Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization basicity/ CONF110 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:-2.542,1.0343,-3.23;-2.2708,1.4344,-4.0594;-3.3793,1.4408,-2.9958;1.3237,1.329,.2245;-1.0691,-1.1492,-.3786;.7836,-2.0155,.8704;-1.0019,-.8942,2.8866;-1.227,-1.2996,2.0278;.4206,1.7872,.1633;-.0676,1.7768,1.0916;-1.639,-1.2178,3.528;-.1232,1.2495,-.5175;-1.0424,-1.8538,.3057;-1.5159,-2.6111,-.0469;2.5356,.347,.155;2.2894,-.4919,.6415;1.6328,-1.8037,1.2933;1.4385,-1.7679,2.2342;-.7964,1.6623,2.3079;-.9055,.7345,2.6418;-.5856,2.2389,3.0456;1.5998,-.4214,-2.5253;1.8987,-1.2285,-2.9489;2.2306,-.2182,-1.8218;-.7248,.1932,-1.458;-1.4068,.5199,-2.0932;.0617,-.1024,-1.9862;3.4066,.6252,.4506; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228775/Gau-14301.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228775/" 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/ CONF110 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 1 1 1 4 4 5 5 6 7 7 7 8 9 9 10 12 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 25 17 8 11 20 13 10 12 19 25 14 16 28 17 18 20 21 23 24 27 26 27 0.9599 0.9597 1.6869 1.0145 1.5614 0.9826 1.7566 0.972 0.9759 0.9602 1.6499 1.8185 1.0489 1.0239 1.4225 1.537 0.9602 1.0005 0.9609 1.6052 0.9615 0.992 0.9598 0.9593 0.9666 1.6608 0.9876 0.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 7 4 4 10 5 5 8 4 4 16 6 6 16 10 10 20 23 23 24 5 5 5 12 12 26 22 1 1 1 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 27 3 26 26 11 20 20 13 10 12 12 8 14 14 16 28 28 16 18 18 20 21 21 24 27 27 12 26 27 26 27 27 25 106.3102 121.2799 123.4878 107.1514 107.0343 118.0699 159.4673 110.8826 106.0013 109.6311 115.9949 107.243 122.5467 108.3375 120.5128 108.4306 111.0283 104.9044 116.7202 114.8005 119.7568 109.1015 107.1524 126.4084 109.1325 103.0585 120.8413 104.7542 115.8809 102.7195 107.6718 164.5668 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 13 9 9 15 7 1 9 13 9 9 15 7 1 4 5 10 12 16 20 26 4 5 10 12 16 20 26 15 25 19 25 17 19 25 15 25 19 25 17 19 25 5 16 5 6 1 1 23 5 16 5 6 1 1 23 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 167.0413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.0955 174.929 168.3639 169.5679 170.2117 177.6078 176.0866 180.6938 180.8985 185.0796 181.1673 186.4439 180.9558 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 8 8 8 14 14 14 11 20 7 7 4 4 28 28 23 23 24 5 12 26 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 8 8 15 15 15 15 22 22 22 25 25 25 25 25 25 25 25 25 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 8 8 13 13 17 17 17 17 24 27 27 27 27 27 5 12 27 5 12 27 10 21 10 21 16 28 16 28 20 21 20 21 5 26 27 5 26 27 12 26 27 12 26 27 13 13 5 14 6 18 6 18 27 25 25 22 22 22 -150.5439 82.3918 -31.5956 66.0282 -61.0361 -175.0235 -43.6366 179.2644 -163.7309 59.1702 42.6293 -84.5591 -72.5973 160.2143 -55.2478 78.1209 60.0268 -166.6045 76.0043 -148.5001 -31.0315 -40.3268 95.1688 -147.3626 25.7984 -106.0744 131.1853 172.861 40.9882 -81.7521 -163.3897 69.0497 -73.5793 151.7976 50.641 -67.2399 -176.0886 66.0305 -139.8673 138.5122 8.443 -87.4927 19.9032 142.6929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 610.7440732944 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= 2.11D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 50 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00106 0.00149 0.00190 0.00252 0.00307 0.00370 0.00423 0.00487 0.00538 0.00687 0.00892 0.00992 0.01128 0.01402 0.01536 0.01845 0.01948 0.02118 0.02394 0.02547 0.02785 0.02961 0.03168 0.03388 0.03601 0.03876 0.04344 0.04803 0.05028 0.05789 0.06314 0.06503 0.06939 0.07233 0.07602 0.07831 0.08257 0.08495 0.09509 0.09720 0.10577 0.11011 0.11382 0.12328 0.12493 0.13101 0.14361 0.14742 0.15092 0.15677 0.15925 0.16391 0.17491 0.19142 0.25173 0.37630 0.38417 0.43231 0.44711 0.48444 0.48990 0.49692 0.49842 0.50938 0.52192 0.52669 0.54331 0.55305 0.55419 0.55475 0.55513 0.55673 0.55780 0.56211 0.58451 0.78890 1.84758 -3.53724168e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 1.82036 1.82014 3.26478 1.91288 3.01170 1.85446 3.43659 1.83968 1.84794 1.81995 3.24856 3.49869 1.95175 1.93707 2.78986 2.91591 1.82070 1.88974 1.82163 3.09585 1.82655 1.86371 1.81777 1.81725 1.83708 3.23731 1.86061 1.86767 1.85945 2.19755 2.21955 1.88054 1.96442 2.16359 2.69377 1.91228 1.87064 1.93045 2.06287 1.86871 2.15266 1.79324 2.13253 1.89487 1.99821 1.81817 2.12358 2.06911 2.18653 1.91426 1.89018 2.34850 2.00409 1.80808 2.11539 1.80407 2.01613 1.79079 1.89255 2.75627 2.89186 2.85312 3.09189 3.00243 2.86655 2.99306 3.15917 3.12602 3.17881 3.06532 3.24497 3.17125 3.37081 3.10968 2.87529 0.68209 -1.31216 -0.39434 -2.58754 1.70139 -0.54235 2.14511 -2.88997 -0.20251 0.68448 -1.44692 -1.33925 2.81253 -1.30905 2.36225 0.71971 -1.89217 1.38312 -2.51824 -0.46691 -0.65472 1.72710 -2.50476 0.51534 -1.78115 2.34559 -3.10889 0.87780 -1.27864 -2.72511 1.11144 -1.30831 2.55407 1.13291 -0.99242 -2.86910 1.28876 2.88499 -3.09071 -0.29411 -1.24998 0.62624 2.76725 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00009 -0.00001 -0.00005 0.00002 -0.00049 -0.00001 0.00000 -0.00000 0.00006 0.00003 0.00000 -0.00003 -0.00001 0.00013 -0.00001 -0.00002 -0.00001 0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00024 0.00001 0.00003 0.00006 -0.00013 -0.00004 0.00000 0.00012 -0.00018 -0.00019 0.00011 0.00004 -0.00009 0.00005 -0.00001 0.00001 -0.00005 -0.00002 0.00005 0.00014 -0.00002 -0.00023 -0.00007 -0.00030 0.00009 0.00008 0.00005 0.00010 -0.00002 0.00013 0.00016 -0.00015 -0.00014 0.00000 0.00004 0.00004 0.00003 0.00011 -0.00001 -0.00009 -0.00002 0.00011 0.00000 -0.00006 0.00010 -0.00003 -0.00001 0.00019 -0.00003 0.00002 0.00014 0.00038 -0.00101 -0.00089 -0.00065 -0.00030 -0.00095 -0.00032 -0.00097 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00065 0.00013 0.00076 0.00007 0.00010 -0.00006 -0.00005 -0.00001 -0.00017 0.00006 0.00017 -0.00006 0.00014 0.00026 0.00002 -0.00024 -0.00009 0.00030 0.00022 -0.00011 -0.00000 -0.00015 -0.00004 0.00071 -0.00050 0.00046 -0.00028 -0.00029 -0.00054 -0.00000 -0.00000 0.00006 0.00002 -0.00004 -0.00001 0.00014 -0.00001 -0.00001 -0.00000 0.00016 0.00007 0.00002 0.00000 -0.00007 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00004 -0.00000 -0.00001 0.00002 -0.00002 -0.00004 -0.00000 -0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00004 0.00002 0.00001 -0.00001 0.00006 -0.00003 -0.00003 0.00005 0.00000 0.00001 0.00006 0.00002 -0.00005 0.00000 0.00008 0.00006 0.00005 -0.00003 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00013 0.00003 0.00004 0.00005 0.00001 0.00000 0.00010 -0.00009 0.00007 0.00005 0.00001 -0.00006 0.00055 0.00051 0.00049 0.00013 0.00009 0.00007 0.00008 0.00019 0.00006 0.00017 0.00020 0.00022 0.00015 0.00017 -0.00015 -0.00021 -0.00016 -0.00022 -0.00003 0.00000 -0.00001 -0.00003 -0.00000 -0.00002 -0.00005 -0.00006 -0.00001 -0.00005 -0.00006 -0.00001 0.00006 0.00005 -0.00004 -0.00009 -0.00013 -0.00021 -0.00016 -0.00024 0.00043 -0.00021 0.00036 -0.00029 -0.00024 -0.00022 -0.00001 -0.00001 -0.00003 0.00001 -0.00008 0.00001 -0.00035 -0.00001 -0.00001 -0.00000 0.00021 0.00010 0.00002 -0.00003 -0.00008 0.00014 -0.00001 -0.00003 -0.00001 0.00008 -0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00020 0.00001 0.00002 0.00008 -0.00015 -0.00008 -0.00000 0.00012 -0.00017 -0.00020 0.00008 0.00007 -0.00005 0.00007 0.00000 -0.00000 0.00000 -0.00004 0.00001 0.00019 -0.00002 -0.00022 -0.00001 -0.00029 0.00004 0.00008 0.00013 0.00016 0.00003 0.00010 0.00013 -0.00014 -0.00011 -0.00001 0.00005 0.00004 0.00003 -0.00002 0.00002 -0.00005 0.00003 0.00012 0.00001 0.00004 0.00001 0.00004 0.00003 0.00020 -0.00009 0.00057 0.00066 0.00088 -0.00088 -0.00080 -0.00058 -0.00022 -0.00076 -0.00026 -0.00080 0.00019 0.00020 0.00017 0.00018 -0.00013 0.00045 -0.00004 0.00054 0.00004 0.00010 -0.00007 -0.00008 -0.00001 -0.00019 0.00001 0.00011 -0.00008 0.00010 0.00020 0.00001 -0.00017 -0.00004 0.00026 0.00013 -0.00024 -0.00021 -0.00032 -0.00028 0.00114 -0.00071 0.00082 -0.00056 -0.00053 -0.00076 1.82034 1.82012 3.26474 1.91289 3.01161 1.85446 3.43624 1.83967 1.84794 1.81995 3.24877 3.49879 1.95177 1.93704 2.78979 2.91604 1.82069 1.88971 1.82162 3.09593 1.82654 1.86368 1.81776 1.81724 1.83706 3.23711 1.86061 1.86769 1.85954 2.19740 2.21947 1.88054 1.96454 2.16342 2.69357 1.91236 1.87071 1.93040 2.06294 1.86872 2.15266 1.79324 2.13249 1.89488 1.99840 1.81816 2.12336 2.06910 2.18624 1.91430 1.89026 2.34863 2.00425 1.80811 2.11550 1.80419 2.01599 1.79067 1.89254 2.75632 2.89190 2.85315 3.09187 3.00246 2.86650 2.99309 3.15929 3.12602 3.17884 3.06533 3.24501 3.17129 3.37101 3.10959 2.87586 0.68275 -1.31128 -0.39523 -2.58834 1.70082 -0.54256 2.14435 -2.89023 -0.20331 0.68467 -1.44672 -1.33909 2.81271 -1.30918 2.36269 0.71968 -1.89163 1.38316 -2.51813 -0.46699 -0.65480 1.72709 -2.50495 0.51534 -1.78104 2.34551 -3.10880 0.87801 -1.27863 -2.72528 1.11139 -1.30805 2.55421 1.13266 -0.99263 -2.86941 1.28848 2.88613 -3.09142 -0.29329 -1.25055 0.62571 2.76649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000006 0.000896 0.000225 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.768669e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 4 4 5 5 6 7 7 7 8 9 9 10 12 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 25 17 8 11 20 13 10 12 19 25 14 16 28 17 18 20 21 23 24 27 26 27 0.9633 0.9632 1.7276 1.0123 1.5937 0.9813 1.8186 0.9735 0.9779 0.9631 1.7191 1.8514 1.0328 1.0251 1.4763 1.543 0.9635 1.0 0.964 1.6383 0.9666 0.9862 0.9619 0.9616 0.9721 1.7131 0.9846 0.9883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 7 4 4 10 5 5 8 4 4 16 6 6 16 10 10 20 23 23 24 5 5 5 12 12 26 22 1 1 1 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 27 3 26 26 11 20 20 13 10 12 12 8 14 14 16 28 28 16 18 18 20 21 21 24 27 27 12 26 27 26 27 27 25 106.5388 125.9103 127.1706 107.7468 112.5532 123.9648 154.3417 109.5656 107.1799 110.6067 118.1938 107.0695 123.3383 102.7451 122.1849 108.568 114.4892 104.1736 121.6724 118.5513 125.2787 109.6789 108.2994 134.5592 114.8259 103.5953 121.2031 103.3654 115.5159 102.6044 108.4354 157.9225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 9 13 9 9 15 7 1 9 13 9 9 15 7 4 5 10 12 16 20 26 4 5 10 12 16 20 15 25 19 25 17 19 25 15 25 19 25 17 19 5 16 5 6 1 1 23 5 16 5 6 1 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 165.6912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 163.4717 177.1523 172.0268 164.2414 171.4899 181.007 179.1076 182.1322 175.6302 185.9232 181.6993 193.1334 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 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 8 8 8 14 14 14 11 20 7 7 4 4 28 28 23 23 24 5 12 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 8 8 15 15 15 15 22 22 22 25 25 25 25 25 25 25 25 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 8 8 13 13 17 17 17 17 24 27 27 27 27 5 12 27 5 12 27 10 21 10 21 16 28 16 28 20 21 20 21 5 26 27 5 26 27 12 26 27 12 26 27 13 13 5 14 6 18 6 18 27 25 25 22 22 164.7417 39.0809 -75.1813 -22.5943 -148.2551 97.4827 -31.0742 122.9058 -165.583 -11.603 39.218 -82.9023 -76.7336 161.1461 -75.0031 135.3468 41.2365 -108.4135 79.2471 -144.2844 -26.7522 -37.5129 98.9555 -143.5123 29.5267 -102.0524 134.3925 -178.1265 50.2944 -73.2607 -156.137 63.6805 -74.9609 146.3376 64.9108 -56.8615 -164.3872 73.8405 165.2975 -177.0847 -16.8511 -71.6188 35.881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0249710662 0 0 0 0 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:-2.542,1.0343,-3.23;-2.2708,1.4344,-4.0594;-3.3793,1.4408,-2.9958;1.3237,1.329,.2245;-1.0691,-1.1492,-.3786;.7836,-2.0155,.8704;-1.0019,-.8943,2.8866;-1.227,-1.2996,2.0278;.4206,1.7872,.1633;-.0676,1.7768,1.0916;-1.639,-1.2178,3.528;-.1232,1.2495,-.5175;-1.0424,-1.8538,.3057;-1.516,-2.6111,-.0469;2.5356,.347,.155;2.2894,-.4919,.6416;1.6328,-1.8037,1.2933;1.4385,-1.7679,2.2342;-.7964,1.6623,2.3078;-.9055,.7345,2.6418;-.5856,2.2389,3.0456;1.5998,-.4214,-2.5253;1.8987,-1.2285,-2.9489;2.2306,-.2182,-1.8218;-.7248,.1932,-1.458;-1.4068,.5199,-2.0932;.0617,-.1024,-1.9862;3.4066,.6252,.4506; 0.000000 0.959926 0.000000 0.959720 1.536220 0.000000 5.192690 5.593147 5.700924 0.000000 3.881708 4.654783 4.346772 3.497229 0.000000 6.097122 6.747918 6.650047 3.448836 2.396488 0.000000 6.595762 7.435005 6.760655 4.175891 3.275864 2.917239 0.000000 5.900945 6.754129 6.113785 4.082579 2.416335 2.427922 0.975919 0.000000 4.567117 5.019902 4.953685 1.014538 3.337039 3.884946 4.078065 3.964823 0.000000 5.034850 5.612806 5.271261 1.699460 3.424318 3.892952 3.351052 3.418304 1.048916 0.000000 7.180447 8.062407 7.256515 5.116314 3.948624 3.683479 0.960163 1.557882 4.959210 4.168090 0.000000 3.640677 4.146235 4.096383 1.628000 2.582252 3.661862 4.117774 3.767658 1.023910 1.694184 4.975121 0.000000 4.805317 5.601321 5.216768 3.966720 0.982555 1.918189 2.753791 1.818514 3.926553 3.840410 3.338245 3.339631 0.000000 4.947156 5.747697 5.346569 4.864283 1.564234 2.546385 3.437576 2.471425 4.810398 4.758902 3.838803 4.131067 0.960243 0.000000 6.141083 6.484222 6.790407 1.561376 3.939222 3.027039 4.638638 4.514034 2.558831 3.114251 5.590474 2.887243 4.203397 5.020590 0.000000 6.376589 6.826783 7.007087 2.102853 3.571060 2.154374 4.004388 3.865170 2.985876 3.302275 4.928572 3.193212 3.615059 4.409734 1.000548 0.000000 6.778179 7.373909 7.351442 3.324357 3.244075 0.972033 3.210561 2.995412 3.954882 3.968886 4.005243 3.960396 2.852151 3.516057 2.595430 1.605211 0.000000 7.318086 7.976390 7.801221 3.693621 3.673907 1.532971 2.672911 2.714183 4.238389 4.017333 3.383359 4.372165 3.143450 3.826579 3.162269 2.211104 0.961456 0.000000 5.840316 6.539695 5.903284 2.991035 3.898211 4.253073 2.629255 3.006047 2.469004 1.422524 3.239361 2.933654 4.053598 4.931939 4.179396 4.115716 4.352391 4.094659 0.000000 6.102995 6.874611 6.196862 3.341557 3.563494 3.681507 1.649894 2.148940 3.001656 2.047335 2.266036 3.295251 3.489348 4.335311 4.263313 3.963885 3.834580 3.452883 0.992033 0.000000 6.682976 7.346330 6.703748 3.525944 4.841387 4.970572 3.164738 3.737435 3.086171 2.073702 3.645719 3.726771 4.946334 5.826827 4.655915 4.637095 4.933051 4.561824 0.959848 1.590169 0.000000 4.446374 4.558380 5.336674 3.271332 3.501570 3.839095 6.023425 5.430794 3.673862 4.549108 6.911379 3.129221 4.128884 4.543721 2.941133 3.241874 4.061238 4.948983 5.783008 5.857653 6.548977 0.000000 4.991940 5.070413 5.914758 4.116050 3.926879 4.055882 6.525224 5.877349 4.578789 5.405907 7.380109 4.017517 4.430974 4.689686 3.538638 3.686016 4.289248 5.231390 6.576761 6.555396 7.357280 0.959271 0.000000 5.131293 5.291605 5.966709 2.720935 3.719901 3.545729 5.751115 5.286238 3.352374 4.213029 6.677830 3.065263 4.232501 4.786762 2.078448 2.479173 3.546076 4.413628 5.454627 5.537738 6.136806 0.966577 1.549634 0.000000 2.673891 3.270750 3.311703 2.883934 1.756625 3.546187 4.487212 3.825157 2.545893 3.072448 5.261886 1.536962 2.720607 3.237504 3.640843 3.736705 4.137102 4.707255 4.042897 4.139369 4.948455 2.630708 3.335689 3.006022 0.000000 1.686895 2.334226 2.356526 3.671767 2.416577 4.473203 5.192517 4.508421 3.168178 3.676383 5.888293 2.159335 3.394399 3.742026 4.541694 4.707935 5.109484 5.661827 4.587677 4.766327 5.480595 3.180015 3.836108 3.721497 0.987596 0.000000 3.101408 3.478609 3.903993 2.920356 2.226796 3.513002 5.049961 4.382486 2.884409 3.608405 5.877309 2.004712 3.088510 3.541650 3.302528 3.466871 4.014650 4.741394 4.721128 4.801477 5.587480 1.660769 2.359981 2.178230 0.992435 1.598541 0.000000 7.007159 7.295750 