360 -265.7953 -151.7923 57.6197 15.6740 6.8605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF1 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6944416 RMSD=5.310e-09 Dipole=-0.5656389,-0.7813059,-0.1314504 Quadrupole=11.1997971,5.036935,-16.2367322,-3.7722418,1.0637274,-5.0364189 PG=C01 [X(H19O9)] 0 -2.3858656963 -1.2989309998 -0.5875850552 0 -2.6443121662 -0.3969968739 -0.3018968678 0 -3.1783207192 -1.7343069711 -0.9220733691 0 2.1182932995 1.234492836 0.5926921406 0 1.0385977668 -2.2388910254 0.1347735307 0 -1.2508641841 -2.0523802999 0.5845001736 0 -2.4587759117 1.3301600413 0.2777844105 0 -1.8513099145 1.8121547719 -0.3216769026 0 1.3213364288 1.8288354797 0.8306389477 0 0.6438002103 1.2812453283 1.410114259 0 -3.2141339624 1.9058742949 0.4451107255 0 0.8305763087 2.0731852585 -0.0092412334 0 1.7180825559 -2.0096277654 -0.5342983531 0 2.0808712906 -2.8378290188 -0.8690713921 0 3.1511416608 0.2201633366 0.1483772415 0 2.8248216869 -0.676973429 -0.0726232278 0 -0.4674506363 -2.1655572523 1.167753756 0 -0.6699648876 -2.8796869942 1.7837487067 0 -0.4186692165 0.5129363991 2.0595607558 0 -1.276692368 0.8039671869 1.6997411771 0 -0.3797635424 -0.4531053309 1.9181112307 0 -0.0996830909 -0.3768615784 -2.0397431237 0 -0.9113775897 -0.841614985 -1.7756109108 0 0.6367890543 -0.9339503543 -1.7340120053 0 -0.2526999104 2.0977280545 -1.2500346851 0 -0.1716839159 2.7667850234 -1.940072399 0 -0.1505793628 1.194400207 -1.6769394445 0 4.0634237239 0.1667391199 0.4495607552