7.654461 2.210171 4.885496 3.745630 5.260976 5.259549 3.216958 3.715802 6.190690 3.713013 5.095100 5.912068 0.960931 1.591359 3.123435 3.575166 4.710618 4.838091 5.027501 3.635427 4.155350 2.694071 4.571421 5.445268 4.201860 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:-3.8699,-1.6991,-.198;-4.6758,-1.3153,.155;-3.9275,-2.6433,-.0361;.2625,.8166,1.6884;-.3678,-.589,-1.4513;1.4322,.99,-1.5514;2.6985,-1.5195,-.7706;1.9123,-1.3799,-1.3317;-.1019,-.1178,1.8416;.6673,-.8299,1.804;3.2241,-2.2075,-1.1857;-.767,-.2893,1.0823;.4326,-.5784,-2.021;.1408,-.722,-2.9245;.6823,2.2075,1.1166;1.2581,2.0565,.3124;1.9907,1.6004,-1.0411;2.8317,1.1444,-.945;1.6748,-1.8194,1.6325;2.1559,-1.7776,.766;2.3076,-1.9817,2.3357;-1.9278,2.3006,-.2356;-2.095,2.9036,-.9627;-1.1523,2.6317,.2367;-1.5865,-.3078,-.2178;-2.4174,-.8413,-.1961;-1.8428,.6446,-.3282;1.1115,2.8572,1.6798; 0.7784066 0.5542977 0.4727967 -19.30652 -19.27791 -19.27667 -19.27507 -19.27397 -19.26945 -19.26856 -19.26756 -19.26295 -1.21614 -1.17406 -1.17220 -1.17124 -1.16480 -1.16127 -1.15176 -1.14793 -1.14476 -0.72456 -0.71157 -0.69936 -0.69622 -0.69280 -0.68903 -0.68723 -0.68343 -0.67689 -0.67179 -0.59618 -0.58142 -0.56272 -0.55869 -0.53911 -0.53580 -0.52397 -0.52211 -0.50710 -0.48181 -0.47954 -0.47468 -0.47316 -0.46706 -0.46514 -0.46160 -0.45786 -0.13379 -0.10519 -0.09794 -0.08786 -0.07192 -0.06505 -0.05054 -0.03382 -0.02612 -0.01453 -0.01117 -0.00107 0.00016 0.00528 0.01167 0.01531 0.01946 0.02665 0.03439 0.03618 0.04836 0.05088 0.06219 0.07255 0.07301 0.08093 0.08142 0.09079 0.09844 0.10607 0.10765 0.11845 0.11911 0.12642 0.12820 0.13349 0.13933 0.15075 0.15294 0.15371 0.16557 0.16899 0.17445 0.18310 0.19375 0.20169 0.21105 0.22565 0.23577 0.24015 0.25299 0.28884 0.31802 0.32411 0.35624 0.36467 0.37236 0.38071 0.39226 0.39713 0.40312 0.40727 0.41772 0.42989 0.43836 0.44152 0.45021 0.45876 0.47949 0.48575 0.49703 0.51383 0.51592 0.54971 0.77893 0.78171 0.79570 0.80541 0.81388 0.81701 0.82826 0.84927 0.86156 0.86808 0.87290 0.88400 0.89320 0.90249 0.90550 0.91043 0.91533 0.93199 0.93791 0.94618 0.94649 0.95488 0.96340 0.97988 0.98401 0.99308 1.01530 1.07846 1.10139 1.11355 1.12643 1.12729 1.14219 1.16015 1.17026 1.18004 1.18951 1.19500 1.21031 1.22863 1.23213 1.24836 1.27133 1.27412 1.28320 1.30510 1.31516 1.32898 1.34308 1.35945 1.38582 1.40240 1.40823 1.42734 1.43772 1.44595 1.45173 1.48061 1.48326 1.49387 1.51180 1.51887 1.54272 1.56587 1.57036 1.58919 1.61157 1.64585 1.65209 1.69995 1.72059 1.77597 1.78271 1.84389 1.88537 1.89159 1.90071 1.90388 1.90928 1.92645 1.95629 2.00975 2.06419 2.08028 2.09363 2.13179 2.14041 2.14705 2.18470 2.21328 2.22021 2.24029 2.27326 2.28270 2.34366 2.35077 2.38642 2.39784 2.40450 2.41988 2.42849 2.49475 2.52622 2.54797 2.57639 2.59637 2.61940 2.62835 2.66714 2.68167 2.70117 2.72195 2.93671 2.96422 2.97142 2.98282 2.98619 2.99449 2.99590 3.00181 3.00986 3.01774 3.02051 3.04777 3.05844 3.05988 3.07587 3.11291 3.12122 3.14979 3.15746 3.16623 3.17594 3.18436 3.18613 3.19576 3.21563 3.25342 3.46347 3.53489 3.54038 3.54938 3.57723 3.59392 3.60695 3.61344 3.62280 3.71375 3.71922 3.73420 3.76099 3.76701 3.77116 3.78144 3.78569 3.80596 3.83097 4.80009 4.81597 4.84221 4.85394 4.86029 4.86639 4.87243 4.90730 4.97529 5.18801 5.21832 5.23525 5.24410 5.26834 5.31439 5.33259 5.36976 5.48599 5.51069 5.52521 5.53610 5.54371 5.55725 5.56307 5.57794 5.61355 5.72697 49.72167 49.73053 49.73920 49.75206 49.75771 49.78321 49.79036 49.80580 49.83288 1-A. -0.3593 -1.6270 -0.3446 1.7015 -15.4313 -32.3758 -41.9291 1.2509 4.2579 3.1774 14.4808 -2.4638 -12.0170 1.2509 4.2579 3.1774 -72.1437 8.7565 -15.1906 -12.6580 -74.1108 14.0517 26.6096 -8.2148 6.8795 22.5409 -712.9878 -685.6221 -447.3955 136.4365 -62.3893 13.9044 37.2564 52.4712 19.2968 -161.3416 -294.2806 -186.3561 -32.4864 45.6201 -53.8140 0 0 0 0 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:-2.5925,1.2332,-3.1681;-2.5198,2.0859,-3.6103;-3.3873,.8123,-3.513;1.4145,1.3162,.1193;-1.1423,-1.2363,-.4046;.7223,-1.9084,.9437;-1.0602,-.96,2.8926;-1.3404,-1.3789,2.0546;.4952,1.7392,.095;.0864,1.7329,1.0435;-1.5868,-1.3424,3.6025;-.0772,1.1828,-.5482;-1.107,-1.9192,.2992;-1.4985,-2.7208,-.0646;2.6573,.3194,.0751;2.3617,-.4281,.67;1.4787,-1.5653,1.4516;1.1194,-1.41,2.3354;-.4401,1.6063,2.4169;-.7595,.7237,2.7198;-.8954,2.3,2.9035;1.6236,-.6651,-2.361;2.0898,-.954,-3.1509;2.2823,-.387,-1.7024;-.7454,.164,-1.495;-1.416,.5355,-2.1127;.0182,-.1696,-2.0264;3.5432,.5912,.3407; 0.000000 0.963292 0.000000 0.963175 1.543979 0.000000 5.183619 5.475522 6.041872 0.000000 3.979744 4.817793 4.347263 3.650630 0.000000 6.145295 6.870591 6.644781 3.399539 2.397187 0.000000 6.625005 7.327813 7.041923 4.358516 3.309847 2.806259 0.000000 5.972276 6.744492 6.323763 4.312633 2.471354 2.401922 0.977889 0.000000 4.520787 4.789562 5.380504 1.012255 3.432828 3.751866 4.187034 4.114835 0.000000 5.016327 5.345559 5.803028 1.670814 3.524609 3.697744 3.462036 3.569541 1.032823 0.000000 7.313415 8.040450 7.649489 5.311228 4.033099 3.566746 0.963075 1.567773 5.112076 4.336573 0.000000 3.632282 4.019815 4.459161 1.639623 2.647142 3.524279 4.171001 3.864327 1.025054 1.691946 5.087640 0.000000 4.915983 5.772493 5.214794 4.105871 0.981337 1.939535 2.765499 1.851429 3.999018 3.913544 3.387386 3.376572 0.000000 5.144240 6.059719 5.286049 4.981692 1.564084 2.570755 3.469549 2.513314 4.887918 4.855453 3.918560 4.182433 0.963471 0.000000 6.238072 6.595835 7.046536 1.593721 4.133662 3.075979 4.836800 4.773264 2.586630 3.089478 5.763371 2.934453 4.385344 5.151043 0.000000 6.483458 6.962089 7.217112 2.059893 3.753153 2.225717 4.114918 4.065335 2.917482 3.160153 5.002679 3.166577 3.793776 4.549462 1.000006 0.000000 6.763694 7.412291 7.346930 3.175246 3.228507 0.973516 2.981402 2.888849 3.704989 3.603190 3.751456 3.737890 2.852852 3.535202 2.614554 1.638252 0.000000 7.145131 7.798496 7.710516 3.525661 3.557113 1.530620 2.294261 2.475948 3.914847 3.551594 2.988972 4.058241 3.059723 3.785696 3.234901 2.298036 0.966566 0.000000 5.996985 6.393951 6.669282 2.966969 4.066242 3.984293 2.682641 3.138975 2.506717 1.476333 3.378672 3.017069 4.166310 5.099190 4.090699 3.878279 3.830483 3.396591 0.000000 6.187596 6.710033 6.764631 3.440933 3.708117 3.504045 1.719063 2.280559 3.081358 2.131665 2.394283 3.369853 3.600657 4.490393 4.339591 3.907769 3.443461 2.868960 0.986233 0.000000 6.393921 6.716740 7.042279 3.749058 4.848723 4.916145 3.264180 3.801727 3.183689 2.178359 3.772791 3.719091 4.962716 5.863610 4.954176 4.800028 4.762863 4.259862 0.961924 1.592761 0.000000 4.693696 5.128040 5.349643 3.181389 3.435673 3.644044 5.906802 5.365871 3.617447 4.438914 6.806530 3.097400 4.013186 4.387158 2.823563 3.128542 3.920084 4.781717 5.678613 5.781217 6.546172 0.000000 5.168033 5.540824 5.766233 4.037835 4.250687 4.421166 6.815200 6.248563 4.509106 5.368986 7.699158 4.004513 4.801527 5.052062 3.514389 3.866471 4.682953 5.590056 6.629952 6.737839 7.493734 0.961648 0.000000 5.342011 5.728482 6.071281 2.640497 3.759435 3.427818 5.710909 5.312516 3.308280 4.105524 6.635099 3.059968 4.223905 4.735387 1.949114 2.374018 3.461449 4.324592 5.324751 5.481019 6.207376 0.972140 1.567444 0.000000 2.711930 3.364105 3.387090 2.932314 1.818567 3.520785 4.540205 3.915902 2.558920 3.097897 5.381572 1.543032 2.773006 3.306877 3.750628 3.832956 4.076623 4.541603 4.180425 4.251762 4.891979 2.655088 3.468487 3.084364 0.000000 1.727645 2.421753 2.433770 3.688228 2.476261 4.459469 5.236097 4.586685 3.158361 3.694909 6.018252 2.158527 3.455243 3.847811 4.628694 4.789906 5.049435 5.477109 4.755629 4.880492 5.342896 3.277578 3.948101 3.833645 0.984591 0.000000 3.176037 3.746673 3.843351 2.959936 2.261622 3.512954 5.097535 4.468043 2.893301 3.612246 5.969626 2.005822 3.120250 3.557848 3.408830 3.581810 4.022115 4.666516 4.806957 4.891754 5.589064 1.713111 2.484213 2.297449 0.988330 1.600523 0.000000 7.097226 7.389504 7.932896 2.259602 5.084181 3.816890 5.487155 5.537840 3.266249 3.707606 6.379228 3.774505 5.284660 6.045855 0.963966 1.594729 3.185353 3.722600 4.605145 4.918360 5.402633 3.544375 4.085543 2.592479 4.684422 5.533161 4.313638 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:-3.9391,-1.7126,.1742;-4.5138,-1.6428,.944;-4.3845,-2.2971,-.4485;.1892,1.087,1.5846;-.443,-.7845,-1.4854;1.4545,.6794,-1.5443;2.6298,-1.7203,-.6869;1.8534,-1.6743,-1.2797;-.1614,.1627,1.8021;.6274,-.5015,1.8608;3.2408,-2.3685,-1.053;-.8018,-.1036,1.0474;.3715,-.8551,-2.0283;.0925,-.9959,-2.9397;.6788,2.4236,.8678;1.3175,2.0827,.1779;2.0596,1.1914,-.9792;2.7668,.5685,-.7644;1.8109,-1.3838,1.8455;2.1961,-1.6407,.9747;2.0069,-2.0618,2.4991;-1.6836,2.3152,-.6749;-2.2467,3.0316,-.9823;-.9484,2.7005,-.1689;-1.6576,-.3008,-.2214;-2.4922,-.8078,-.0955;-1.8901,.6268,-.471;1.1042,3.14,1.3525; 0.7761207 0.5480219 0.4716927 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= 1.85D-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 -1.41346747e-01 -6.40123368e-01 -1.35574809e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001548448 -0.001616765 0.002035201 0.000942527 0.001308888 -0.003783636 -0.003860646 0.001229550 0.000694954 -0.001467844 0.000880989 0.000147497 -0.000762176 0.001062334 -0.002269726 -0.003148739 -0.001127724 -0.000759421 0.002217401 0.001103741 -0.000327802 -0.000682446 -0.002355865 -0.002350963 -0.000073468 0.000338497 -0.000724625 0.001211447 0.000138889 -0.001945571 -0.001885372 -0.001492510 0.002599329 0.000587575 0.000834105 0.001041116 0.002822402 0.000852721 0.003293099 -0.001851921 -0.002611750 -0.001175312 -0.000647266 0.000184982 -0.003488753 0.001010243 -0.000482949 0.000786257 0.001189220 0.000347479 -0.001773739 -0.000697507 -0.000451431 0.003789827 -0.000406742 0.000348773 -0.000347043 0.000024178 -0.000103329 0.001168422 -0.000334848 0.002112014 0.002451486 -0.002176662 0.001073068 0.000117579 0.001489745 -0.002578444 -0.002535278 0.003159917 0.001095886 0.003537035 -0.000504840 -0.000164018 -0.000176259 0.000099907 -0.000519816 0.000135054 -0.000850494 -0.000018114 -0.000518070 0.003047962 0.000610799 0.000379343 0.003860646 0.001679661 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.660381372310 -688.660381777225 -0.000000404915 -688.660381778529 -0.000000001304 -688.660381781758 -0.000000003229 -688.660381782011 -0.000000000253 -688.660381782 5 6.864444494742e+02 -2.835280303316e+03 8.504800544885e+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) PT20015.300S Tue Aug 1 12:34:56 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 -0.610323 0.302581 0.305764 0.425506 0.385016 0.329986 -0.668835 0.369082 -0.565547 0.510738 0.318847 0.405986 -0.713392 0.326142 -0.768433 0.448798 -0.581936 0.293640 -0.694104 0.428836 0.315416 -0.613976 0.306166 0.336057 -0.906107 0.545325 0.434863 0.333902 1.00000 -19.31630 -19.27730 -19.27554 -19.27254 -19.27139 -19.27119 -19.26817 -19.25845 -19.25198 -1.22307 -1.16981 -1.16695 -1.16681 -1.16103 -1.15424 -1.14862 -1.14162 -1.13785 -0.72836 -0.71872 -0.69635 -0.69418 -0.69068 -0.68511 -0.68429 -0.68007 -0.67178 -0.65879 -0.59176 -0.57489 -0.56136 -0.55460 -0.53750 -0.53060 -0.52542 -0.51899 -0.50822 -0.48098 -0.47725 -0.47344 -0.46814 -0.46668 -0.46146 -0.45236 -0.44799 -0.13034 -0.10453 -0.09626 -0.08567 -0.06945 -0.06384 -0.04200 -0.03449 -0.02310 -0.01713 -0.01104 -0.00253 0.00410 0.00890 0.01132 0.01609 0.02401 0.02626 0.03508 0.04712 0.05065 0.05648 0.06341 0.07224 0.07975 0.08244 0.09138 0.09274 0.10271 0.10655 0.11274 0.11557 0.12000 0.12119 0.12745 0.13324 0.13800 0.14425 0.15004 0.15264 0.15887 0.16383 0.17230 0.17420 0.18241 0.20227 0.21891 0.23419 0.25641 0.26399 0.27615 0.29386 0.31940 0.32484 0.36209 0.36632 0.38188 0.38374 0.39621 0.40217 0.40703 0.41824 0.43401 0.43492 0.44254 0.45924 0.46277 0.47551 0.48545 0.49132 0.50233 0.51470 0.51791 0.54983 0.77853 0.78088 0.78961 0.81536 0.81976 0.83036 0.83771 0.84071 0.84882 0.86800 0.87579 0.88047 0.89762 0.90424 0.90805 0.90968 0.91198 0.92423 0.92640 0.93999 0.95489 0.96166 0.96437 0.97613 0.98027 1.00609 1.02878 1.07346 1.10130 1.10841 1.11850 1.13128 1.14157 1.16618 1.17561 1.17821 1.19251 1.20914 1.21352 1.22096 1.23736 1.24117 1.25210 1.28045 1.30974 1.31528 1.33037 1.33821 1.35323 1.36326 1.36835 1.39757 1.41298 1.41752 1.43541 1.45511 1.46059 1.46267 1.47815 1.48182 1.51342 1.53561 1.54411 1.57184 1.58169 1.61926 1.63197 1.64255 1.66641 1.71281 1.74010 1.76680 1.78773 1.84351 1.89307 1.89675 1.89921 1.91141 1.91742 1.94371 1.95507 2.00942 2.08071 2.09103 2.11085 2.12215 2.15163 2.16416 2.18500 2.21728 2.22285 2.23678 2.25674 2.28718 2.33289 2.34530 2.35212 2.38486 2.40302 2.41599 2.43668 2.49355 2.51973 2.54889 2.59156 2.60833 2.61734 2.63808 2.65536 2.68237 2.69490 2.72114 2.93143 2.93778 2.95503 2.96293 2.97152 2.98352 2.99611 3.00008 3.00121 3.01194 3.01617 3.01868 3.03709 3.04656 3.05482 3.06209 3.12521 3.14748 3.15649 3.16780 3.17118 3.18362 3.19164 3.21382 3.23337 3.25049 3.47514 3.55006 3.55447 3.56653 3.57136 3.58705 3.60701 3.61401 3.63041 3.70455 3.71321 3.72489 3.75712 3.76444 3.76713 3.78508 3.79472 3.81430 3.81948 4.79244 4.80830 4.82984 4.85092 4.86417 4.87364 4.88397 4.91613 4.97530 5.20060 5.23449 5.23847 5.24691 5.26550 5.29420 5.33382 5.35863 5.48230 5.51007 5.51292 5.52865 5.53518 5.53793 5.54423 5.55948 5.59583 5.67941 49.72112 49.72320 49.75181 49.75365 49.76533 49.77872 49.78846 49.81146 49.82746 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 -0.628306 0.308386 0.310859 0.411280 0.381151 0.328329 -0.694097 0.368896 -0.557377 0.501772 0.335506 0.431420 -0.710538 0.322792 -0.746667 0.420412 -0.580497 0.305547 -0.711597 0.418539 0.333843 -0.679280 0.347179 0.350031 -0.891944 0.550090 0.428328 0.345944 1.00000 -9.48140234e-01 -9.23866878e-01 1.79949498e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4099 -2.3482 0.0457 3.3651 -14.2010 -26.5546 -41.4441 -0.9183 3.3848 4.2672 13.1989 0.8453 -14.0442 -0.9183 3.3848 4.2672 -110.8570 26.2307 -13.0260 -8.8923 -81.8367 4.6314 5.9438 -26.5171 11.2836 13.8456 -678.7123 -612.8412 -456.0373 177.4518 -67.8094 -54.6794 29.9507 34.2880 7.2343 -110.2478 -275.1576 -165.1438 4.1636 69.0757 -30.1437 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6603818 9.994E-9 7.908E-6 1.9467132,-11.2969737,9.3502604,0.8055139,2.2168451,-2.1771799 C01 [X(H19O9)] -1.1156001 0.3539455 -0.6188559 -0.000015379 0.000013674 -0.000011577 0.000006969 -0.000001701 0.000006041 0.000005694 -0.000008986 0.000006007 0.000014176 -0.000001416 0.000004726 -0.000003226 -0.000008994 -0.000000820 0.000004892 -0.000000656 0.000007813 0.000001471 -0.000012646 -0.000008755 -0.000006075 -0.000001804 0.000011069 -0.000010744 -0.000004324 -0.000018956 -0.000003662 0.000011088 0.000025689 0.000000561 0.000001704 0.000000147 0.000001775 0.000004688 0.000003006 -0.000002043 0.000007879 -0.000006240 0.000001861 0.000000290 -0.000001027 -0.000011295 -0.000000378 0.000001764 0.000013033 0.000003358 -0.000001431 -0.000005501 -0.000000935 -0.000010937 0.000004100 0.000001702 -0.000001761 0.000008443 -0.000015033 -0.000015593 -0.000002673 0.000019034 0.000007529 -0.000000377 -0.000002724 -0.000002645 0.000004510 0.000015884 0.000001393 0.000001433 -0.000001474 0.000004414 -0.000005071 -0.000005219 -0.000008441 0.000007441 0.000004135 0.000001859 -0.000000717 -0.000003459 -0.000000042 -0.000005585 -0.000012894 0.000002646 -0.000004012 -0.000000793 0.000004122 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:-2.5925,1.2332,-3.1681;-2.5198,2.0859,-3.6103;-3.3873,.8123,-3.513;1.4145,1.3162,.1193;-1.1423,-1.2363,-.4046;.7223,-1.9084,.9437;-1.0602,-.96,2.8926;-1.3404,-1.3789,2.0546;.4952,1.7392,.095;.0864,1.7329,1.0435;-1.5868,-1.3424,3.6025;-.0772,1.1828,-.5482;-1.107,-1.9192,.2992;-1.4985,-2.7208,-.0646;2.6573,.3194,.0751;2.3617,-.4281,.67;1.4787,-1.5653,1.4516;1.1194,-1.41,2.3354;-.4401,1.6063,2.4169;-.7595,.7237,2.7198;-.8954,2.3,2.9035;1.6236,-.6651,-2.361;2.0898,-.954,-3.1509;2.2823,-.387,-1.7024;-.7454,.164,-1.495;-1.416,.5355,-2.1127;.0182,-.1696,-2.0264;3.5432,.5912,.3407; Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization basicity/ CONF110 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:-2.5925,1.2332,-3.1681;-2.5198,2.0859,-3.6103;-3.3873,.8123,-3.513;1.4145,1.3162,.1193;-1.1423,-1.2363,-.4046;.7223,-1.9084,.9437;-1.0602,-.96,2.8926;-1.3404,-1.3789,2.0546;.4952,1.7392,.095;.0864,1.7329,1.0435;-1.5868,-1.3424,3.6025;-.0772,1.1828,-.5482;-1.107,-1.9192,.2992;-1.4985,-2.7208,-.0646;2.6573,.3194,.0751;2.3617,-.4281,.67;1.4787,-1.5653,1.4516;1.1194,-1.41,2.3354;-.4401,1.6063,2.4169;-.7595,.7237,2.7198;-.8954,2.3,2.9035;1.6236,-.6651,-2.361;2.0898,-.954,-3.1509;2.2823,-.387,-1.7024;-.7454,.164,-1.495;-1.416,.5355,-2.1127;.0182,-.1696,-2.0264;3.5432,.5912,.3407; Optimization basicity/ CONF110 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/CONF110/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 1 1 1 4 4 5 5 6 7 7 7 8 9 9 10 12 13 15 15 16 17 19 19 22 22 22 25 25 2 3 26 9 15 13 25 17 8 11 20 13 10 12 19 25 14 16 28 17 18 20 21 23 24 27 26 27 0.9633 0.9632 1.7276 1.0123 1.5937 0.9813 1.8186 0.9735 0.9779 0.9631 1.7191 1.8514 1.0328 1.0251 1.4763 1.543 0.9635 1.0 0.964 1.6383 0.9666 0.9862 0.9619 0.9616 0.9721 1.7131 0.9846 0.9883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 7 4 4 10 5 5 8 4 4 16 6 6 16 10 10 20 23 23 24 5 5 5 12 12 26 22 1 1 1 7 7 7 8 9 9 9 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 25 25 25 27 3 26 26 11 20 20 13 10 12 12 8 14 14 16 28 28 16 18 18 20 21 21 24 27 27 12 26 27 26 27 27 25 106.5388 125.9103 127.1706 107.7468 112.5532 123.9648 154.3417 109.5656 107.1799 110.6067 118.1938 107.0695 123.3383 102.7451 122.1849 108.568 114.4892 104.1736 121.6724 118.5513 125.2787 109.6789 108.2994 134.5592 114.8259 103.5953 121.2031 103.3654 115.5159 102.6044 108.4354 157.9225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 9 13 9 9 15 7 1 9 13 9 9 15 7 1 4 5 10 12 16 20 26 4 5 10 12 16 20 26 15 25 19 25 17 19 25 15 25 19 25 17 19 25 5 16 5 6 1 1 23 5 16 5 6 1 1 23 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 165.6912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 163.4717 177.1523 172.0268 164.2414 171.4899 181.007 179.1076 182.1322 175.6302 185.9232 181.6993 193.1334 178.1716 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 8 8 8 14 14 14 11 20 7 7 4 4 28 28 23 23 24 5 12 26 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 7 7 8 8 15 15 15 15 22 22 22 25 25 25 25 25 25 25 25 25 19 19 19 19 15 15 15 15 19 19 19 19 25 25 25 25 25 25 25 25 25 25 25 25 8 8 13 13 17 17 17 17 24 27 27 27 27 27 5 12 27 5 12 27 10 21 10 21 16 28 16 28 20 21 20 21 5 26 27 5 26 27 12 26 27 12 26 27 13 13 5 14 6 18 6 18 27 25 25 22 22 22 164.7417 39.0809 -75.1813 -22.5943 -148.2551 97.4827 -31.0742 122.9058 -165.583 -11.603 39.218 -82.9023 -76.7336 161.1461 -75.0031 135.3468 41.2365 -108.4135 79.2471 -144.2844 -26.7522 -37.5129 98.9555 -143.5123 29.5267 -102.0524 134.3925 -178.1265 50.2944 -73.2607 -156.137 63.6805 -74.9609 146.3376 64.9108 -56.8615 -164.3872 73.8405 165.2975 -177.0847 -16.8511 -71.6188 35.881 158.552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00048 0.00070 0.00078 0.00100 0.00106 0.00128 0.00210 0.00226 0.00304 0.00352 0.00503 0.00584 0.00660 0.00792 0.00871 0.00903 0.01056 0.01108 0.01145 0.01231 0.01299 0.01317 0.01420 0.01527 0.01578 0.01699 0.01724 0.01789 0.01862 0.01965 0.02053 0.02211 0.02332 0.02463 0.02524 0.02876 0.03179 0.03191 0.03338 0.03665 0.04067 0.04369 0.04660 0.05726 0.06112 0.06403 0.07306 0.07668 0.08150 0.08395 0.09053 0.09979 0.10397 0.11452 0.18275 0.27852 0.34140 0.36252 0.38519 0.42666 0.45217 0.45644 0.46215 0.46973 0.47709 0.48380 0.48775 0.52243 0.53365 0.53471 0.53583 0.53712 0.53957 0.54131 0.54273 0.74088 1.38148 Angle between quadratic step and forces= 81.16 degrees. 1 2 3 0.00089303 0.00000187 0.00000000 0.00000206 0.00000140 0.00000140 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 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 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 1.82036 1.82014 3.26478 1.91288 3.01170 1.85446 3.43659 1.83968 1.84794 1.81995 3.24856 3.49869 1.95175 1.93707 2.78986 2.91591 1.82070 1.88974 1.82163 3.09585 1.82655 1.86371 1.81777 1.81725 1.83708 3.23731 1.86061 1.86767 1.85945 2.19755 2.21955 1.88054 1.96442 2.16359 2.69377 1.91228 1.87064 1.93045 2.06287 1.86871 2.15266 1.79324 2.13253 1.89487 1.99821 1.81817 2.12358 2.06911 2.18653 1.91426 1.89018 2.34850 2.00409 1.80808 2.11539 1.80407 2.01613 1.79079 1.89255 2.75627 2.89186 2.85312 3.09189 3.00243 2.86655 2.99306 3.15917 3.12602 3.17881 3.06532 3.24497 3.17125 3.37081 3.10968 2.87529 0.68209 -1.31216 -0.39434 -2.58754 1.70139 -0.54235 2.14511 -2.88997 -0.20251 0.68448 -1.44692 -1.33925 2.81253 -1.30905 2.36225 0.71971 -1.89217 1.38312 -2.51824 -0.46691 -0.65472 1.72710 -2.50476 0.51534 -1.78115 2.34559 -3.10889 0.87780 -1.27864 -2.72511 1.11144 -1.30831 2.55407 1.13291 -0.99242 -2.86910 1.28876 2.88499 -3.09071 -0.29411 -1.24998 0.62624 2.76725 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 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 -0.00001 -0.00001 0.00015 0.00005 -0.00018 -0.00000 -0.00026 -0.00000 -0.00004 -0.00000 0.00034 0.00063 0.00014 -0.00010 -0.00043 0.00042 -0.00000 -0.00005 -0.00000 0.00025 -0.00002 -0.00002 0.00001 -0.00002 -0.00004 0.00010 0.00000 -0.00004 0.00010 -0.00013 -0.00030 -0.00001 0.00021 -0.00021 -0.00047 -0.00011 0.00004 0.00003 0.00021 0.00001 -0.00015 0.00009 -0.00011 -0.00003 0.00065 0.00002 -0.00025 0.00013 -0.00050 -0.00008 0.00009 0.00122 0.00069 0.00023 -0.00020 0.00065 -0.00028 -0.00023 -0.00009 0.00005 0.00002 -0.00024 0.00001 0.00012 -0.00009 0.00010 0.00026 0.00013 0.00018 -0.00008 0.00003 0.00032 0.00013 -0.00020 -0.00078 -0.00045 0.00004 -0.00410 -0.00377 -0.00329 0.00010 -0.00085 0.00001 -0.00094 0.00071 0.00083 0.00069 0.00081 -0.00070 0.00028 -0.00071 0.00028 0.00029 -0.00000 -0.00041 0.00035 0.00006 -0.00035 -0.00004 0.00035 -0.00010 0.00011 0.00050 0.00005 -0.00029 -0.00018 0.00003 -0.00010 -0.00091 -0.00136 -0.00116 -0.00161 0.00637 -0.00213 0.00616 -0.00428 -0.00391 -0.00440 -0.00001 -0.00001 0.00015 0.00005 -0.00018 -0.00000 -0.00026 -0.00000 -0.00004 -0.00000 0.00034 0.00063 0.00014 -0.00010 -0.00043 0.00042 -0.00000 -0.00005 -0.00000 0.00025 -0.00002 -0.00002 0.00001 -0.00002 -0.00004 0.00010 0.00000 -0.00004 0.00010 -0.00013 -0.00030 -0.00001 0.00021 -0.00021 -0.00047 -0.00011 0.00004 0.00003 0.00021 0.00001 -0.00015 0.00009 -0.00011 -0.00003 0.00065 0.00002 -0.00025 0.00013 -0.00050 -0.00008 0.00008 0.00121 0.00068 0.00023 -0.00020 0.00065 -0.00028 -0.00023 -0.00009 0.00005 0.00002 -0.00024 0.00001 0.00012 -0.00009 0.00010 0.00026 0.00013 0.00018 -0.00008 0.00003 0.00032 0.00013 -0.00020 -0.00078 -0.00045 0.00004 -0.00410 -0.00377 -0.00329 0.00010 -0.00085 0.00001 -0.00094 0.00071 0.00083 0.00069 0.00081 -0.00070 0.00028 -0.00071 0.00028 0.00029 -0.00000 -0.00041 0.00035 0.00006 -0.00035 -0.00004 0.00035 -0.00010 0.00011 0.00050 0.00005 -0.00029 -0.00018 0.00003 -0.00010 -0.00091 -0.00136 -0.00116 -0.00161 0.00637 -0.00214 0.00617 -0.00428 -0.00391 -0.00440 1.82035 1.82013 3.26492 1.91293 3.01151 1.85446 3.43633 1.83968 1.84790 1.81995 3.24890 3.49933 1.95189 1.93697 2.78943 2.91633 1.82069 1.88968 1.82163 3.09610 1.82653 1.86369 1.81778 1.81723 1.83704 3.23741 1.86061 1.86763 1.85955 2.19742 2.21924 1.88052 1.96463 2.16339 2.69330 1.91218 1.87069 1.93048 2.06308 1.86873 2.15250 1.79333 2.13242 1.89484 1.99887 1.81820 2.12333 2.06924 2.18603 1.91418 1.89026 2.34972 2.00477 1.80831 2.11519 1.80472 2.01586 1.79056 1.89246 2.75632 2.89188 2.85288 3.09190 3.00255 2.86646 2.99316 3.15943 3.12615 3.17899 3.06525 3.24500 3.17157 3.37094 3.10948 2.87451 0.68164 -1.31212 -0.39845 -2.59131 1.69811 -0.54224 2.14426 -2.88996 -0.20345 0.68519 -1.44609 -1.33856 2.81334 -1.30976 2.36253 0.71900 -1.89190 1.38341 -2.51824 -0.46733 -0.65438 1.72716 -2.50511 0.51530 -1.78080 2.34549 -3.10878 0.87831 -1.27859 -2.72540 1.11125 -1.30828 2.55398 1.13199 -0.99378 -2.87026 1.28715 2.89135 -3.09285 -0.28794 -1.25427 0.62233 2.76286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.004975 0.000893 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.178412e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 609.7203831598 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) -0.0249655890 0.000000 0.963292 0.000000 0.963175 1.543979 0.000000 5.183619 5.475522 6.041872 0.000000 3.979744 4.817793 4.347263 3.650630 0.000000 6.145295 6.870591 6.644781 3.399539 2.397187 0.000000 6.625005 7.327813 7.041923 4.358516 3.309847 2.806259 0.000000 5.972276 6.744492 6.323763 4.312633 2.471354 2.401922 0.977889 0.000000 4.520787 4.789562 5.380504 1.012255 3.432828 3.751866 4.187034 4.114835 0.000000 5.016327 5.345559 5.803028 1.670814 3.524609 3.697744 3.462036 3.569541 1.032823 0.000000 7.313415 8.040450 7.649489 5.311228 4.033099 3.566746 0.963075 1.567773 5.112076 4.336573 0.000000 3.632282 4.019815 4.459161 1.639623 2.647142 3.524279 4.171001 3.864327 1.025054 1.691946 5.087640 0.000000 4.915983 5.772493 5.214794 4.105871 0.981337 1.939535 2.765499 1.851429 3.999018 3.913544 3.387386 3.376572 0.000000 5.144240 6.059719 5.286049 4.981692 1.564084 2.570755 3.469549 2.513314 4.887918 4.855453 3.918560 4.182433 0.963471 0.000000 6.238072 6.595835 7.046536 1.593721 4.133662 3.075979 4.836800 4.773264 2.586630 3.089478 5.763371 2.934453 4.385344 5.151043 0.000000 6.483458 6.962089 7.217112 2.059893 3.753153 2.225717 4.114918 4.065335 2.917482 3.160153 5.002679 3.166577 3.793776 4.549462 1.000006 0.000000 6.763694 7.412291 7.346930 3.175246 3.228507 0.973516 2.981402 2.888849 3.704989 3.603190 3.751456 3.737890 2.852852 3.535202 2.614554 1.638252 0.000000 7.145131 7.798496 7.710516 3.525661 3.557113 1.530620 2.294261 2.475948 3.914847 3.551594 2.988972 4.058241 3.059723 3.785696 3.234901 2.298036 0.966566 0.000000 5.996985 6.393951 6.669282 2.966969 4.066242 3.984293 2.682641 3.138975 2.506717 1.476333 3.378672 3.017069 4.166310 5.099190 4.090699 3.878279 3.830483 3.396591 0.000000 6.187596 6.710033 6.764631 3.440933 3.708117 3.504045 1.719063 2.280559 3.081358 2.131665 2.394283 3.369853 3.600657 4.490393 4.339591 3.907769 3.443461 2.868960 0.986233 0.000000 6.393921 6.716740 7.042279 3.749058 4.848723 4.916145 3.264180 3.801727 3.183689 2.178359 3.772791 3.719091 4.962716 5.863610 4.954176 4.800028 4.762863 4.259862 0.961924 1.592761 0.000000 4.693696 5.128040 5.349643 3.181389 3.435673 3.644044 5.906802 5.365871 3.617447 4.438914 6.806530 3.097400 4.013186 4.387158 2.823563 3.128542 3.920084 4.781717 5.678613 5.781217 6.546172 0.000000 5.168033 5.540824 5.766233 4.037835 4.250687 4.421166 6.815200 6.248563 4.509106 5.368986 7.699158 4.004513 4.801527 5.052062 3.514389 3.866471 4.682953 5.590056 6.629952 6.737839 7.493734 0.961648 0.000000 5.342011 5.728482 6.071281 2.640497 3.759435 3.427818 5.710909 5.312516 3.308280 4.105524 6.635099 3.059968 4.223905 4.735387 1.949114 2.374018 3.461449 4.324592 5.324751 5.481019 6.207376 0.972140 1.567444 0.000000 2.711930 3.364105 3.387090 2.932314 1.818567 3.520785 4.540205 3.915902 2.558920 3.097897 5.381572 1.543032 2.773006 3.306877 3.750628 3.832956 4.076623 4.541603 4.180425 4.251762 4.891979 2.655088 3.468487 3.084364 0.000000 1.727645 2.421753 2.433770 3.688228 2.476261 4.459469 5.236097 4.586685 3.158361 3.694909 6.018252 2.158527 3.455243 3.847811 4.628694 4.789906 5.049435 5.477109 4.755629 4.880492 5.342896 3.277578 3.948101 3.833645 0.984591 0.000000 3.176037 3.746673 3.843351 2.959936 2.261622 3.512954 5.097535 4.468043 2.893301 3.612246 5.969626 2.005822 3.120250 3.557848 3.408830 3.581810 4.022115 4.666516 4.806957 4.891754 5.589064 1.713111 2.484213 2.297449 0.988330 1.600523 0.000000 7.097226 7.389504 7.932896 2.259602 5.084181 3.816890 5.487155 5.537840 3.266249 3.707606 6.379228 3.774505 5.284660 6.045855 0.963966 1.594729 3.185353 3.722600 4.605145 4.918360 5.402633 3.544375 4.085543 2.592479 4.684422 5.533161 4.313638 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:-3.9391,-1.7126,.1742;-4.5138,-1.6428,.944;-4.3845,-2.2971,-.4485;.1892,1.087,1.5846;-.443,-.7845,-1.4854;1.4545,.6794,-1.5443;2.6298,-1.7203,-.6869;1.8534,-1.6743,-1.2797;-.1614,.1627,1.8021;.6274,-.5015,1.8608;3.2408,-2.3685,-1.053;-.8018,-.1036,1.0474;.3715,-.8551,-2.0283;.0925,-.9959,-2.9397;.6788,2.4236,.8678;1.3175,2.0827,.1779;2.0596,1.1914,-.9792;2.7668,.5685,-.7644;1.8109,-1.3838,1.8455;2.1961,-1.6407,.9747;2.0069,-2.0618,2.4991;-1.6836,2.3152,-.6749;-2.2467,3.0316,-.9823;-.9484,2.7005,-.1689;-1.6576,-.3008,-.2214;-2.4922,-.8078,-.0955;-1.8901,.6268,-.471;1.1042,3.14,1.3525; 0.7761207 0.5480219 0.4716927 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.85D-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 -688.660381782017 -688.660381782 1 6.864444480510e+02 -2.835280297494e+03 8.504800500901e+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= 3.49D+01 1.12D+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= 1.19D+00 1.80D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.54D-03 1.16D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.69D-05 5.46D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.73D-08 3.18D-05. 45 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.90D-11 4.79D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.79D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.730 -1.341 76.452 1.116 0.948 72.076 89.186 -1.285 87.766 1.891 2.016 86.865 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3840.600S Tue Aug 1 12:42:57 2023 -19.31630 -19.27730 -19.27554 -19.27254 -19.27139 -19.27119 -19.26816 -19.25845 -19.25198 -1.22307 -1.16981 -1.16695 -1.16681 -1.16103 -1.15424 -1.14862 -1.14162 -1.13785 -0.72836 -0.71872 -0.69635 -0.69418 -0.69068 -0.68511 -0.68429 -0.68007 -0.67178 -0.65879 -0.59176 -0.57489 -0.56136 -0.55460 -0.53750 -0.53060 -0.52542 -0.51899 -0.50822 -0.48098 -0.47725 -0.47344 -0.46814 -0.46668 -0.46146 -0.45236 -0.44799 -0.13034 -0.10453 -0.09626 -0.08567 -0.06945 -0.06384 -0.04200 -0.03449 -0.02310 -0.01713 -0.01104 -0.00253 0.00410 0.00890 0.01132 0.01609 0.02401 0.02626 0.03508 0.04712 0.05065 0.05648 0.06341 0.07224 0.07975 0.08244 0.09138 0.09274 0.10271 0.10655 0.11274 0.11557 0.12000 0.12119 0.12745 0.13324 0.13800 0.14425 0.15004 0.15264 0.15887 0.16383 0.17230 0.17420 0.18241 0.20227 0.21891 0.23419 0.25641 0.26399 0.27615 0.29386 0.31940 0.32484 0.36209 0.36632 0.38188 0.38374 0.39621 0.40217 0.40703 0.41824 0.43401 0.43492 0.44254 0.45924 0.46277 0.47551 0.48545 0.49132 0.50233 0.51470 0.51791 0.54983 0.77853 0.78088 0.78961 0.81536 0.81976 0.83036 0.83771 0.84071 0.84882 0.86800 0.87579 0.88047 0.89762 0.90424 0.90805 0.90968 0.91198 0.92423 0.92640 0.93999 0.95489 0.96166 0.96437 0.97613 0.98027 1.00609 1.02877 1.07346 1.10130 1.10841 1.11850 1.13128 1.14157 1.16618 1.17561 1.17821 1.19251 1.20914 1.21352 1.22096 1.23736 1.24117 1.25210 1.28045 1.30974 1.31528 1.33037 1.33821 1.35323 1.36326 1.36835 1.39757 1.41298 1.41752 1.43541 1.45511 1.46059 1.46267 1.47815 1.48182 1.51342 1.53561 1.54411 1.57184 1.58169 1.61926 1.63197 1.64255 1.66641 1.71281 1.74010 1.76680 1.78773 1.84351 1.89307 1.89675 1.89921 1.91141 1.91743 1.94371 1.95507 2.00942 2.08071 2.09103 2.11085 2.12215 2.15163 2.16416 2.18500 2.21728 2.22285 2.23678 2.25674 2.28718 2.33289 2.34530 2.35212 2.38486 2.40302 2.41599 2.43668 2.49355 2.51973 2.54889 2.59156 2.60833 2.61734 2.63808 2.65536 2.68237 2.69490 2.72114 2.93143 2.93778 2.95503 2.96293 2.97152 2.98352 2.99611 3.00008 3.00121 3.01194 3.01617 3.01868 3.03709 3.04655 3.05482 3.06209 3.12521 3.14748 3.15649 3.16780 3.17118 3.18362 3.19164 3.21382 3.23337 3.25049 3.47514 3.55006 3.55447 3.56652 3.57136 3.58705 3.60701 3.61401 3.63041 3.70455 3.71321 3.72489 3.75712 3.76444 3.76713 3.78508 3.79472 3.81430 3.81948 4.79244 4.80830 4.82984 4.85092 4.86418 4.87364 4.88397 4.91613 4.97530 5.20060 5.23449 5.23847 5.24691 5.26550 5.29420 5.33382 5.35863 5.48230 5.51007 5.51292 5.52865 5.53518 5.53793 5.54423 5.55948 5.59583 5.67941 49.72112 49.72320 49.75181 49.75365 49.76533 49.77872 49.78846 49.81146 49.82746 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 -0.628306 0.308385 0.310858 0.411281 0.381150 0.328329 -0.694097 0.368896 -0.557378 0.501772 0.335506 0.431420 -0.710536 0.322791 -0.746669 0.420413 -0.580496 0.305546 -0.711598 0.418539 0.333844 -0.679280 0.347179 0.350031 -0.891946 0.550091 0.428329 0.345944 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 -0.009062 0.010305 0.787095 -0.006595 0.019688 0.053378 0.040785 0.017930 0.086474 1.00000 -9.48137421e-01 -9.23866927e-01 1.79937628e-02 7.87304567e+01 -1.34090481e+00 7.64516829e+01 1.11614876e+00 9.47798554e-01 7.20758688e+01 -2.0185 -1.3469 -0.0008 -0.0006 0.0004 6.1067 31.8393 39.1950 47.2835 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 31.8302 39.1948 47.2825 50.4671 64.1458 72.8538 74.2656 80.0060 94.2953 105.5960 111.9462 150.5283 162.6168 170.0740 183.7136 197.3088 213.3366 217.1262 253.1156 269.1686 282.5570 286.3257 292.3684 319.4548 323.0750 338.6563 353.3168 376.5090 406.0021 410.9204 453.6999 476.6192 519.4364 522.9375 547.0100 595.4106 599.4261 630.3316 679.7497 719.3151 767.0209 820.4350 835.8953 899.5908 922.3627 995.9967 1038.4861 1067.8585 1368.2394 1625.9106 1627.4732 1638.2926 1647.0559 1651.7110 1659.3944 1672.5391 1694.9071 1735.0143 1804.1959 2561.4129 2721.0850 2978.3278 3179.1798 3374.6590 3399.3979 3446.0683 3519.7901 3573.5473 3664.1209 3675.1332 3813.5078 3814.5155 3853.9565 3862.3866 3869.8927 3882.7718 3893.3806 3909.7732 5.2376 4.9367 5.3918 5.4350 5.7365 3.5425 1.1785 5.2009 5.5037 4.5625 5.2346 4.1127 1.5934 2.2728 4.2326 1.1977 1.1602 3.9491 5.1908 2.7565 3.2650 1.7486 4.7700 1.2591 1.4255 2.5020 4.1457 3.1888 1.0742 1.3150 1.0641 1.0754 1.1004 1.0939 1.0551 1.0747 1.0691 1.0694 1.0405 1.0708 1.0307 1.0662 1.0467 1.0546 1.0774 1.0449 1.0443 1.0415 1.0832 1.0800 1.0792 1.0872 1.0738 1.0745 1.0777 1.0680 1.0749 1.0406 1.0419 1.1161 1.0921 1.0439 1.0672 1.0585 1.0647 1.0798 1.0580 1.0607 1.0565 1.0564 1.0701 1.0447 1.0663 1.0683 1.0699 1.0684 1.0732 1.0836 0.0031 0.0045 0.0071 0.0082 0.0139 0.0111 0.0038 0.0196 0.0288 0.0300 0.0387 0.0549 0.0248 0.0387 0.0842 0.0275 0.0311 0.1097 0.1959 0.1177 0.1536 0.0845 0.2402 0.0757 0.0877 0.1691 0.3049 0.2663 0.1043 0.1308 0.1291 0.1439 0.1749 0.1763 0.1860 0.2245 0.2263 0.2503 0.2833 0.3264 0.3573 0.4228 0.4309 0.5028 0.5400 0.6107 0.6635 0.6998 1.1948 1.6821 1.6842 1.7192 1.7163 1.7272 1.7485 1.7603 1.8193 1.8457 1.9981 4.3141 4.7642 5.4558 6.3549 7.1021 7.2489 7.5553 7.7229 7.9807 8.3573 8.4070 9.1692 8.9562 9.3317 9.3902 9.4406 9.4902 9.5844 9.7597 0.2182 0.3377 1.5517 1.5123 0.1348 1.5422 4.5152 1.5664 0.2992 3.8262 1.7690 11.3648 82.4649 72.4949 2.4623 178.8552 129.0607 38.2337 38.6044 72.0715 6.4250 17.3472 77.9075 21.0636 56.6038 89.3955 17.4074 88.8255 42.8009 43.4540 43.7222 36.6792 39.3912 262.4354 32.4542 133.5399 138.8949 91.1587 32.0337 300.5313 32.5197 106.3897 121.0578 110.5217 117.2242 112.0006 33.0456 99.3255 331.2942 134.7118 117.4943 87.3502 21.2141 75.2580 22.8936 13.7120 50.2832 8.5405 34.2579 2934.7729 1459.7408 905.7397 1038.8095 848.9276 930.5962 1842.8765 365.8677 215.7624 213.9082 519.1946 184.7258 27.5925 112.1527 95.4998 134.5862 144.3264 146.2836 130.4422 -0.20 0.24 0.08 -0.17 0.35 0.09 -0.24 0.20 0.16 -0.03 -0.09 0.04 0.03 -0.13 0.01 -0.09 0.09 -0.01 0.16 0.19 -0.03 0.14 0.10 -0.02 -0.01 -0.11 0.01 0.01 -0.09 -0.00 0.24 0.28 -0.05 -0.00 -0.11 0.00 0.03 -0.08 0.01 0.03 -0.13 0.02 -0.07 -0.06 0.09 -0.07 -0.02 0.07 -0.08 0.06 0.01 -0.09 0.04 -0.02 0.06 -0.04 -0.03 0.11 0.04 -0.03 0.09 -0.06 -0.06 0.10 -0.12 -0.16 0.10 -0.15 -0.21 0.01 -0.08 -0.05 0.00 -0.09 0.01 -0.04 -0.02 0.03 0.06 -0.09 -0.04 -0.09 -0.06 0.11 0.15 -0.08 0.30 0.17 0.09 0.30 0.13 -0.22 0.45 -0.06 -0.01 0.00 0.03 0.07 -0.11 0.06 0.07 0.04 -0.03 0.01 -0.01 0.00 0.05 -0.05 -0.08 -0.01 -0.05 -0.11 -0.04 -0.04 -0.01 0.02 -0.01 -0.05 0.03 -0.10 0.05 0.11 -0.08 0.08 0.16 -0.10 -0.04 0.01 0.04 -0.00 0.02 0.08 0.05 0.03 0.10 0.01 -0.01 0.11 -0.17 -0.13 -0.04 -0.13 -0.08 -0.03 -0.23 -0.17 -0.06 0.08 0.02 -0.17 0.12 0.03 -0.22 0.04 0.01 -0.09 -0.00 0.03 -0.10 0.01 0.03 -0.03 -0.00 0.03 -0.12 -0.07 0.01 0.07 0.05 -0.01 0.03 0.06 0.03 0.03 0.00 0.02 0.03 0.04 -0.01 -0.06 0.02 -0.07 -0.02 -0.04 0.09 -0.22 0.10 0.23 0.10 0.09 0.10 0.09 -0.04 0.02 -0.04 -0.10 -0.04 0.03 0.22 0.35 0.10 -0.02 0.03 -0.05 0.02 -0.13 -0.02 0.02 -0.33 0.01 0.11 -0.06 -0.07 0.04 -0.05 -0.14 -0.00 0.03 -0.21 -0.12 -0.08 -0.15 -0.19 -0.18 0.09 -0.05 -0.05 0.11 -0.25 -0.24 0.04 -0.07 0.07 0.20 -0.02 0.10 0.17 0.01 0.04 0.11 0.01 0.02 -0.07 0.01 0.02 -0.05 0.00 0.03 -0.03 0.17 -0.09 -0.08 0.05 -0.17 -0.12 -0.02 -0.35 -0.16 0.16 -0.12 -0.25 0.06 0.02 0.09 -0.11 0.03 0.13 -0.14 0.12 -0.08 -0.08 0.14 -0.03 -0.11 0.10 0.00 0.03 0.05 0.14 -0.01 0.01 0.11 -0.05 0.19 -0.07 -0.01 0.05 0.18 -0.16 0.01 0.06 -0.24 -0.03 0.09 0.08 -0.03 0.05 0.04 -0.03 0.00 -0.07 0.04 -0.09 -0.14 -0.06 -0.11 -0.05 -0.07 0.02 -0.05 -0.00 0.00 -0.02 -0.10 -0.02 0.24 -0.01 -0.21 0.21 -0.01 -0.15 0.16 -0.02 -0.08 -0.03 0.05 0.18 -0.03 0.03 0.11 0.00 0.04 0.11 0.11 -0.02 0.02 -0.17 -0.03 0.01 -0.20 -0.03 -0.01 -0.13 -0.06 0.01 0.05 -0.01 -0.10 0.03 0.14 0.15 0.23 0.02 0.05 0.05 -0.02 0.02 0.05 0.06 0.04 0.03 0.01 -0.01 -0.00 -0.02 -0.00 -0.03 -0.09 0.00 -0.04 -0.02 0.07 0.05 0.24 0.16 0.06 0.36 0.13 0.03 -0.05 -0.16 0.11 0.00 -0.12 0.27 0.14 -0.09 0.32 0.21 -0.05 -0.07 -0.12 -0.02 -0.01 -0.07 -0.00 -0.07 -0.11 -0.02 -0.08 -0.11 -0.04 -0.10 -0.10 0.03 -0.02 -0.12 -0.12 -0.10 -0.07 0.12 -0.09 -0.10 0.10 -0.13 -0.08 0.10 -0.06 0.00 -0.15 0.02 -0.02 -0.02 0.25 -0.43 0.19 -0.21 0.39 -0.24 0.02 0.07 0.01 0.02 -0.06 0.15 -0.01 -0.12 0.13 0.18 -0.03 -0.07 0.15 -0.09 -0.03 0.03 0.06 -0.01 0.01 0.04 -0.08 0.19 -0.04 -0.06 -0.01 0.09 0.02 0.01 -0.11 0.14 -0.01 -0.07 0.14 -0.05 0.10 -0.02 -0.03 0.07 0.02 -0.03 -0.06 0.10 0.04 0.02 0.07 -0.08 -0.10 -0.16 0.02 -0.05 -0.13 -0.06 -0.07 -0.14 -0.05 0.07 -0.04 -0.10 0.06 0.02 -0.06 0.07 -0.04 -0.03 0.08 0.06 -0.03 0.07 0.05 -0.04 0.07 0.03 -0.06 0.12 -0.04 -0.00 -0.00 0.02 0.36 -0.47 0.33 -0.40 0.55 -0.22 -0.01 -0.02 -0.01 -0.00 0.02 -0.04 0.01 0.03 -0.03 -0.04 0.01 0.03 -0.04 0.02 0.02 -0.01 -0.03 -0.01 -0.00 -0.02 0.01 -0.05 0.01 0.02 0.01 -0.03 -0.02 0.00 0.03 -0.03 0.02 0.01 -0.03 0.00 -0.03 0.00 0.00 -0.02 -0.00 0.01 0.02 -0.02 -0.01 0.00 -0.01 0.02 0.02 0.04 -0.00 0.01 0.04 0.01 0.01 0.04 0.02 -0.01 -0.02 -0.03 -0.01 0.07 0.01 -0.02 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.02 0.00 -0.01 -0.00 0.00 -0.03 0.01 -0.10 -0.15 0.06 -0.11 -0.12 0.05 -0.11 -0.16 0.07 -0.12 -0.03 -0.08 -0.07 -0.02 0.04 0.05 -0.02 0.05 0.11 0.07 -0.04 0.06 -0.00 0.01 -0.16 -0.03 -0.11 -0.13 0.01 -0.12 0.08 0.03 -0.01 -0.17 -0.01 -0.10 -0.04 -0.04 0.10 0.01 -0.04 0.08 0.13 -0.10 0.05 0.15 -0.11 0.07 0.11 -0.06 0.03 0.07 -0.12 -0.01 0.04 0.22 -0.07 0.07 0.18 -0.04 0.15 0.31 -0.01 0.12 0.08 0.07 0.30 0.16 -0.08 0.18 0.00 0.04 -0.21 0.02 -0.09 -0.22 0.04 -0.08 -0.16 0.04 -0.07 0.15 -0.17 0.13 -0.08 0.00 -0.01 0.01 -0.12 0.07 -0.15 0.09 -0.04 -0.03 0.18 0.00 0.04 -0.09 -0.10 0.06 0.09 -0.01 -0.04 0.12 -0.09 -0.01 0.07 -0.14 -0.04 0.20 0.05 -0.06 0.19 0.05 0.04 0.18 -0.05 -0.02 0.10 0.06 0.00 0.01 -0.17 -0.05 -0.00 -0.15 0.10 0.12 -0.03 0.12 0.03 0.04 0.09 -0.14 0.16 -0.12 -0.36 0.19 -0.14 0.06 -0.08 -0.14 0.07 -0.08 -0.08 0.08 -0.07 0.05 -0.19 0.12 0.05 -0.22 0.05 0.09 -0.13 0.03 0.07 -0.18 0.05 0.08 -0.18 0.07 0.05 -0.19 0.03 0.09 0.16 -0.07 -0.04 -0.03 0.01 0.00 -0.03 0.04 -0.09 0.01 0.01 -0.02 0.06 0.00 0.05 -0.09 0.02 -0.13 -0.04 0.05 0.01 -0.18 0.03 0.03 -0.09 0.01 -0.02 0.06 -0.04 -0.02 0.05 -0.05 -0.09 -0.31 0.10 -0.01 0.04 -0.03 0.08 -0.03 0.05 0.12 0.03 0.03 0.06 0.12 0.11 -0.01 0.18 0.03 -0.16 0.20 -0.14 0.11 0.47 -0.25 -0.10 0.02 -0.08 -0.07 0.01 -0.07 -0.14 0.02 -0.07 0.15 -0.08 0.11 0.28 -0.09 -0.15 0.11 -0.04 0.13 0.01 -0.10 -0.05 0.00 -0.08 -0.03 0.04 -0.10 -0.05 0.08 0.10 0.13 0.12 0.09 -0.00 0.18 0.05 0.04 0.08 0.12 0.00 -0.17 -0.03 0.20 0.10 0.01 0.04 0.06 -0.08 -0.07 0.07 -0.06 -0.07 0.08 -0.06 -0.09 -0.22 0.01 0.28 -0.20 0.04 0.16 0.00 -0.19 0.04 -0.15 0.02 0.20 0.07 0.01 -0.01 0.01 0.04 -0.00 -0.03 -0.20 -0.01 -0.06 -0.23 -0.03 0.04 0.01 -0.12 0.13 0.11 -0.14 -0.11 0.12 -0.12 -0.09 0.15 -0.12 0.25 0.30 -0.04 -0.05 -0.00 -0.01 -0.09 0.00 0.07 -0.02 -0.02 -0.04 0.10 0.03 0.06 0.10 0.02 -0.00 0.09 0.02 0.03 0.01 -0.18 -0.07 0.09 0.05 -0.02 0.09 0.11 -0.02 0.03 0.10 -0.03 -0.03 -0.04 0.02 -0.03 -0.10 0.14 0.22 0.25 -0.04 -0.20 0.06 -0.04 -0.26 0.13 0.03 -0.00 -0.05 -0.01 0.02 -0.04 -0.04 -0.28 0.01 -0.09 0.00 -0.03 -0.03 -0.04 -0.21 0.12 -0.07 -0.42 0.17 -0.03 0.03 0.04 0.05 0.10 0.09 0.22 0.15 0.03 0.11 0.04 0.08 0.00 0.02 -0.08 -0.06 0.02 -0.12 -0.05 -0.04 -0.13 -0.05 -0.04 0.01 0.12 -0.05 -0.31 -0.05 -0.00 -0.02 0.03 -0.02 -0.03 0.02 -0.01 -0.03 0.04 -0.02 -0.05 -0.12 0.04 0.09 -0.08 -0.02 0.01 -0.05 -0.15 0.04 0.06 -0.21 0.09 0.02 0.01 0.02 0.04 -0.05 -0.08 0.07 0.10 -0.06 -0.02 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 -0.02 0.02 0.01 0.02 0.02 0.04 -0.08 -0.07 0.04 -0.10 -0.06 0.03 0.01 0.06 0.02 0.04 0.04 0.04 0.06 -0.00 0.02 0.03 0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.02 0.00 0.01 -0.01 0.00 0.05 -0.08 -0.49 0.01 0.76 -0.05 0.02 0.02 -0.01 0.01 0.02 -0.00 0.01 0.01 -0.01 0.01 0.03 0.03 0.01 0.06 0.10 0.09 -0.02 0.17 0.01 0.03 0.19 -0.09 0.08 -0.04 -0.03 -0.05 -0.07 0.04 0.12 -0.07 -0.08 0.08 -0.02 0.04 0.00 -0.05 0.04 0.04 -0.04 -0.03 -0.08 -0.03 -0.02 -0.05 -0.04 0.03 -0.02 -0.02 -0.04 -0.10 -0.05 0.05 0.14 -0.03 0.14 0.12 -0.02 -0.00 -0.07 -0.01 -0.03 -0.05 -0.05 -0.04 0.02 -0.02 -0.01 0.01 -0.02 0.01 -0.02 0.00 0.02 -0.01 0.03 0.06 0.01 0.10 -0.09 0.02 -0.31 -0.09 0.76 0.10 -0.15 0.08 0.01 -0.02 -0.05 0.00 -0.01 -0.05 0.03 0.01 -0.01 -0.04 0.02 -0.09 0.03 0.06 -0.03 0.22 -0.12 0.13 0.11 -0.18 0.14 0.11 0.10 -0.06 -0.05 0.02 0.10 -0.13 -0.06 0.08 -0.01 0.02 -0.01 -0.04 0.03 0.03 0.04 0.09 -0.04 -0.00 0.06 -0.00 -0.05 -0.01 -0.02 0.06 0.07 -0.02 -0.04 0.06 0.10 -0.02 0.11 0.09 0.23 -0.06 0.19 0.16 -0.04 0.11 -0.06 -0.04 -0.01 -0.02 -0.04 -0.09 -0.02 0.00 0.00 0.00 0.01 0.01 0.06 0.06 0.04 -0.22 -0.04 -0.13 -0.26 -0.12 -0.23 -0.27 0.09 -0.17 0.02 -0.07 -0.09 0.05 -0.10 -0.06 -0.04 -0.09 -0.11 0.31 -0.16 0.26 0.03 -0.06 0.03 -0.26 0.45 -0.23 -0.25 0.39 -0.19 0.01 0.01 0.02 0.01 -0.01 0.02 -0.01 -0.06 0.03 -0.01 0.02 0.00 0.00 0.00 -0.02 0.01 0.01 0.02 0.03 0.00 -0.02 -0.00 -0.00 0.05 0.01 0.01 0.04 0.01 0.01 0.03 0.02 0.05 0.02 0.02 -0.02 0.01 0.01 -0.03 0.00 -0.02 -0.02 -0.00 0.03 0.03 -0.03 0.01 0.04 -0.01 -0.04 0.07 -0.05 -0.44 -0.29 -0.22 -0.01 0.00 -0.03 -0.12 0.01 0.19 -0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.03 -0.02 0.00 0.04 -0.03 0.02 -0.20 0.34 -0.19 -0.15 0.32 -0.17 0.01 -0.00 -0.03 -0.01 -0.01 -0.01 -0.01 0.08 -0.03 0.01 -0.01 -0.00 -0.02 0.01 0.03 -0.01 0.01 -0.03 -0.04 0.00 0.03 -0.02 -0.01 -0.05 -0.01 -0.01 -0.03 -0.01 0.00 -0.01 -0.01 -0.07 0.00 0.02 0.02 0.02 0.02 0.03 0.01 0.00 0.02 0.00 -0.06 -0.05 0.03 -0.03 -0.05 0.01 0.04 -0.09 0.06 0.58 0.41 0.29 -0.01 -0.01 -0.02 -0.07 -0.01 0.10 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.00 0.02 0.01 0.03 -0.14 -0.09 0.01 -0.02 -0.00 0.09 -0.24 -0.16 0.15 0.09 0.04 0.01 0.11 0.03 0.09 -0.07 -0.04 0.00 -0.14 0.08 0.04 -0.18 0.15 0.07 0.11 0.03 0.10 0.11 0.01 0.06 -0.21 0.03 0.02 0.13 0.01 0.15 0.15 0.03 0.12 0.21 -0.08 0.12 -0.04 -0.07 -0.08 -0.06 -0.12 -0.10 -0.09 -0.05 0.03 -0.11 -0.06 0.07 -0.02 -0.03 -0.12 -0.03 -0.03 -0.13 0.43 0.26 0.05 0.03 0.11 0.01 0.08 0.14 -0.02 0.04 0.07 0.02 0.10 -0.03 -0.13 0.10 -0.04 -0.17 0.08 -0.03 -0.09 -0.01 -0.06 -0.13 0.05 0.04 0.00 -0.05 -0.06 -0.06 0.17 0.05 -0.10 -0.01 -0.15 0.08 0.06 0.08 -0.09 -0.02 0.00 -0.13 -0.06 0.05 0.30 0.01 0.04 0.21 0.04 -0.16 -0.05 0.10 -0.15 -0.18 -0.01 0.05 0.41 -0.04 -0.05 -0.05 0.07 0.06 -0.07 0.09 -0.09 -0.05 0.06 0.07 0.04 0.02 0.06 0.03 -0.02 -0.10 -0.05 -0.11 -0.18 0.01 -0.02 0.05 -0.28 -0.01 0.04 -0.29 0.07 0.15 -0.20 -0.04 -0.07 -0.01 0.01 -0.07 -0.13 -0.05 -0.05 -0.01 -0.07 0.06 0.14 -0.07 0.06 0.15 -0.07 0.06 0.13 0.08 0.09 -0.00 0.04 0.03 0.00 -0.06 -0.07 -0.06 0.15 0.05 -0.09 -0.02 0.03 -0.08 0.23 -0.02 0.05 -0.10 0.25 -0.18 -0.09 -0.04 -0.10 -0.07 0.01 -0.12 -0.05 0.04 -0.08 -0.09 0.04 -0.05 0.10 0.24 -0.28 -0.10 0.03 -0.07 0.23 0.01 0.05 0.21 -0.27 0.10 0.03 -0.05 -0.01 -0.01 -0.07 -0.05 -0.07 0.02 0.00 -0.38 -0.29 0.17 0.03 0.00 0.04 -0.01 -0.08 0.05 -0.14 -0.08 0.01 -0.01 -0.03 0.01 0.01 -0.04 -0.03 -0.02 -0.02 0.02 -0.08 0.04 0.11 -0.08 0.03 0.12 -0.07 0.03 0.06 0.08 -0.10 0.02 -0.06 -0.04 0.02 -0.11 -0.08 -0.02 -0.03 -0.02 -0.03 -0.05 -0.12 0.18 0.04 0.06 -0.05 0.03 -0.28 0.07 -0.03 0.08 -0.11 -0.11 0.13 -0.00 -0.07 -0.11 0.05 -0.06 -0.11 0.08 -0.33 -0.28 0.01 -0.02 -0.01 -0.06 0.09 -0.01 0.03 0.19 0.08 -0.01 0.06 0.16 0.03 0.05 0.12 0.06 -0.00 -0.10 -0.06 0.27 0.15 -0.26 0.01 -0.03 0.09 0.01 0.09 0.05 0.15 -0.03 0.04 -0.03 -0.12 0.00 -0.06 -0.15 -0.03 -0.01 -0.08 -0.06 0.03 0.17 -0.04 0.03 0.18 -0.04 0.06 0.19 -0.01 0.03 0.25 -0.08 0.05 0.04 0.01 -0.06 -0.09 -0.06 0.18 0.07 -0.12 0.02 0.01 -0.09 -0.01 -0.12 -0.12 0.02 -0.32 0.26 -0.04 0.08 -0.02 -0.06 0.05 -0.01 0.01 0.01 -0.05 -0.01 0.01 0.02 -0.25 -0.23 0.17 -0.01 -0.03 -0.02 0.05 -0.06 -0.03 0.18 0.37 -0.14 0.01 -0.04 -0.03 0.03 -0.04 -0.02 -0.03 -0.00 0.04 0.33 0.37 -0.10 -0.01 -0.01 0.02 -0.02 0.07 -0.02 0.12 0.01 -0.01 -0.00 0.07 -0.01 0.05 0.10 -0.01 0.03 0.03 -0.03 -0.06 -0.08 0.08 -0.07 -0.06 0.14 -0.06 -0.09 0.06 0.01 -0.07 0.01 -0.03 -0.02 0.03 -0.18 -0.11 -0.08 0.08 0.05 -0.12 0.16 0.13 -0.09 -0.05 0.07 -0.11 0.06 -0.04 0.14 0.01 0.01 0.05 -0.00 -0.02 0.06 0.09 0.14 -0.03 0.02 0.09 -0.02 -0.07 -0.12 0.13 0.06 0.17 -0.01 -0.03 -0.06 -0.07 0.00 -0.04 -0.09 0.01 -0.21 -0.03 0.02 -0.21 -0.07 -0.06 0.11 0.13 0.13 0.32 0.11 0.00 -0.01 -0.04 0.00 -0.02 -0.04 0.06 0.04 -0.01 -0.00 -0.23 0.05 0.04 -0.22 -0.01 0.02 -0.26 0.04 -0.01 0.26 -0.06 0.01 0.26 0.00 -0.01 0.28 -0.02 -0.03 -0.17 -0.05 0.03 -0.01 -0.07 0.44 0.43 0.20 -0.43 -0.14 0.38 0.01 0.00 -0.02 0.03 0.06 -0.02 0.02 0.04 -0.05 0.02 0.01 -0.01 -0.02 0.07 0.05 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.17 -0.20 0.06 -0.04 -0.00 0.05 0.02 0.00 -0.03 -0.00 -0.21 0.01 0.02 -0.00 -0.01 0.03 -0.01 -0.01 -0.02 0.01 0.03 0.05 0.06 -0.06 0.01 -0.01 0.01 0.02 0.03 -0.00 0.01 -0.04 -0.02 -0.00 -0.01 -0.00 0.02 0.03 0.05 0.04 -0.06 -0.02 -0.07 0.01 0.05 -0.03 -0.10 -0.18 -0.10 -0.00 0.04 -0.00 0.02 -0.03 0.00 -0.01 -0.02 0.12 0.12 0.06 -0.15 -0.03 0.11 -0.01 -0.06 0.06 -0.01 -0.06 -0.02 -0.06 -0.11 0.21 -0.05 -0.02 0.02 0.06 -0.18 -0.13 -0.03 -0.05 0.04 -0.02 -0.05 0.01 0.39 0.47 -0.10 -0.03 -0.01 0.03 0.00 -0.06 0.00 0.02 0.52 -0.09 0.08 0.03 -0.05 0.06 0.00 -0.06 -0.02 0.06 0.03 -0.05 0.08 0.20 0.02 -0.01 -0.01 -0.03 -0.07 -0.01 0.06 0.04 0.02 -0.02 -0.01 -0.01 0.03 0.03 -0.01 0.04 -0.06 -0.06 -0.01 0.02 -0.01 -0.00 -0.01 -0.07 -0.02 0.02 -0.02 0.06 0.10 -0.13 -0.00 0.02 0.03 -0.16 -0.22 -0.07 0.23 0.04 -0.16 -0.04 -0.09 0.10 -0.04 -0.00 -0.02 -0.06 0.28 -0.06 0.05 -0.02 0.01 -0.02 0.11 0.10 -0.06 -0.08 0.07 -0.04 -0.07 0.04 -0.20 -0.27 0.03 -0.03 -0.04 0.02 -0.04 0.03 -0.01 -0.02 -0.49 0.06 0.14 0.03 -0.12 0.15 -0.06 -0.08 -0.08 0.09 0.13 -0.09 0.04 -0.00 0.03 -0.01 -0.01 0.05 0.03 -0.02 -0.03 -0.10 -0.07 -0.04 0.03 -0.02 0.06 0.13 0.02 0.11 -0.09 -0.15 -0.00 -0.05 -0.04 -0.02 -0.00 0.06 -0.01 -0.06 -0.05 0.07 0.17 -0.28 -0.09 -0.07 -0.01 0.03 0.10 0.07 -0.27 -0.09 0.14 -0.07 -0.10 -0.15 0.04 0.01 0.12 0.02 0.00 0.04 0.00 0.00 -0.01 0.02 -0.01 -0.03 -0.07 -0.09 -0.20 -0.07 -0.05 -0.11 -0.03 -0.06 0.06 -0.05 -0.11 -0.26 -0.04 0.00 0.02 -0.16 -0.02 0.06 0.05 -0.04 -0.05 0.02 -0.07 -0.06 -0.04 0.04 0.07 0.03 0.12 0.05 -0.08 0.06 0.01 -0.05 0.04 0.03 -0.12 0.07 0.03 -0.01 0.05 -0.01 -0.14 -0.12 -0.15 -0.07 0.25 -0.07 0.28 0.05 0.18 0.27 0.03 0.06 0.30 0.07 0.16 0.19 -0.23 0.10 -0.01 -0.01 0.00 -0.01 0.03 -0.00 -0.04 0.01 0.00 -0.14 0.11 -0.11 -0.05 -0.02 -0.03 0.07 -0.12 0.02 -0.02 0.01 0.08 -0.05 -0.00 0.12 -0.20 0.13 -0.00 -0.25 0.18 0.05 -0.06 -0.02 0.08 -0.14 0.03 -0.06 -0.02 0.01 0.00 0.04 -0.03 -0.01 -0.01 0.04 -0.01 -0.08 -0.02 -0.06 0.01 -0.01 -0.01 0.05 0.08 0.10 0.22 -0.15 -0.06 0.15 -0.05 -0.12 0.23 -0.31 -0.23 0.03 0.01 0.01 -0.21 -0.21 -0.07 -0.11 0.29 -0.01 0.03 -0.01 -0.00 0.00 0.03 -0.02 0.10 0.01 -0.00 0.24 -0.25 0.20 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.02 -0.00 0.01 0.01 0.01 -0.00 0.01 -0.07 0.03 -0.19 0.32 -0.06 0.01 0.01 -0.01 0.07 -0.07 -0.08 -0.01 0.01 -0.01 -0.03 0.01 0.03 -0.14 -0.35 0.37 0.00 0.01 -0.03 0.00 -0.03 0.02 -0.02 0.46 -0.05 -0.00 -0.01 0.00 0.08 0.03 0.06 0.01 0.02 -0.01 -0.32 -0.37 -0.00 0.02 -0.01 0.00 -0.06 0.04 -0.05 0.07 -0.07 -0.07 -0.01 -0.00 0.00 0.07 0.07 0.02 0.05 -0.09 -0.02 0.02 0.01 0.00 0.03 -0.00 0.01 -0.01 0.00 -0.02 -0.14 0.08 -0.00 0.02 0.01 0.00 0.01 0.00 -0.00 0.02 0.01 -0.01 0.02 -0.05 -0.08 0.02 0.00 0.02 0.03 0.08 -0.06 0.02 0.00 -0.02 0.05 -0.01 -0.07 0.04 -0.04 0.05 0.06 -0.05 0.04 -0.06 -0.15 0.14 0.01 -0.09 0.11 0.00 -0.01 -0.00 -0.03 0.13 -0.01 0.00 0.04 -0.05 -0.13 -0.03 -0.14 0.00 0.02 0.02 -0.12 -0.07 0.15 -0.04 0.02 0.01 -0.08 0.02 -0.01 -0.01 0.03 0.01 0.03 -0.01 0.01 -0.26 -0.32 -0.16 -0.26 0.37 0.14 -0.06 -0.00 -0.03 -0.11 0.08 -0.07 0.08 0.05 0.05 0.39 -0.36 0.19 0.00 -0.00 -0.01 0.03 0.03 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.02 -0.25 -0.07 -0.34 -0.20 0.10 0.14 0.03 -0.01 0.01 -0.17 0.16 0.28 0.00 -0.00 0.02 0.03 0.03 -0.06 -0.16 0.02 -0.36 0.00 -0.02 0.02 -0.02 -0.01 0.01 0.48 0.12 -0.16 -0.00 -0.00 -0.02 0.09 0.02 0.06 0.01 0.01 -0.00 -0.09 -0.15 -0.10 -0.01 0.01 -0.02 0.15 -0.08 0.08 -0.17 0.06 0.08 0.00 -0.00 0.01 -0.06 -0.06 -0.03 0.02 0.08 -0.08 0.01 0.00 0.01 -0.01 0.04 0.01 0.04 0.02 0.05 -0.05 -0.06 0.11 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.01 -0.01 0.04 0.17 -0.07 0.06 -0.09 0.18 -0.13 -0.09 0.02 0.01 -0.01 -0.06 0.08 0.10 -0.01 0.00 -0.01 -0.00 0.01 -0.06 -0.16 -0.14 -0.06 0.02 0.08 -0.08 -0.01 -0.01 0.01 0.11 0.10 -0.04 0.01 -0.01 0.04 -0.27 -0.14 -0.16 0.01 0.01 -0.02 -0.13 0.02 0.47 0.01 0.00 -0.01 0.04 -0.11 0.04 -0.11 0.04 0.07 0.00 0.00 -0.02 0.06 0.05 -0.02 -0.18 -0.07 0.30 0.01 -0.01 0.01 0.05 -0.06 0.05 -0.07 -0.04 -0.02 0.20 0.19 -0.42 -0.01 0.00 0.01 -0.03 -0.03 -0.01 0.02 0.01 -0.02 -0.00 -0.02 -0.08 0.15 0.10 0.18 0.09 0.04 -0.14 0.01 -0.00 0.02 -0.04 0.24 0.10 -0.01 -0.00 0.02 0.00 -0.00 -0.08 -0.16 -0.02 -0.24 -0.05 0.01 0.05 0.01 -0.03 -0.01 -0.27 0.25 0.03 -0.01 0.04 -0.03 -0.01 0.04 -0.03 -0.01 -0.01 0.01 0.03 0.03 -0.02 0.01 -0.00 -0.01 0.09 -0.15 0.07 -0.15 0.08 0.12 -0.02 -0.01 -0.02 0.23 0.24 0.12 0.05 -0.30 0.10 0.01 0.01 -0.00 0.08 -0.10 -0.02 -0.13 -0.04 -0.04 0.19 -0.32 0.33 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.07 -0.04 -0.08 -0.19 0.04 -0.24 -0.01 -0.11 0.10 -0.00 0.00 -0.03 0.02 -0.23 -0.06 0.01 -0.01 0.01 -0.04 -0.04 0.10 0.12 -0.01 0.20 0.03 -0.03 -0.02 -0.02 0.02 0.02 0.33 -0.25 -0.05 -0.01 0.03 -0.02 -0.02 0.09 -0.06 0.01 0.01 -0.01 -0.08 -0.01 0.21 -0.01 0.01 0.01 -0.10 0.16 -0.07 0.14 -0.09 -0.13 -0.02 -0.01 -0.02 0.21 0.23 0.11 0.01 -0.28 0.15 0.02 0.01 0.01 0.07 -0.06 0.05 -0.10 -0.02 -0.00 0.14 -0.26 0.29 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.07 -0.02 0.03 0.00 -0.03 -0.00 -0.13 0.20 -0.00 -0.01 -0.02 0.02 -0.03 0.01 0.05 -0.01 0.01 -0.01 -0.05 -0.03 0.06 0.06 0.12 -0.12 0.03 0.04 -0.05 0.00 -0.00 0.00 0.00 0.07 -0.01 0.00 -0.00 -0.02 -0.02 -0.05 -0.02 0.01 -0.01 0.03 0.13 -0.04 -0.46 -0.01 -0.00 0.01 0.06 0.23 -0.03 0.15 -0.10 -0.14 0.01 0.00 -0.02 0.04 0.02 -0.04 -0.38 -0.06 0.60 0.00 0.00 0.00 0.03 -0.04 0.04 -0.05 -0.02 -0.04 0.05 0.04 -0.13 -0.00 0.00 0.00 -0.02 -0.00 -0.01 0.01 0.01 -0.02 0.03 -0.01 -0.01 0.01 0.31 -0.02 0.16 0.04 -0.22 0.01 -0.02 0.01 -0.12 0.04 0.18 0.01 -0.00 -0.01 -0.03 -0.02 0.16 -0.04 0.07 -0.24 0.07 -0.04 -0.04 0.00 -0.03 0.00 -0.03 0.17 -0.02 -0.00 -0.00 0.01 -0.05 -0.01 -0.02 -0.01 -0.00 0.00 -0.05 0.00 0.13 -0.04 0.01 0.02 0.09 0.46 -0.06 0.27 -0.21 -0.30 0.00 -0.00 0.01 -0.04 -0.05 -0.02 0.15 0.08 -0.27 -0.00 -0.00 -0.01 0.08 -0.14 0.01 -0.15 0.01 0.18 0.02 0.01 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.13 0.09 0.21 -0.05 0.09 -0.08 -0.02 0.16 -0.08 -0.01 0.01 -0.01 -0.04 -0.26 0.00 0.01 -0.00 -0.01 0.08 0.08 -0.07 0.11 0.03 0.15 0.05 0.04 -0.07 -0.00 -0.00 0.01 0.09 0.02 -0.02 -0.04 0.03 0.02 -0.18 -0.38 0.07 0.01 0.01 0.02 0.10 -0.02 -0.36 0.01 -0.01 -0.00 0.04 -0.08 0.03 -0.06 0.07 0.10 -0.01 -0.01 0.01 0.03 0.03 0.03 0.18 -0.02 -0.26 0.00 0.00 -0.01 0.07 -0.09 0.05 -0.12 -0.01 0.06 0.45 -0.13 -0.18 -0.00 0.01 0.01 -0.04 -0.02 -0.02 0.03 0.02 -0.03 -0.00 -0.02 -0.09 -0.01 0.54 -0.09 0.04 0.01 -0.05 -0.00 0.02 -0.02 -0.08 -0.29 0.06 -0.02 -0.00 0.02 0.01 0.02 -0.06 0.06 -0.02 0.15 0.00 -0.04 0.02 0.01 -0.02 0.01 0.01 -0.01 0.00 0.02 -0.01 -0.01 0.13 0.16 0.00 -0.01 -0.00 0.01 0.02 0.02 -0.05 0.02 -0.01 -0.01 0.02 -0.20 0.05 -0.15 0.11 0.15 0.02 0.01 -0.00 -0.07 -0.09 -0.07 -0.14 0.11 0.14 0.01 0.00 -0.01 0.17 -0.27 -0.03 -0.28 -0.00 0.26 -0.25 0.08 0.08 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 0.00 0.05 -0.05 0.09 -0.06 -0.11 0.01 0.11 0.00 -0.02 0.02 0.30 0.55 -0.32 -0.01 0.00 -0.01 -0.01 -0.01 0.10 -0.00 0.02 -0.06 0.08 0.02 -0.09 -0.01 -0.01 0.01 0.08 -0.04 -0.01 -0.01 -0.00 -0.00 -0.00 -0.05 0.03 0.01 -0.00 -0.00 0.02 -0.01 -0.05 0.01 0.01 0.01 -0.43 -0.20 -0.13 0.07 -0.02 -0.04 0.01 0.00 0.00 -0.03 -0.04 -0.02 0.01 0.06 -0.04 0.00 0.01 -0.01 0.15 -0.20 0.08 -0.25 -0.01 0.16 0.04 -0.01 -0.03 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 0.13 0.13 -0.05 0.15 -0.37 -0.18 0.57 -0.00 0.00 -0.00 -0.06 -0.04 0.07 0.00 -0.01 0.00 -0.01 -0.03 -0.06 -0.08 -0.06 -0.02 0.01 0.12 -0.05 0.02 0.01 -0.03 -0.23 -0.14 0.06 -0.01 0.00 -0.01 0.01 -0.06 0.03 0.03 0.02 -0.02 -0.13 -0.12 0.12 -0.01 -0.00 -0.00 0.28 0.17 0.08 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.04 -0.05 -0.00 -0.01 0.06 -0.02 -0.00 0.02 -0.01 0.15 -0.22 0.08 -0.26 -0.05 0.01 0.07 -0.05 -0.01 -0.00 -0.00 -0.01 0.02 0.03 0.01 -0.03 -0.00 0.02 0.42 -0.13 0.15 -0.04 -0.20 -0.02 0.13 0.06 -0.20 -0.00 0.00 -0.00 -0.01 -0.06 0.00 -0.00 -0.00 0.01 -0.25 -0.31 -0.13 0.03 0.01 0.03 -0.06 0.44 -0.11 -0.01 0.01 0.01 0.08 0.04 -0.02 -0.01 -0.01 -0.01 -0.01 0.13 -0.07 -0.01 -0.01 0.01 0.05 0.04 -0.03 0.01 0.01 -0.00 0.03 -0.03 0.02 -0.02 0.03 0.03 0.01 0.00 0.01 -0.09 -0.09 -0.02 0.04 0.11 -0.12 0.00 0.01 -0.00 0.12 -0.12 0.24 -0.17 -0.12 -0.27 -0.05 -0.04 0.08 0.00 -0.00 -0.01 0.02 0.03 0.01 -0.03 -0.01 0.02 -0.26 0.09 0.06 -0.05 -0.30 -0.01 0.16 0.03 -0.22 -0.03 -0.01 -0.00 0.16 0.16 -0.23 -0.01 -0.01 0.02 0.21 0.24 -0.03 0.07 0.00 0.13 0.22 -0.12 -0.15 -0.01 0.01 0.01 0.08 0.02 -0.01 0.02 -0.01 -0.01 0.06 0.06 0.01 -0.01 -0.01 0.00 0.03 0.07 0.07 -0.01 -0.02 -0.01 0.43 0.21 0.13 -0.08 0.05 0.08 0.01 -0.00 -0.00 -0.02 -0.03 -0.01 -0.04 0.03 0.05 -0.01 0.02 -0.02 0.10 -0.07 0.26 -0.16 0.00 0.08 -0.12 -0.02 0.11 -0.00 0.00 0.01 -0.05 -0.05 -0.02 0.05 0.02 -0.04 0.10 -0.06 -0.14 -0.06 0.19 -0.08 -0.03 0.03 0.01 -0.03 -0.01 0.00 0.21 0.26 -0.29 0.01 0.01 -0.01 -0.10 -0.14 -0.25 0.07 0.00 0.14 -0.32 0.07 0.28 -0.01 -0.01 0.01 0.12 -0.02 -0.03 -0.01 0.00 0.02 -0.08 0.00 -0.05 0.00 -0.00 0.00 0.00 -0.02 -0.04 -0.00 -0.01 -0.00 0.39 0.21 0.12 -0.02 0.03 0.05 -0.00 -0.00 0.00 0.01 0.01 0.00 0.03 -0.01 -0.04 0.01 -0.01 0.02 -0.02 -0.05 -0.39 0.05 0.00 0.01 0.07 0.04 -0.10 0.00 -0.01 -0.01 0.03 0.03 0.01 -0.04 -0.01 0.02 -0.04 0.08 0.37 -0.00 0.56 -0.07 -0.01 -0.05 0.05 -0.01 -0.01 0.00 0.08 0.12 -0.10 0.00 -0.00 -0.00 0.02 0.01 -0.07 0.01 -0.00 0.03 0.11 0.20 -0.19 0.00 -0.02 0.00 -0.02 -0.00 0.01 -0.00 0.00 -0.03 0.18 -0.13 0.20 -0.01 0.01 -0.01 -0.03 -0.00 0.06 -0.00 -0.01 0.00 0.09 0.07 0.02 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.04 -0.02 0.07 -0.01 -0.03 0.01 -0.17 0.25 0.18 0.25 -0.04 -0.27 -0.07 -0.08 0.15 0.00 -0.01 -0.01 0.05 0.05 0.02 -0.05 -0.03 0.05 0.31 -0.12 -0.09 0.01 0.09 0.00 -0.08 0.02 0.08 -0.01 -0.00 -0.00 0.04 0.04 -0.06 -0.02 0.02 0.01 -0.16 -0.13 0.13 0.01 -0.01 0.04 0.14 -0.02 -0.13 0.01 -0.00 -0.00 -0.07 -0.01 0.02 -0.01 -0.00 0.02 -0.14 0.14 -0.18 0.01 -0.00 0.01 0.00 -0.04 -0.07 0.00 0.00 -0.02 0.18 -0.01 0.06 -0.10 0.05 0.07 -0.01 -0.00 -0.01 0.07 0.08 0.02 0.05 -0.07 -0.04 -0.00 -0.03 -0.04 -0.14 0.28 0.35 0.15 0.18 0.54 0.09 0.01 -0.08 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.00 -0.01 0.07 0.04 0.26 -0.00 -0.26 0.03 0.11 -0.04 -0.10 0.00 0.00 -0.00 -0.02 -0.03 0.03 0.01 0.01 -0.01 -0.10 -0.13 -0.14 -0.00 -0.00 -0.01 -0.10 0.17 0.02 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.03 0.25 -0.34 0.37 -0.01 0.00 -0.01 -0.01 0.05 0.12 0.00 0.00 0.01 -0.03 0.00 -0.01 0.04 -0.02 -0.02 -0.00 0.00 -0.01 0.02 0.02 -0.02 -0.07 -0.03 0.12 0.00 -0.02 -0.02 -0.03 -0.01 -0.22 0.02 0.15 0.54 -0.08 -0.03 0.11 0.00 -0.01 -0.02 0.05 0.05 0.02 -0.06 -0.02 0.05 -0.13 -0.01 -0.32 -0.00 0.06 -0.01 0.02 -0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.00 0.00 0.02 -0.04 -0.26 -0.00 0.00 -0.01 -0.36 -0.04 0.37 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.01 0.08 -0.22 0.18 -0.00 0.00 -0.01 -0.01 0.01 0.04 -0.00 -0.00 0.01 -0.08 0.03 -0.03 0.08 -0.04 -0.05 0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.03 0.01 0.04 0.02 0.00 -0.03 0.04 0.12 0.62 -0.08 -0.02 -0.02 0.00 0.06 -0.06 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 -0.01 0.25 -0.15 -0.36 -0.00 0.02 -0.00 0.05 -0.04 -0.03 -0.00 0.00 -0.00 0.02 0.02 -0.03 -0.00 0.01 0.01 -0.16 -0.10 0.46 0.01 -0.01 0.03 0.18 -0.21 -0.08 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 0.03 0.00 0.16 -0.39 0.35 -0.01 0.01 -0.01 -0.01 0.02 0.07 0.00 0.00 -0.03 0.17 -0.03 0.06 -0.15 0.06 0.08 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.02 0.01 0.02 -0.01 0.01 0.01 0.03 -0.06 -0.04 -0.03 -0.06 -0.23 0.03 0.06 -0.08 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.18 0.15 0.40 0.01 -0.00 0.01 0.01 0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.03 -0.00 -0.06 -0.16 -0.12 0.64 0.02 0.00 0.03 -0.36 -0.05 0.34 -0.00 0.00 -0.00 0.04 0.00 -0.01 0.01 -0.00 -0.01 -0.04 0.07 -0.09 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.01 -0.00 -0.02 0.09 -0.02 0.01 -0.12 0.06 0.08 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.00 -0.01 0.02 0.01 0.11 -0.05 -0.01 0.00 -0.05 -0.03 0.08 0.01 0.00 -0.00 -0.05 -0.04 -0.03 -0.06 -0.01 0.05 -0.03 0.01 -0.03 -0.01 -0.01 -0.03 -0.03 0.05 -0.00 0.00 -0.01 -0.01 -0.05 0.07 0.07 -0.00 -0.01 -0.00 0.01 -0.01 0.04 0.06 0.02 0.07 0.01 0.08 -0.01 0.00 0.00 0.00 -0.03 0.01 0.01 -0.00 -0.00 -0.00 0.04 0.03 0.03 -0.00 -0.01 -0.00 0.02 0.04 0.04 0.01 -0.01 -0.00 -0.04 0.08 -0.05 -0.04 0.04 0.06 -0.00 -0.06 -0.00 0.36 0.38 0.26 -0.26 0.62 -0.13 0.02 -0.00 0.00 -0.11 0.19 -0.06 -0.21 -0.09 0.00 0.00 0.01 -0.03 -0.01 -0.00 0.00 0.04 0.04 0.03 0.05 0.01 -0.04 0.09 -0.06 -0.01 0.11 0.02 0.17 -0.06 0.07 0.00 0.00 -0.03 -0.04 -0.26 0.34 0.34 -0.01 -0.00 -0.00 0.13 0.09 0.02 0.28 0.07 0.31 -0.05 0.06 0.00 -0.01 -0.00 -0.01 0.12 0.01 -0.05 -0.02 -0.01 0.00 0.17 0.16 0.11 -0.00 -0.01 -0.01 0.03 0.07 0.08 0.02 -0.03 0.00 -0.17 0.30 -0.20 -0.15 0.15 0.21 0.00 0.01 0.00 -0.07 -0.07 -0.05 0.05 -0.12 0.03 -0.01 -0.00 -0.00 0.02 -0.05 0.02 0.06 0.03 0.01 0.16 -0.03 -0.11 -0.06 -0.03 0.01 0.43 0.41 0.29 0.50 0.07 -0.43 -0.02 0.02 0.00 0.08 0.02 0.12 0.03 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.03 -0.02 -0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 -0.00 -0.01 0.12 -0.01 -0.04 0.00 0.00 -0.00 -0.04 -0.04 -0.02 -0.00 0.00 0.00 -0.02 -0.03 -0.03 -0.00 0.01 0.00 0.04 -0.08 0.04 0.04 -0.03 -0.05 -0.00 -0.01 -0.00 0.08 0.09 0.06 -0.06 0.13 -0.03 -0.01 0.01 -0.00 0.03 -0.09 0.03 0.11 0.03 0.00 -0.04 0.01 0.02 -0.01 -0.01 0.00 0.10 0.10 0.07 0.12 0.02 -0.10 0.06 -0.05 0.04 -0.17 -0.04 -0.27 -0.04 0.08 -0.03 0.00 0.02 0.03 0.16 -0.24 -0.21 -0.01 -0.00 -0.01 0.10 0.09 0.06 -0.19 -0.04 -0.24 -0.08 0.03 0.04 0.02 0.00 0.01 -0.23 -0.00 0.08 -0.04 -0.02 0.00 0.34 0.34 0.19 -0.00 -0.01 -0.00 0.03 0.08 0.09 0.01 -0.02 -0.00 -0.07 0.18 -0.09 -0.09 0.08 0.11 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.01 -0.04 0.02 0.01 -0.00 0.00 -0.04 0.06 -0.03 -0.09 -0.03 -0.00 0.30 -0.04 -0.22 0.01 0.01 -0.00 -0.09 -0.09 -0.06 -0.11 -0.02 0.09 0.02 -0.01 0.07 0.21 0.05 0.33 0.08 -0.08 -0.02 -0.00 0.01 0.01 0.04 -0.06 -0.06 0.00 0.00 -0.00 -0.02 0.05 -0.00 -0.04 -0.02 -0.03 -0.02 -0.07 0.03 -0.03 -0.00 -0.01 0.32 -0.01 -0.10 -0.03 -0.02 0.00 0.31 0.33 0.17 -0.01 0.01 0.00 -0.04 -0.05 -0.04 -0.02 0.02 0.00 0.13 -0.26 0.15 0.13 -0.12 -0.17 -0.00 -0.01 -0.00 0.08 0.08 0.05 -0.06 0.10 -0.01 -0.02 0.01 -0.01 0.11 -0.16 0.08 0.21 0.06 0.00 0.27 -0.04 -0.20 0.00 0.00 -0.00 -0.04 -0.03 -0.02 -0.04 -0.01 0.04 0.07 -0.05 -0.04 0.17 0.04 0.27 0.16 -0.21 0.01 0.00 0.01 0.03 0.15 -0.22 -0.19 -0.01 -0.00 -0.00 0.12 0.07 0.03 -0.18 -0.03 -0.25 -0.04 0.10 -0.02 -0.03 -0.00 -0.01 0.28 -0.02 -0.08 0.01 0.01 -0.00 -0.12 -0.12 -0.05 -0.00 0.02 0.01 -0.11 -0.18 -0.15 0.02 -0.03 -0.00 -0.19 0.39 -0.21 -0.18 0.17 0.25 -0.00 -0.00 -0.00 0.03 0.03 0.02 -0.02 0.04 -0.01 -0.01 -0.00 -0.00 0.03 -0.05 0.02 0.08 0.03 0.02 -0.10 0.02 0.07 0.00 0.01 -0.00 -0.05 -0.05 -0.03 -0.05 -0.00 0.04 -0.01 0.02 0.04 -0.15 -0.02 -0.23 -0.07 0.08 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.00 -0.06 -0.08 -0.05 0.00 0.00 -0.01 -0.00 -0.08 0.02 0.02 0.00 0.01 -0.21 0.01 0.06 0.00 0.00 -0.00 -0.04 -0.04 -0.03 0.00 -0.01 -0.00 0.04 0.06 0.05 0.01 -0.01 0.00 -0.05 0.11 -0.06 -0.05 0.05 0.07 -0.01 -0.02 -0.00 0.12 0.13 0.07 -0.06 0.14 -0.03 -0.05 0.02 -0.01 0.30 -0.48 0.14 0.59 0.17 -0.02 -0.04 0.01 0.03 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.01 -0.03 0.02 -0.02 0.16 0.06 0.24 -0.41 0.51 -0.02 0.00 0.01 0.01 0.07 -0.18 -0.10 0.00 0.00 0.00 -0.03 -0.05 -0.02 -0.09 -0.02 -0.12 0.04 -0.01 -0.02 -0.02 -0.00 -0.01 0.23 -0.01 -0.07 0.01 0.01 0.00 -0.06 -0.10 -0.05 0.01 -0.06 -0.02 0.24 0.40 0.33 0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.00 -0.00 0.00 -0.06 0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.45 -0.21 0.06 -0.03 0.00 -0.05 -0.05 0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.03 -0.01 0.41 0.56 0.18 0.01 -0.00 0.02 -0.28 0.18 0.06 0.00 -0.00 0.00 -0.03 0.00 0.01 0.00 0.01 -0.00 -0.09 -0.14 -0.03 0.00 -0.01 -0.00 0.03 0.05 0.04 -0.01 0.01 -0.00 0.07 -0.14 0.09 0.07 -0.07 -0.11 -0.00 -0.00 -0.00 0.03 0.03 0.02 -0.01 0.04 -0.02 -0.00 -0.00 -0.01 0.03 -0.05 0.02 0.07 0.03 0.02 -0.09 0.01 0.07 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.41 0.03 -0.40 -0.01 0.01 -0.02 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.03 0.02 0.05 -0.03 0.28 -0.00 -0.00 0.00 -0.08 0.70 -0.20 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 0.01 0.02 0.03 0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.05 -0.07 0.04 0.01 -0.02 -0.03 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.05 0.02 -0.01 -0.01 -0.00 0.01 -0.06 -0.03 0.12 0.05 0.09 0.04 0.01 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.08 0.03 -0.03 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.02 -0.07 0.04 -0.03 0.68 -0.56 0.08 0.00 -0.00 -0.00 0.28 0.11 0.31 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.08 -0.08 -0.04 0.05 -0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.02 0.00 0.02 -0.04 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.14 0.34 -0.07 -0.04 0.00 0.02 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.06 -0.03 -0.27 0.27 -0.02 0.00 0.00 0.00 0.52 0.27 0.58 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.09 -0.02 -0.07 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.06 0.03 0.00 0.05 -0.07 0.03 0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.30 0.79 -0.14 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.04 0.02 0.20 -0.17 0.03 0.00 0.00 0.00 -0.23 -0.10 -0.24 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.01 0.18 -0.06 -0.18 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.02 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 0.27 -0.05 0.04 -0.00 -0.02 0.02 0.04 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.01 0.04 -0.02 -0.04 -0.61 0.29 0.65 -0.00 -0.00 -0.00 -0.02 0.03 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.04 -0.03 -0.00 0.00 -0.00 0.01 0.01 -0.00 0.02 -0.07 0.02 -0.02 -0.04 -0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.05 -0.01 -0.27 0.02 0.18 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.07 0.00 -0.06 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.05 0.02 0.05 0.02 -0.00 -0.01 -0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.05 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.09 -0.05 -0.18 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.04 0.04 0.02 0.02 -0.04 0.01 -0.20 -0.13 0.03 -0.22 0.81 -0.23 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 0.12 -0.00 0.10 -0.00 0.00 -0.00 0.06 -0.05 0.01 -0.02 0.03 0.02 0.03 0.01 0.04 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.03 0.02 0.03 0.00 0.00 0.00 0.01 -0.00 0.01 0.02 -0.02 -0.05 -0.37 0.24 0.83 -0.02 0.06 -0.07 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.01 0.00 -0.00 -0.06 0.23 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.02 0.02 0.00 0.00 0.01 -0.00 0.25 -0.02 -0.17 0.02 0.01 0.02 -0.00 0.00 -0.00 0.04 -0.00 0.03 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 -0.02 0.00 0.01 0.00 0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.05 -0.03 -0.10 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.03 0.02 0.02 -0.04 -0.05 0.01 0.74 0.47 -0.11 -0.09 0.29 -0.08 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.02 -0.00 0.68 -0.06 -0.47 0.05 0.03 0.04 -0.01 -0.00 -0.01 0.20 -0.01 0.15 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 0.06 0.02 0.07 -0.04 0.00 0.02 0.02 0.02 0.12 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.00 -0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 0.01 0.05 -0.03 -0.10 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.00 -0.33 -0.21 0.05 -0.04 0.20 -0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.20 0.02 0.14 -0.16 -0.12 -0.15 -0.04 -0.00 -0.04 0.72 -0.04 0.55 0.00 0.00 0.00 0.00 0.00 -0.00 -0.10 0.09 0.04 -0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.01 0.06 -0.04 -0.13 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.03 0.02 -0.00 0.01 -0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.12 0.01 0.09 0.57 0.44 0.53 -0.01 -0.00 -0.01 0.16 -0.01 0.12 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 0.03 0.02 0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 0.00 0.00 0.05 -0.03 -0.05 -0.03 -0.03 -0.03 -0.16 0.10 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.01 0.01 0.04 -0.04 0.02 -0.21 -0.11 -0.15 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.01 0.02 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.04 -0.01 -0.03 0.00 0.02 0.18 0.13 0.16 -0.00 -0.00 -0.00 0.05 -0.00 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.02 0.01 0.03 -0.01 -0.01 -0.01 -0.05 0.03 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 -0.03 -0.03 -0.14 0.15 -0.08 0.70 0.36 0.48 -0.00 0.00 -0.00 -0.02 -0.01 0.00 0.02 -0.06 0.02 0.02 0.03 0.02 -0.00 -0.00 0.00 0.04 -0.01 -0.05 0.03 0.04 0.04 -0.00 -0.00 0.00 -0.02 0.00 0.01 0.10 0.11 0.11 -0.00 0.00 -0.00 0.05 -0.01 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 -0.05 0.03 -0.02 0.73 -0.60 0.23 -0.00 0.00 0.00 0.01 -0.00 -0.02 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.01 0.04 0.02 -0.01 -0.40 0.07 0.58 -0.29 -0.42 -0.47 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.06 -0.05 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.02 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 -0.05 -0.03 -0.04 -0.00 0.02 -0.00 0.00 0.00 0.02 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.04 -0.04 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.42 0.74 0.51 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.10 0.00 0.04 -0.02 -0.02 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.11 -0.11 -0.06 -0.00 -0.00 -0.01 -0.01 -0.01 -0.06 0.26 0.14 0.93 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 0.05 -0.04 -0.02 -0.10 -0.01 -0.10 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.63 0.65 0.35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.05 0.03 0.16 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.06 0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.06 0.06 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.04 0.05 0.04 -0.04 -0.06 -0.19 0.69 -0.69 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 0.05 -0.04 0.03 -0.58 0.71 -0.32 -0.15 -0.11 -0.11 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 0.04 0.03 0.01 -0.03 -0.06 -0.42 0.05 0.56 0.33 0.43 0.46 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 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 1 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 1.00783 163.10291 2325.33570 3293.19200 3826.09496 1.0 -0.00212 0.00224 0.0021 0.99994 0.01078 -0.00227 -0.01078 0.99994 asymmetric 1 0.03725 0.02630 0.02264 0.77612 0.54802 0.47169 623178.3 45.80 56.39 68.03 72.61 92.29 104.82 106.85 115.11 135.67 151.93 161.07 216.58 233.97 244.70 264.32 283.88 306.94 312.40 364.18 387.27 406.54 411.96 420.65 459.62 464.83 487.25 508.34 541.71 584.15 591.22 652.77 685.75 747.35 752.39 787.03 856.66 862.44 906.91 978.01 1034.93 1103.57 1180.42 1202.67 1294.31 1327.07 1433.02 1494.15 1536.41 1968.59 2339.32 2341.57 2357.14 2369.75 2376.44 2387.50 2406.41 2438.59 2496.30 2595.84 3685.30 3915.03 4285.15 4574.13 4855.38 4890.98 4958.12 5064.19 5141.54 5271.85 5287.70 5486.79 5488.24 5544.98 5557.11 5567.91 5586.44 5601.71 5625.29 0.237356 0.260004 0.260948 0.185744 -688.423026 -688.400378 -688.399434 -688.474638 163.155 75.388 158.279 0.000 0.000 0.000 0.889 2.981 41.176 0.889 2.981 31.750 161.377 69.427 85.354 1 0.594 1.983 5.712 2 0.594 1.981 5.299 3 0.595 1.979 4.928 4 0.595 1.977 4.799 5 0.597 1.971 4.325 6 0.599 1.967 4.075 7 0.599 1.966 4.037 8 0.600 1.963 3.891 9 0.603 1.953 3.569 10 0.605 1.945 3.348 11 0.607 1.940 3.235 12 0.618 1.902 2.666 13 0.623 1.888 2.519 14 0.625 1.879 2.435 15 0.631 1.862 2.290 16 0.637 1.844 2.158 17 0.644 1.821 2.015 18 0.646 1.815 1.983 19 0.664 1.758 1.709 20 0.674 1.730 1.602 21 0.682 1.706 1.518 22 0.684 1.699 1.496 23 0.688 1.688 1.460 24 0.705 1.636 1.313 25 0.708 1.629 1.294 26 0.719 1.598 1.218 27 0.730 1.568 1.151 28 0.747 1.520 1.053 29 0.771 1.457 0.941 30 0.775 1.447 0.923 31 0.812 1.353 0.785 32 0.833 1.302 0.719 33 0.874 1.207 0.611 34 0.878 1.199 0.603 35 0.902 1.146 0.550 36 0.953 1.042 0.458 37 0.957 1.033 0.451 0.366214e-85 -85.436265 -196.724271 0.549363e+24 23.739859 54.663046 0.230841e-99 -99.636686 -229.421949 1 0.650392e+01 0.813175 1.872406 2 0.527917e+01 0.722566 1.663769 3 0.437320e+01 0.640799 1.475494 4 0.409600e+01 0.612360 1.410012 5 0.321766e+01 0.507541 1.168655 6 0.282979e+01 0.451755 1.040204 7 0.277544e+01 0.443332 1.020809 8 0.257410e+01 0.410625 0.945499 9 0.217877e+01 0.338211 0.778759 10 0.194136e+01 0.288105 0.663387 11 0.182879e+01 0.262164 0.603654 12 0.134684e+01 0.129317 0.297762 13 0.124219e+01 0.094189 0.216879 14 0.118490e+01 0.073682 0.169659 15 0.109187e+01 0.038170 0.087889 16 0.101161e+01 0.005012 0.011540 17 0.929745e+00 -0.031636 -0.072845 18 0.912098e+00 -0.039958 -0.092007 19 0.769932e+00 -0.113547 -0.261453 20 0.718297e+00 -0.143696 -0.330872 21 0.679514e+00 -0.167802 -0.386378 22 0.669218e+00 -0.174433 -0.401646 23 0.653235e+00 -0.184930 -0.425818 24 0.588639e+00 -0.230151 -0.529943 25 0.580780e+00 -0.235988 -0.543383 26 0.548764e+00 -0.260615 -0.600087 27 0.521065e+00 -0.283108 -0.651881 28 0.481384e+00 -0.317508 -0.731090 29 0.437066e+00 -0.359453 -0.827672 30 0.430254e+00 -0.366275 -0.843380 31 0.376837e+00 -0.423846 -0.975941 32 0.351917e+00 -0.453560 -1.044359 33 0.310908e+00 -0.507368 -1.168258 34 0.307835e+00 -0.511682 -1.178192 35 0.287714e+00 -0.541039 -1.245789 36 0.251967e+00 -0.598656 -1.378457 37 0.249251e+00 -0.603363 -1.389295 0.346288e+10 9.539438 21.965368 1 0.702311e+01 0.846530 1.949207 2 0.580280e+01 0.763637 1.758340 3 0.490169e+01 0.690345 1.589579 4 0.462641e+01 0.665244 1.531781 5 0.375628e+01 0.574758 1.323429 6 0.337363e+01 0.528097 1.215988 7 0.332012e+01 0.521154 1.200001 8 0.312221e+01 0.494462 1.138540 9 0.273540e+01 0.437021 1.006279 10 0.250471e+01 0.398757 0.918173 11 0.239591e+01 0.379470 0.873763 12 0.193666e+01 0.287053 0.660963 13 0.183905e+01 0.264593 0.609247 14 0.178608e+01 0.251900 0.580021 15 0.170090e+01 0.230680 0.531160 16 0.162843e+01 0.211768 0.487615 17 0.155566e+01 0.191916 0.441902 18 0.154016e+01 0.187565 0.431883 19 0.141804e+01 0.151688 0.349275 20 0.137519e+01 0.138362 0.318589 21 0.134365e+01 0.128285 0.295387 22 0.133538e+01 0.125603 0.289213 23 0.132263e+01 0.121438 0.279620 24 0.127233e+01 0.104600 0.240851 25 0.126636e+01 0.102557 0.236146 26 0.124239e+01 0.094258 0.217036 27 0.122216e+01 0.087126 0.200616 28 0.119407e+01 0.077029 0.177366 29 0.116410e+01 0.065990 0.151947 30 0.115963e+01 0.064321 0.148105 31 0.112610e+01 0.051579 0.118764 32 0.111143e+01 0.045882 0.105647 33 0.108878e+01 0.036941 0.085059 34 0.108716e+01 0.036295 0.083573 35 0.107687e+01 0.032163 0.074059 36 0.105990e+01 0.025265 0.058174 37 0.105868e+01 0.024766 0.057025 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.193765e+07 6.287275 14.476985 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4099 -2.3482 0.0457 3.3651 -14.2010 -26.5546 -41.4441 -0.9183 3.3847 4.2672 13.1989 0.8453 -14.0443 -0.9183 3.3847 4.2672 -110.8569 26.2308 -13.0259 -8.8922 -81.8366 4.6314 5.9439 -26.5171 11.2836 13.8456 -678.7132 -612.8411 -456.0375 177.4517 -67.8092 -54.6794 29.9506 34.2881 7.2342 -110.2479 -275.1576 -165.1438 4.1636 69.0758 -30.1437 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6603818 9.12E-9 7.926E-6 0.2373561 0.2600035 -688.4003782 -688.3994341 -688.4746377 1.9467131,-11.2969761,9.3502629,0.8055095,2.216843,-2.1771803 C01 [X(H19O9)] -1.1155997 0.3539438 -0.6188534 -0.6788743 0.095699 -0.0500344 0.1012158 -0.5706463 0.0125815 -0.033147 -0.0016568 -0.6832984 0.3002222 0.0110098 -0.0568709 -0.0035166 0.3100187 0.0358347 -0.0506051 0.048716 0.3146553 0.2972548 -0.0028456 -0.055067 0.0149369 0.3129145 0.0420477 -0.0689031 0.0303048 0.3136559 0.9983911 -0.3711163 -0.0275829 -0.3595714 0.5074353 -0.0050423 -0.0061623 -0.0219882 0.2468805 0.2942123 0.0531023 -0.0731845 0.0558324 0.5762799 -0.3153538 -0.0784592 -0.2876477 0.4644146 0.511183 0.0074621 0.1309478 0.0203513 0.3193783 0.0269884 0.1648009 0.0363441 0.3407847 -0.5782593 0.0511896 0.0098438 0.042511 -0.786191 -0.0539342 0.042261 -0.0284483 -0.7988432 0.2792782 -0.0415855 -0.0119234 -0.0415432 0.2804455 0.1409012 -0.0237428 0.1397179 0.7047675 -1.0030585 0.0690595 0.0123865 0.0293682 -0.6511847 -0.2241412 0.0364455 -0.2063565 -1.148835 0.4459406 -0.0332134 -0.454867 -0.0106303 0.304973 0.0112477 -0.4528895 0.0624547 1.2815406 0.2860156 -0.0518668 0.0258333 -0.0556852 0.2776009 0.0100171 -0.0086227 -0.0279867 0.3440189 0.5097297 0.26886 0.4134777 0.2802965 0.5762262 0.4093917 0.3679303 0.3518409 0.7972914 -0.7211694 -0.0104821 0.0279614 -0.0209196 -0.7020501 0.1158874 0.0538442 0.1246918 -0.7929104 0.3212586 -0.0117196 -0.0327818 0.000119 0.3264364 -0.0005651 -0.0468789 -0.0403493 0.2391778 -0.8707713 0.0193261 0.12976 -0.0087563 -0.8607246 0.0686065 0.1637015 0.0899367 -0.7693955 0.4618564 0.2719188 -0.2386696 0.2807711 0.6627338 -0.296034 -0.235568 -0.2754247 0.4802825 -0.7321206 -0.0894144 -0.0085338 -0.0889284 -0.7493368 0.1210903 -0.0154089 0.1205151 -0.6672046 0.3572776 -0.055828 0.0243529 -0.0599688 0.3006868 0.0034757 -0.0135452 -0.0146205 0.3350032 -0.6152579 -0.1022034 0.0886647 -0.0784521 -0.8531917 0.0407639 0.1143187 0.0454176 -0.9431626 0.3083869 0.1483152 0.017384 0.1490337 0.9009087 -0.1151533 0.0083931 -0.1057713 0.2755308 0.3103325 0.0168053 0.0679572 -0.0173789 0.3408667 0.0538025 0.0620766 0.0137168 0.2901387 -0.6829758 0.0336023 -0.031231 0.0650481 -0.6701893 -0.0589864 0.0117593 -0.0325554 -0.7491018 0.2252667 0.0224259 0.0397891 -0.0004061 0.3667176 -0.0085866 -0.0032674 -0.0140055 0.3291717 0.2487379 0.0425655 0.114387 0.0299289 0.3401243 0.0939391 0.0855058 0.0826597 0.5970982 -1.053077 0.0419677 -0.2127604 0.0382227 -0.880153 -0.0111247 -0.1617934 0.0070889 -0.9428288 0.658399 -0.213738 0.3782734 -0.2211741 0.3724274 -0.2040479 0.3187552 -0.1669665 0.535665 0.8001012 -0.1746957 -0.2070647 -0.1872317 0.3407675 0.0795371 -0.1780238 0.0615036 0.3138926 0.3217197 0.0053998 -0.0204474 0.0465274 0.3067259 0.0268568 -0.0527748 0.0088688 0.2916104 76.2479432|0.3992047|71.6533147|-0.3252013|-0.3076722|79.3567506 -0.000015469 0.000013654 -0.000011674 0.000006938 -0.000001779 0.000006099 0.000005836 -0.000008902 0.000006066 0.000014209 -0.000001464 0.000004741 -0.000003290 -0.000009285 -0.000000616 0.000005010 -0.000000633 0.000007887 0.000001382 -0.000012708 -0.000008814 -0.000006057 -0.000001740 0.000011254 -0.000010768 -0.000004258 -0.000019076 -0.000003708 0.000011056 0.000025773 0.000000611 0.000001748 0.000000065 0.000001808 0.000004705 0.000003037 -0.000002107 0.000007853 -0.000006546 0.000001960 0.000000552 -0.000000960 -0.000011339 -0.000000277 0.000001571 0.000012857 0.000003119 -0.000001258 -0.000005591 -0.000000860 -0.000010923 0.000004162 0.000001669 -0.000001875 0.000008540 -0.000014997 -0.000015699 -0.000002693 0.000018864 0.000007575 -0.000000433 -0.000002619 -0.000002599 0.000004481 0.000015876 0.000001402 0.000001417 -0.000001462 0.000004435 -0.000005081 -0.000005206 -0.000008464 0.000007333 0.000004132 0.000002110 -0.000000889 -0.000003329 -0.000000202 -0.000005278 -0.000012998 0.000002518 -0.000003840 -0.000000710 0.000004172 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:-2.5925,1.2332,-3.1681;-2.5198,2.0859,-3.6103;-3.3873,.8123,-3.513;1.4145,1.3162,.1193;-1.1423,-1.2363,-.4046;.7223,-1.9084,.9437;-1.0602,-.96,2.8926;-1.3404,-1.3789,2.0546;.4952,1.7392,.095;.0864,1.7329,1.0435;-1.5868,-1.3424,3.6025;-.0772,1.1828,-.5482;-1.107,-1.9192,.2992;-1.4985,-2.7208,-.0646;2.6573,.3194,.0751;2.3617,-.4281,.67;1.4787,-1.5653,1.4516;1.1194,-1.41,2.3354;-.4401,1.6063,2.4169;-.7595,.7237,2.7198;-.8954,2.3,2.9035;1.6236,-.6651,-2.361;2.0898,-.954,-3.1509;2.2823,-.387,-1.7024;-.7454,.164,-1.495;-1.416,.5355,-2.1127;.0182,-.1696,-2.0264;3.5432,.5912,.3407; 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 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:-2.5925,1.2332,-3.1681;-2.5198,2.0859,-3.6103;-3.3873,.8123,-3.513;1.4145,1.3162,.1193;-1.1423,-1.2363,-.4046;.7223,-1.9084,.9437;-1.0602,-.96,2.8926;-1.3404,-1.3789,2.0546;.4952,1.7392,.095;.0864,1.7329,1.0435;-1.5868,-1.3424,3.6025;-.0772,1.1828,-.5482;-1.107,-1.9192,.2992;-1.4985,-2.7208,-.0646;2.6573,.3194,.0751;2.3617,-.4281,.67;1.4787,-1.5653,1.4516;1.1194,-1.41,2.3354;-.4401,1.6063,2.4169;-.7595,.7237,2.7198;-.8954,2.3,2.9035;1.6236,-.6651,-2.361;2.0898,-.954,-3.1509;2.2823,-.387,-1.7024;-.7454,.164,-1.495;-1.416,.5355,-2.1127;.0182,-.1696,-2.0264;3.5432,.5912,.3407; 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/ CONF110 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 45 609.7203831598 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) -0.0249655890 0.000000 0.963292 0.000000 0.963175 1.543979 0.000000 5.183619 5.475522 6.041872 0.000000 3.979744 4.817793 4.347263 3.650630 0.000000 6.145295 6.870591 6.644781 3.399539 2.397187 0.000000 6.625005 7.327813 7.041923 4.358516 3.309847 2.806259 0.000000 5.972276 6.744492 6.323763 4.312633 2.471354 2.401922 0.977889 0.000000 4.520787 4.789562 5.380504 1.012255 3.432828 3.751866 4.187034 4.114835 0.000000 5.016327 5.345559 5.803028 1.670814 3.524609 3.697744 3.462036 3.569541 1.032823 0.000000 7.313415 8.040450 7.649489 5.311228 4.033099 3.566746 0.963075 1.567773 5.112076 4.336573 0.000000 3.632282 4.019815 4.459161 1.639623 2.647142 3.524279 4.171001 3.864327 1.025054 1.691946 5.087640 0.000000 4.915983 5.772493 5.214794 4.105871 0.981337 1.939535 2.765499 1.851429 3.999018 3.913544 3.387386 3.376572 0.000000 5.144240 6.059719 5.286049 4.981692 1.564084 2.570755 3.469549 2.513314 4.887918 4.855453 3.918560 4.182433 0.963471 0.000000 6.238072 6.595835 7.046536 1.593721 4.133662 3.075979 4.836800 4.773264 2.586630 3.089478 5.763371 2.934453 4.385344 5.151043 0.000000 6.483458 6.962089 7.217112 2.059893 3.753153 2.225717 4.114918 4.065335 2.917482 3.160153 5.002679 3.166577 3.793776 4.549462 1.000006 0.000000 6.763694 7.412291 7.346930 3.175246 3.228507 0.973516 2.981402 2.888849 3.704989 3.603190 3.751456 3.737890 2.852852 3.535202 2.614554 1.638252 0.000000 7.145131 7.798496 7.710516 3.525661 3.557113 1.530620 2.294261 2.475948 3.914847 3.551594 2.988972 4.058241 3.059723 3.785696 3.234901 2.298036 0.966566 0.000000 5.996985 6.393951 6.669282 2.966969 4.066242 3.984293 2.682641 3.138975 2.506717 1.476333 3.378672 3.017069 4.166310 5.099190 4.090699 3.878279 3.830483 3.396591 0.000000 6.187596 6.710033 6.764631 3.440933 3.708117 3.504045 1.719063 2.280559 3.081358 2.131665 2.394283 3.369853 3.600657 4.490393 4.339591 3.907769 3.443461 2.868960 0.986233 0.000000 6.393921 6.716740 7.042279 3.749058 4.848723 4.916145 3.264180 3.801727 3.183689 2.178359 3.772791 3.719091 4.962716 5.863610 4.954176 4.800028 4.762863 4.259862 0.961924 1.592761 0.000000 4.693696 5.128040 5.349643 3.181389 3.435673 3.644044 5.906802 5.365871 3.617447 4.438914 6.806530 3.097400 4.013186 4.387158 2.823563 3.128542 3.920084 4.781717 5.678613 5.781217 6.546172 0.000000 5.168033 5.540824 5.766233 4.037835 4.250687 4.421166 6.815200 6.248563 4.509106 5.368986 7.699158 4.004513 4.801527 5.052062 3.514389 3.866471 4.682953 5.590056 6.629952 6.737839 7.493734 0.961648 0.000000 5.342011 5.728482 6.071281 2.640497 3.759435 3.427818 5.710909 5.312516 3.308280 4.105524 6.635099 3.059968 4.223905 4.735387 1.949114 2.374018 3.461449 4.324592 5.324751 5.481019 6.207376 0.972140 1.567444 0.000000 2.711930 3.364105 3.387090 2.932314 1.818567 3.520785 4.540205 3.915902 2.558920 3.097897 5.381572 1.543032 2.773006 3.306877 3.750628 3.832956 4.076623 4.541603 4.180425 4.251762 4.891979 2.655088 3.468487 3.084364 0.000000 1.727645 2.421753 2.433770 3.688228 2.476261 4.459469 5.236097 4.586685 3.158361 3.694909 6.018252 2.158527 3.455243 3.847811 4.628694 4.789906 5.049435 5.477109 4.755629 4.880492 5.342896 3.277578 3.948101 3.833645 0.984591 0.000000 3.176037 3.746673 3.843351 2.959936 2.261622 3.512954 5.097535 4.468043 2.893301 3.612246 5.969626 2.005822 3.120250 3.557848 3.408830 3.581810 4.022115 4.666516 4.806957 4.891754 5.589064 1.713111 2.484213 2.297449 0.988330 1.600523 0.000000 7.097226 7.389504 7.932896 2.259602 5.084181 3.816890 5.487155 5.537840 3.266249 3.707606 6.379228 3.774505 5.284660 6.045855 0.963966 1.594729 3.185353 3.722600 4.605145 4.918360 5.402633 3.544375 4.085543 2.592479 4.684422 5.533161 4.313638 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:-3.9391,-1.7126,.1742;-4.5138,-1.6428,.944;-4.3845,-2.2971,-.4485;.1892,1.087,1.5846;-.443,-.7845,-1.4854;1.4545,.6794,-1.5443;2.6298,-1.7203,-.6869;1.8534,-1.6743,-1.2797;-.1614,.1627,1.8021;.6274,-.5015,1.8608;3.2408,-2.3685,-1.053;-.8018,-.1036,1.0474;.3715,-.8551,-2.0283;.0925,-.9959,-2.9397;.6788,2.4236,.8678;1.3175,2.0827,.1779;2.0596,1.1914,-.9792;2.7668,.5685,-.7644;1.8109,-1.3838,1.8455;2.1961,-1.6407,.9747;2.0069,-2.0618,2.4991;-1.6836,2.3152,-.6749;-2.2467,3.0316,-.9823;-.9484,2.7005,-.1689;-1.6576,-.3008,-.2214;-2.4922,-.8078,-.0955;-1.8901,.6268,-.471;1.1042,3.14,1.3525; 0.7761207 0.5480219 0.4716927 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.85D-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 -688.660381782019 -688.660381781998 0.000000000021 -688.660381782 2 6.864444486304e+02 -2.835280301556e+03 8.504800535733e+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. PT86.300S Tue Aug 1 12:43:08 2023 -19.31630 -19.27730 -19.27554 -19.27254 -19.27139 -19.27119 -19.26817 -19.25845 -19.25198 -1.22307 -1.16981 -1.16695 -1.16681 -1.16103 -1.15424 -1.14862 -1.14162 -1.13785 -0.72836 -0.71872 -0.69635 -0.69418 -0.69068 -0.68511 -0.68429 -0.68007 -0.67178 -0.65879 -0.59176 -0.57489 -0.56136 -0.55460 -0.53750 -0.53060 -0.52542 -0.51899 -0.50822 -0.48098 -0.47725 -0.47344 -0.46814 -0.46668 -0.46146 -0.45236 -0.44799 -0.13034 -0.10453 -0.09626 -0.08567 -0.06945 -0.06384 -0.04200 -0.03449 -0.02310 -0.01713 -0.01104 -0.00253 0.00410 0.00890 0.01132 0.01609 0.02401 0.02626 0.03508 0.04712 0.05065 0.05648 0.06341 0.07224 0.07975 0.08244 0.09138 0.09274 0.10271 0.10655 0.11274 0.11557 0.12000 0.12119 0.12745 0.13324 0.13800 0.14425 0.15004 0.15264 0.15887 0.16383 0.17230 0.17420 0.18241 0.20227 0.21891 0.23419 0.25641 0.26399 0.27615 0.29386 0.31940 0.32484 0.36209 0.36632 0.38188 0.38374 0.39621 0.40217 0.40703 0.41824 0.43401 0.43492 0.44254 0.45924 0.46277 0.47551 0.48545 0.49132 0.50233 0.51470 0.51791 0.54983 0.77853 0.78088 0.78961 0.81536 0.81976 0.83036 0.83771 0.84071 0.84882 0.86800 0.87579 0.88047 0.89762 0.90424 0.90805 0.90968 0.91198 0.92423 0.92640 0.93999 0.95489 0.96166 0.96437 0.97613 0.98027 1.00609 1.02877 1.07346 1.10130 1.10841 1.11850 1.13128 1.14157 1.16618 1.17561 1.17821 1.19251 1.20914 1.21352 1.22096 1.23736 1.24117 1.25210 1.28045 1.30974 1.31528 1.33037 1.33821 1.35323 1.36326 1.36835 1.39757 1.41298 1.41752 1.43541 1.45511 1.46059 1.46267 1.47815 1.48182 1.51342 1.53561 1.54411 1.57184 1.58169 1.61926 1.63197 1.64255 1.66641 1.71281 1.74010 1.76680 1.78773 1.84351 1.89307 1.89675 1.89921 1.91141 1.91743 1.94371 1.95507 2.00942 2.08071 2.09103 2.11085 2.12215 2.15163 2.16416 2.18500 2.21728 2.22285 2.23678 2.25674 2.28718 2.33289 2.34530 2.35212 2.38486 2.40302 2.41599 2.43668 2.49355 2.51973 2.54889 2.59156 2.60833 2.61734 2.63808 2.65536 2.68237 2.69490 2.72114 2.93143 2.93778 2.95503 2.96293 2.97152 2.98352 2.99611 3.00008 3.00121 3.01194 3.01617 3.01868 3.03709 3.04655 3.05482 3.06209 3.12521 3.14748 3.15649 3.16780 3.17118 3.18362 3.19164 3.21382 3.23337 3.25049 3.47514 3.55006 3.55447 3.56652 3.57136 3.58705 3.60701 3.61401 3.63041 3.70455 3.71321 3.72489 3.75712 3.76444 3.76713 3.78508 3.79472 3.81430 3.81948 4.79244 4.80830 4.82984 4.85092 4.86417 4.87364 4.88397 4.91613 4.97530 5.20060 5.23449 5.23847 5.24691 5.26550 5.29420 5.33382 5.35863 5.48230 5.51007 5.51292 5.52865 5.53518 5.53793 5.54423 5.55948 5.59583 5.67941 49.72112 49.72320 49.75181 49.75365 49.76533 49.77872 49.78846 49.81146 49.82746 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 -0.628306 0.308385 0.310859 0.411280 0.381151 0.328329 -0.694097 0.368896 -0.557377 0.501772 0.335506 0.431420 -0.710537 0.322792 -0.746668 0.420413 -0.580497 0.305547 -0.711597 0.418539 0.333844 -0.679280 0.347179 0.350031 -0.891945 0.550090 0.428328 0.345944 1.00000 -2.4099 -2.3482 0.0457 3.3651 -14.2010 -26.5546 -41.4441 -0.9183 3.3848 4.2672 13.1989 0.8453 -14.0442 -0.9183 3.3848 4.2672 -110.8570 26.2307 -13.0260 -8.8923 -81.8367 4.6314 5.9439 -26.5171 11.2836 13.8456 -678.7127 -612.8412 -456.0374 177.4518 -67.8093 -54.6794 29.9506 34.2880 7.2343 -110.2478 -275.1576 -165.1438 4.1636 69.0757 -30.1437 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-173 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF110 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6603818 RMSD=9.098e-09 Dipole=-1.1156002,0.3539448,-0.6188548 Quadrupole=1.9467136,-11.2969744,9.3502608,0.8055128,2.2168447,-2.1771801 PG=C01 [X(H19O9)] 0 -2.5925300671 1.2332235535 -3.1680764589 0 -2.5198174116 2.0858934542 -3.6103418101 0 -3.3872675029 0.812346301 -3.5129824506 0 1.4145095883 1.3162161576 0.1192713607 0 -1.1423041433 -1.2362992012 -0.4046244349 0 0.7223225851 -1.9083869153 0.9436974961 0 -1.0601550342 -0.9599857863 2.8926456614 0 -1.3403663297 -1.3789238493 2.0546480984 0 0.495168298 1.7391614331 0.0949983056 0 0.0864106447 1.7329005389 1.0434714121 0 -1.5868171936 -1.3424129648 3.6024983321 0 -0.0771616366 1.1828373588 -0.5481800495 0 -1.1069843563 -1.9191897031 0.2992467396 0 -1.4985205983 -2.7208266463 -0.0645569788 0 2.6572612615 0.319438914 0.0751067116 0 2.3617319164 -0.4281102506 0.6699557552 0 1.4786797773 -1.5652834161 1.451573456 0 1.1194222354 -1.4099880942 2.3353536036 0 -0.4401359675 1.6062945718 2.4168897926 0 -0.7595104908 0.723732363 2.7197752661 0 -0.8954018415 2.3000157956 2.9034912785 0 1.6235908565 -0.6651298382 -2.3610085098 0 2.089805042 -0.9540147938 -3.1509180604 0 2.2822848659 -0.386956279 -1.702375339 0 -0.7453770247 0.1639902535 -1.494956708 0 -1.4160198755 0.5355463767 -2.1126967909 0 0.0182156519 -0.1695763798 -2.0264229219 0 3.5431532605 0.5912146536 0.3407448431 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:-2.5925,1.2332,-3.1681;-2.5198,2.0859,-3.6103;-3.3873,.8123,-3.513;1.4145,1.3162,.1193;-1.1423,-1.2363,-.4046;.7223,-1.9084,.9437;-1.0602,-.96,2.8926;-1.3404,-1.3789,2.0546;.4952,1.7392,.095;.0864,1.7329,1.0435;-1.5868,-1.3424,3.6025;-.0772,1.1828,-.5482;-1.107,-1.9192,.2992;-1.4985,-2.7208,-.0646;2.6573,.3194,.0751;2.3617,-.4281,.67;1.4787,-1.5653,1.4516;1.1194,-1.41,2.3354;-.4401,1.6063,2.4169;-.7595,.7237,2.7198;-.8954,2.3,2.9035;1.6236,-.6651,-2.361;2.0898,-.954,-3.1509;2.2823,-.387,-1.7024;-.7454,.164,-1.495;-1.416,.5355,-2.1127;.0182,-.1696,-2.0264;3.5432,.5912,.3407; 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/ CONF110 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 45 609.7203831598 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) -0.0249655890 0.000000 0.963292 0.000000 0.963175 1.543979 0.000000 5.183619 5.475522 6.041872 0.000000 3.979744 4.817793 4.347263 3.650630 0.000000 6.145295 6.870591 6.644781 3.399539 2.397187 0.000000 6.625005 7.327813 7.041923 4.358516 3.309847 2.806259 0.000000 5.972276 6.744492 6.323763 4.312633 2.471354 2.401922 0.977889 0.000000 4.520787 4.789562 5.380504 1.012255 3.432828 3.751866 4.187034 4.114835 0.000000 5.016327 5.345559 5.803028 1.670814 3.524609 3.697744 3.462036 3.569541 1.032823 0.000000 7.313415 8.040450 7.649489 5.311228 4.033099 3.566746 0.963075 1.567773 5.112076 4.336573 0.000000 3.632282 4.019815 4.459161 1.639623 2.647142 3.524279 4.171001 3.864327 1.025054 1.691946 5.087640 0.000000 4.915983 5.772493 5.214794 4.105871 0.981337 1.939535 2.765499 1.851429 3.999018 3.913544 3.387386 3.376572 0.000000 5.144240 6.059719 5.286049 4.981692 1.564084 2.570755 3.469549 2.513314 4.887918 4.855453 3.918560 4.182433 0.963471 0.000000 6.238072 6.595835 7.046536 1.593721 4.133662 3.075979 4.836800 4.773264 2.586630 3.089478 5.763371 2.934453 4.385344 5.151043 0.000000 6.483458 6.962089 7.217112 2.059893 3.753153 2.225717 4.114918 4.065335 2.917482 3.160153 5.002679 3.166577 3.793776 4.549462 1.000006 0.000000 6.763694 7.412291 7.346930 3.175246 3.228507 0.973516 2.981402 2.888849 3.704989 3.603190 3.751456 3.737890 2.852852 3.535202 2.614554 1.638252 0.000000 7.145131 7.798496 7.710516 3.525661 3.557113 1.530620 2.294261 2.475948 3.914847 3.551594 2.988972 4.058241 3.059723 3.785696 3.234901 2.298036 0.966566 0.000000 5.996985 6.393951 6.669282 2.966969 4.066242 3.984293 2.682641 3.138975 2.506717 1.476333 3.378672 3.017069 4.166310 5.099190 4.090699 3.878279 3.830483 3.396591 0.000000 6.187596 6.710033 6.764631 3.440933 3.708117 3.504045 1.719063 2.280559 3.081358 2.131665 2.394283 3.369853 3.600657 4.490393 4.339591 3.907769 3.443461 2.868960 0.986233 0.000000 6.393921 6.716740 7.042279 3.749058 4.848723 4.916145 3.264180 3.801727 3.183689 2.178359 3.772791 3.719091 4.962716 5.863610 4.954176 4.800028 4.762863 4.259862 0.961924 1.592761 0.000000 4.693696 5.128040 5.349643 3.181389 3.435673 3.644044 5.906802 5.365871 3.617447 4.438914 6.806530 3.097400 4.013186 4.387158 2.823563 3.128542 3.920084 4.781717 5.678613 5.781217 6.546172 0.000000 5.168033 5.540824 5.766233 4.037835 4.250687 4.421166 6.815200 6.248563 4.509106 5.368986 7.699158 4.004513 4.801527 5.052062 3.514389 3.866471 4.682953 5.590056 6.629952 6.737839 7.493734 0.961648 0.000000 5.342011 5.728482 6.071281 2.640497 3.759435 3.427818 5.710909 5.312516 3.308280 4.105524 6.635099 3.059968 4.223905 4.735387 1.949114 2.374018 3.461449 4.324592 5.324751 5.481019 6.207376 0.972140 1.567444 0.000000 2.711930 3.364105 3.387090 2.932314 1.818567 3.520785 4.540205 3.915902 2.558920 3.097897 5.381572 1.543032 2.773006 3.306877 3.750628 3.832956 4.076623 4.541603 4.180425 4.251762 4.891979 2.655088 3.468487 3.084364 0.000000 1.727645 2.421753 2.433770 3.688228 2.476261 4.459469 5.236097 4.586685 3.158361 3.694909 6.018252 2.158527 3.455243 3.847811 4.628694 4.789906 5.049435 5.477109 4.755629 4.880492 5.342896 3.277578 3.948101 3.833645 0.984591 0.000000 3.176037 3.746673 3.843351 2.959936 2.261622 3.512954 5.097535 4.468043 2.893301 3.612246 5.969626 2.005822 3.120250 3.557848 3.408830 3.581810 4.022115 4.666516 4.806957 4.891754 5.589064 1.713111 2.484213 2.297449 0.988330 1.600523 0.000000 7.097226 7.389504 7.932896 2.259602 5.084181 3.816890 5.487155 5.537840 3.266249 3.707606 6.379228 3.774505 5.284660 6.045855 0.963966 1.594729 3.185353 3.722600 4.605145 4.918360 5.402633 3.544375 4.085543 2.592479 4.684422 5.533161 4.313638 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:-3.9391,-1.7126,.1742;-4.5138,-1.6428,.944;-4.3845,-2.2971,-.4485;.1892,1.087,1.5846;-.443,-.7845,-1.4854;1.4545,.6794,-1.5443;2.6298,-1.7203,-.6869;1.8534,-1.6743,-1.2797;-.1614,.1627,1.8021;.6274,-.5015,1.8608;3.2408,-2.3685,-1.053;-.8018,-.1036,1.0474;.3715,-.8551,-2.0283;.0925,-.9959,-2.9397;.6788,2.4236,.8678;1.3175,2.0827,.1779;2.0596,1.1914,-.9792;2.7668,.5685,-.7644;1.8109,-1.3838,1.8455;2.1961,-1.6407,.9747;2.0069,-2.0618,2.4991;-1.6836,2.3152,-.6749;-2.2467,3.0316,-.9823;-.9484,2.7005,-.1689;-1.6576,-.3008,-.2214;-2.4922,-.8078,-.0955;-1.8901,.6268,-.471;1.1042,3.14,1.3525; 0.7761207 0.5480219 0.4716927 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.85D-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 -688.660381782019 -688.660381782007 0.000000000013 -688.660381782 2 6.864444486304e+02 -2.835280301556e+03 8.504800535733e+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. PT1401.600S Tue Aug 1 12:46:27 2023 -19.31630 -19.27730 -19.27554 -19.27254 -19.27139 -19.27119 -19.26817 -19.25845 -19.25198 -1.22307 -1.16981 -1.16695 -1.16681 -1.16103 -1.15424 -1.14862 -1.14162 -1.13785 -0.72836 -0.71872 -0.69635 -0.69418 -0.69068 -0.68511 -0.68429 -0.68007 -0.67178 -0.65879 -0.59176 -0.57489 -0.56136 -0.55460 -0.53750 -0.53060 -0.52542 -0.51899 -0.50822 -0.48098 -0.47725 -0.47344 -0.46814 -0.46668 -0.46146 -0.45236 -0.44799 -0.13034 -0.10453 -0.09626 -0.08567 -0.06945 -0.06384 -0.04200 -0.03449 -0.02310 -0.01713 -0.01104 -0.00253 0.00410 0.00890 0.01132 0.01609 0.02401 0.02626 0.03508 0.04712 0.05065 0.05648 0.06341 0.07224 0.07975 0.08244 0.09138 0.09274 0.10271 0.10655 0.11274 0.11557 0.12000 0.12119 0.12745 0.13324 0.13800 0.14425 0.15004 0.15264 0.15887 0.16383 0.17230 0.17420 0.18241 0.20227 0.21891 0.23419 0.25641 0.26399 0.27615 0.29386 0.31940 0.32484 0.36209 0.36632 0.38188 0.38374 0.39621 0.40217 0.40703 0.41824 0.43401 0.43492 0.44254 0.45924 0.46277 0.47551 0.48545 0.49132 0.50233 0.51470 0.51791 0.54983 0.77853 0.78088 0.78961 0.81536 0.81976 0.83036 0.83771 0.84071 0.84882 0.86800 0.87579 0.88047 0.89762 0.90424 0.90805 0.90968 0.91198 0.92423 0.92640 0.93999 0.95489 0.96166 0.96437 0.97613 0.98027 1.00609 1.02877 1.07346 1.10130 1.10841 1.11850 1.13128 1.14157 1.16618 1.17561 1.17821 1.19251 1.20914 1.21352 1.22096 1.23736 1.24117 1.25210 1.28045 1.30974 1.31528 1.33037 1.33821 1.35323 1.36326 1.36835 1.39757 1.41298 1.41752 1.43541 1.45511 1.46059 1.46267 1.47815 1.48182 1.51342 1.53561 1.54411 1.57184 1.58169 1.61926 1.63197 1.64255 1.66641 1.71281 1.74010 1.76680 1.78773 1.84351 1.89307 1.89675 1.89921 1.91141 1.91743 1.94371 1.95507 2.00942 2.08071 2.09103 2.11085 2.12215 2.15163 2.16416 2.18500 2.21728 2.22285 2.23678 2.25674 2.28718 2.33289 2.34530 2.35212 2.38486 2.40302 2.41599 2.43668 2.49355 2.51973 2.54889 2.59156 2.60833 2.61734 2.63808 2.65536 2.68237 2.69490 2.72114 2.93143 2.93778 2.95503 2.96293 2.97152 2.98352 2.99611 3.00008 3.00121 3.01194 3.01617 3.01868 3.03709 3.04655 3.05482 3.06209 3.12521 3.14748 3.15649 3.16780 3.17118 3.18362 3.19164 3.21382 3.23337 3.25049 3.47514 3.55006 3.55447 3.56652 3.57136 3.58705 3.60701 3.61401 3.63041 3.70455 3.71321 3.72489 3.75712 3.76444 3.76713 3.78508 3.79472 3.81430 3.81948 4.79244 4.80830 4.82984 4.85092 4.86417 4.87364 4.88397 4.91613 4.97530 5.20060 5.23449 5.23847 5.24691 5.26550 5.29420 5.33382 5.35863 5.48230 5.51007 5.51292 5.52865 5.53518 5.53793 5.54423 5.55948 5.59583 5.67941 49.72112 49.72320 49.75181 49.75365 49.76533 49.77872 49.78846 49.81146 49.82746 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 -0.628306 0.308385 0.310859 0.411280 0.381151 0.328329 -0.694097 0.368896 -0.557377 0.501772 0.335506 0.431420 -0.710537 0.322792 -0.746668 0.420413 -0.580497 0.305547 -0.711597 0.418539 0.333844 -0.679280 0.347179 0.350031 -0.891945 0.550090 0.428328 0.345944 1.00000 -2.4099 -2.3482 0.0457 3.3651 -14.2010 -26.5546 -41.4441 -0.9183 3.3848 4.2672 13.1989 0.8453 -14.0442 -0.9183 3.3848 4.2672 -110.8570 26.2307 -13.0260 -8.8923 -81.8367 4.6314 5.9439 -26.5171 11.2836 13.8456 -678.7127 -612.8412 -456.0374 177.4518 -67.8093 -54.6794 29.9506 34.2880 7.2343 -110.2478 -275.1576 -165.1438 4.1636 69.0757 -30.1437 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-173 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF110 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6603818 RMSD=9.098e-09 Dipole=-1.1156002,0.3539448,-0.6188548 Quadrupole=1.9467136,-11.2969744,9.3502608,0.8055128,2.2168447,-2.1771801 PG=C01 [X(H19O9)] 0 -2.5925300671 1.2332235535 -3.1680764589 0 -2.5198174116 2.0858934542 -3.6103418101 0 -3.3872675029 0.812346301 -3.5129824506 0 1.4145095883 1.3162161576 0.1192713607 0 -1.1423041433 -1.2362992012 -0.4046244349 0 0.7223225851 -1.9083869153 0.9436974961 0 -1.0601550342 -0.9599857863 2.8926456614 0 -1.3403663297 -1.3789238493 2.0546480984 0 0.495168298 1.7391614331 0.0949983056 0 0.0864106447 1.7329005389 1.0434714121 0 -1.5868171936 -1.3424129648 3.6024983321 0 -0.0771616366 1.1828373588 -0.5481800495 0 -1.1069843563 -1.9191897031 0.2992467396 0 -1.4985205983 -2.7208266463 -0.0645569788 0 2.6572612615 0.319438914 0.0751067116 0 2.3617319164 -0.4281102506 0.6699557552 0 1.4786797773 -1.5652834161 1.451573456 0 1.1194222354 -1.4099880942 2.3353536036 0 -0.4401359675 1.6062945718 2.4168897926 0 -0.7595104908 0.723732363 2.7197752661 0 -0.8954018415 2.3000157956 2.9034912785 0 1.6235908565 -0.6651298382 -2.3610085098 0 2.089805042 -0.9540147938 -3.1509180604 0 2.2822848659 -0.386956279 -1.702375339 0 -0.7453770247 0.1639902535 -1.494956708 0 -1.4160198755 0.5355463767 -2.1126967909 0 0.0182156519 -0.1695763798 -2.0264229219 0 3.5431532605 0.5912146536 0.3407448431 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5925,1.2332,-3.1681;-2.5198,2.0859,-3.6103;-3.3873,.8123,-3.513;1.4145,1.3162,.1193;-1.1423,-1.2363,-.4046;.7223,-1.9084,.9437;-1.0602,-.96,2.8926;-1.3404,-1.3789,2.0546;.4952,1.7392,.095;.0864,1.7329,1.0435;-1.5868,-1.3424,3.6025;-.0772,1.1828,-.5482;-1.107,-1.9192,.2992;-1.4985,-2.7208,-.0646;2.6573,.3194,.0751;2.3617,-.4281,.67;1.4787,-1.5653,1.4516;1.1194,-1.41,2.3354;-.4401,1.6063,2.4169;-.7595,.7237,2.7198;-.8954,2.3,2.9035;1.6236,-.6651,-2.361;2.0898,-.954,-3.1509;2.2823,-.387,-1.7024;-.7454,.164,-1.495;-1.416,.5355,-2.1127;.0182,-.1696,-2.0264;3.5432,.5912,.3407; 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/ CONF110 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 45 609.7203831598 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) -0.0249655890 0.000000 0.963292 0.000000 0.963175 1.543979 0.000000 5.183619 5.475522 6.041872 0.000000 3.979744 4.817793 4.347263 3.650630 0.000000 6.145295 6.870591 6.644781 3.399539 2.397187 0.000000 6.625005 7.327813 7.041923 4.358516 3.309847 2.806259 0.000000 5.972276 6.744492 6.323763 4.312633 2.471354 2.401922 0.977889 0.000000 4.520787 4.789562 5.380504 1.012255 3.432828 3.751866 4.187034 4.114835 0.000000 5.016327 5.345559 5.803028 1.670814 3.524609 3.697744 3.462036 3.569541 1.032823 0.000000 7.313415 8.040450 7.649489 5.311228 4.033099 3.566746 0.963075 1.567773 5.112076 4.336573 0.000000 3.632282 4.019815 4.459161 1.639623 2.647142 3.524279 4.171001 3.864327 1.025054 1.691946 5.087640 0.000000 4.915983 5.772493 5.214794 4.105871 0.981337 1.939535 2.765499 1.851429 3.999018 3.913544 3.387386 3.376572 0.000000 5.144240 6.059719 5.286049 4.981692 1.564084 2.570755 3.469549 2.513314 4.887918 4.855453 3.918560 4.182433 0.963471 0.000000 6.238072 6.595835 7.046536 1.593721 4.133662 3.075979 4.836800 4.773264 2.586630 3.089478 5.763371 2.934453 4.385344 5.151043 0.000000 6.483458 6.962089 7.217112 2.059893 3.753153 2.225717 4.114918 4.065335 2.917482 3.160153 5.002679 3.166577 3.793776 4.549462 1.000006 0.000000 6.763694 7.412291 7.346930 3.175246 3.228507 0.973516 2.981402 2.888849 3.704989 3.603190 3.751456 3.737890 2.852852 3.535202 2.614554 1.638252 0.000000 7.145131 7.798496 7.710516 3.525661 3.557113 1.530620 2.294261 2.475948 3.914847 3.551594 2.988972 4.058241 3.059723 3.785696 3.234901 2.298036 0.966566 0.000000 5.996985 6.393951 6.669282 2.966969 4.066242 3.984293 2.682641 3.138975 2.506717 1.476333 3.378672 3.017069 4.166310 5.099190 4.090699 3.878279 3.830483 3.396591 0.000000 6.187596 6.710033 6.764631 3.440933 3.708117 3.504045 1.719063 2.280559 3.081358 2.131665 2.394283 3.369853 3.600657 4.490393 4.339591 3.907769 3.443461 2.868960 0.986233 0.000000 6.393921 6.716740 7.042279 3.749058 4.848723 4.916145 3.264180 3.801727 3.183689 2.178359 3.772791 3.719091 4.962716 5.863610 4.954176 4.800028 4.762863 4.259862 0.961924 1.592761 0.000000 4.693696 5.128040 5.349643 3.181389 3.435673 3.644044 5.906802 5.365871 3.617447 4.438914 6.806530 3.097400 4.013186 4.387158 2.823563 3.128542 3.920084 4.781717 5.678613 5.781217 6.546172 0.000000 5.168033 5.540824 5.766233 4.037835 4.250687 4.421166 6.815200 6.248563 4.509106 5.368986 7.699158 4.004513 4.801527 5.052062 3.514389 3.866471 4.682953 5.590056 6.629952 6.737839 7.493734 0.961648 0.000000 5.342011 5.728482 6.071281 2.640497 3.759435 3.427818 5.710909 5.312516 3.308280 4.105524 6.635099 3.059968 4.223905 4.735387 1.949114 2.374018 3.461449 4.324592 5.324751 5.481019 6.207376 0.972140 1.567444 0.000000 2.711930 3.364105 3.387090 2.932314 1.818567 3.520785 4.540205 3.915902 2.558920 3.097897 5.381572 1.543032 2.773006 3.306877 3.750628 3.832956 4.076623 4.541603 4.180425 4.251762 4.891979 2.655088 3.468487 3.084364 0.000000 1.727645 2.421753 2.433770 3.688228 2.476261 4.459469 5.236097 4.586685 3.158361 3.694909 6.018252 2.158527 3.455243 3.847811 4.628694 4.789906 5.049435 5.477109 4.755629 4.880492 5.342896 3.277578 3.948101 3.833645 0.984591 0.000000 3.176037 3.746673 3.843351 2.959936 2.261622 3.512954 5.097535 4.468043 2.893301 3.612246 5.969626 2.005822 3.120250 3.557848 3.408830 3.581810 4.022115 4.666516 4.806957 4.891754 5.589064 1.713111 2.484213 2.297449 0.988330 1.600523 0.000000 7.097226 7.389504 7.932896 2.259602 5.084181 3.816890 5.487155 5.537840 3.266249 3.707606 6.379228 3.774505 5.284660 6.045855 0.963966 1.594729 3.185353 3.722600 4.605145 4.918360 5.402633 3.544375 4.085543 2.592479 4.684422 5.533161 4.313638 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:-3.9391,-1.7126,.1742;-4.5138,-1.6428,.944;-4.3845,-2.2971,-.4485;.1892,1.087,1.5846;-.443,-.7845,-1.4854;1.4545,.6794,-1.5443;2.6298,-1.7203,-.6869;1.8534,-1.6743,-1.2797;-.1614,.1627,1.8021;.6274,-.5015,1.8608;3.2408,-2.3685,-1.053;-.8018,-.1036,1.0474;.3715,-.8551,-2.0283;.0925,-.9959,-2.9397;.6788,2.4236,.8678;1.3175,2.0827,.1779;2.0596,1.1914,-.9792;2.7668,.5685,-.7644;1.8109,-1.3838,1.8455;2.1961,-1.6407,.9747;2.0069,-2.0618,2.4991;-1.6836,2.3152,-.6749;-2.2467,3.0316,-.9823;-.9484,2.7005,-.1689;-1.6576,-.3008,-.2214;-2.4922,-.8078,-.0955;-1.8901,.6268,-.471;1.1042,3.14,1.3525; 0.7761207 0.5480219 0.4716927 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= 1.10D-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 -688.668266298566 -688.686203494058 -0.017937195492 -688.686281478324 -0.000077984266 -688.686317008265 -0.000035529941 -688.686327036442 -0.000010028176 -688.686327198924 -0.000000162482 -688.686327246033 -0.000000047110 -688.686327247575 -0.000000001541 -688.686327247667 -0.000000000093 -688.686327248 9 6.863782098026e+02 -2.835297109531e+03 8.505371549105e+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. PT1189.100S Tue Aug 1 12:48:56 2023 -19.31632 -19.27690 -19.27504 -19.27246 -19.27146 -19.27064 -19.26739 -19.25851 -19.25254 -1.22218 -1.16888 -1.16583 -1.16567 -1.15981 -1.15330 -1.14715 -1.14077 -1.13716 -0.72740 -0.71781 -0.69541 -0.69302 -0.68971 -0.68357 -0.68294 -0.67866 -0.67085 -0.65823 -0.59182 -0.57480 -0.56134 -0.55431 -0.53775 -0.53054 -0.52571 -0.51934 -0.50865 -0.48129 -0.47742 -0.47396 -0.46819 -0.46735 -0.46157 -0.45338 -0.44920 -0.13131 -0.10509 -0.09745 -0.08695 -0.07057 -0.06492 -0.04332 -0.03590 -0.02434 -0.01775 -0.01165 -0.00321 0.00329 0.00829 0.01044 0.01476 0.02255 0.02495 0.03348 0.04551 0.04834 0.05397 0.06079 0.07004 0.07717 0.08051 0.08751 0.08919 0.09848 0.10363 0.10911 0.11005 0.11658 0.11827 0.12455 0.13096 0.13461 0.14030 0.14654 0.14849 0.15394 0.16039 0.16627 0.16933 0.17908 0.19611 0.20705 0.22674 0.24587 0.25153 0.26502 0.27493 0.30234 0.31185 0.33741 0.34421 0.35409 0.35728 0.37087 0.37640 0.38085 0.38619 0.39051 0.39718 0.40283 0.40790 0.42519 0.43128 0.43282 0.44043 0.44984 0.46228 0.46804 0.46977 0.47489 0.48670 0.50408 0.50691 0.52054 0.54074 0.54242 0.56066 0.57355 0.57802 0.59151 0.60508 0.61586 0.62021 0.62395 0.64370 0.64909 0.65506 0.66261 0.69307 0.69932 0.70320 0.71426 0.71626 0.71864 0.73437 0.73708 0.74821 0.75202 0.76190 0.77011 0.77648 0.78189 0.78988 0.79414 0.80261 0.80853 0.82011 0.83058 0.83445 0.85054 0.85933 0.86236 0.87159 0.87929 0.88504 0.89274 0.89830 0.90524 0.91255 0.91602 0.93716 0.94540 0.94911 0.95959 0.96520 0.97764 0.99567 1.00087 1.00260 1.01577 1.02460 1.02943 1.03184 1.03705 1.04140 1.04691 1.05945 1.06691 1.07316 1.07739 1.09720 1.10146 1.11291 1.12767 1.13608 1.13978 1.14648 1.16150 1.17022 1.17740 1.19325 1.20296 1.22246 1.22280 1.23640 1.24339 1.24987 1.25961 1.27662 1.28729 1.29756 1.31425 1.32411 1.34608 1.35825 1.36657 1.36962 1.38546 1.39315 1.40352 1.41461 1.42109 1.44785 1.45140 1.46035 1.47895 1.49339 1.49770 1.52368 1.52720 1.55724 1.56811 1.57085 1.57905 1.58588 1.61472 1.64363 1.64993 1.68262 1.69905 1.74300 1.76929 1.77620 1.79333 1.81640 1.86735 1.90786 1.94410 2.02827 2.03669 2.07545 2.08592 2.11090 2.11349 2.14450 2.17026 2.25847 2.55420 2.55815 2.56724 2.58252 2.61025 2.61963 2.62395 2.65924 2.67127 2.68128 2.70343 2.72510 2.74796 2.76262 2.78398 2.83238 2.84247 2.88052 2.90934 2.92347 2.93234 2.97595 2.98086 2.99655 3.04871 3.06906 3.08306 3.09421 3.10993 3.11454 3.12990 3.13762 3.14971 3.16245 3.16640 3.18905 3.20021 3.20261 3.21749 3.22705 3.23655 3.24358 3.25858 3.26332 3.27170 3.29846 3.30126 3.30264 3.31770 3.32512 3.33238 3.34011 3.35856 3.36205 3.37658 3.38546 3.39414 3.40565 3.41216 3.43287 3.43744 3.44957 3.46388 3.48847 3.56775 3.64340 3.66957 3.68742 3.72065 3.72690 3.75213 3.77643 3.79230 3.81990 3.84037 3.86358 3.86907 3.87119 3.88337 3.89278 3.92743 3.94850 3.95316 3.96587 3.97619 3.99226 3.99849 4.03311 4.05805 4.06688 4.09216 4.11140 4.13156 4.17770 4.20596 4.21570 4.23358 4.25635 4.27648 4.29848 4.31081 4.31386 4.44143 4.47770 4.49410 4.50538 4.51385 4.51701 4.55789 4.57415 4.62354 4.65321 4.66975 4.70011 4.70487 4.72606 4.73021 4.73886 4.75580 4.79016 4.79733 4.85020 4.90159 4.91060 4.96253 4.96643 4.97297 4.98433 5.00809 5.03146 5.04047 5.04263 5.06283 5.07049 5.08426 5.09352 5.09908 5.10683 5.11938 5.12171 5.12474 5.13843 5.14101 5.15244 5.16391 5.17678 5.18148 5.20823 5.22878 5.24377 5.26198 5.27503 5.28449 5.29984 5.30737 5.31235 5.32256 5.32363 5.32666 5.33332 5.34882 5.35502 5.37001 5.39513 5.40673 5.42226 5.42626 5.43804 5.44318 5.44441 5.45258 5.45764 5.46511 5.47584 5.50263 5.50585 5.51478 5.52591 5.53164 5.58051 5.60781 5.61323 5.63229 5.63744 5.64104 5.64689 5.66343 5.69496 5.70103 5.73083 5.74540 5.79995 6.56053 6.63332 6.77665 6.80166 6.82951 6.84525 6.85307 6.85719 6.86514 6.87907 6.88118 6.88501 6.89756 6.90594 6.91654 6.92939 6.96097 6.97811 7.01572 14.19137 14.20436 14.20754 14.21552 14.21721 14.22464 14.23606 14.23897 14.24301 14.24908 14.26259 14.27627 14.28284 14.28716 14.29304 14.29855 14.31480 14.31633 14.33087 14.34280 14.35065 14.35984 14.36833 14.37422 14.38019 14.41037 14.41577 14.53241 14.53625 14.55020 14.55118 14.56095 14.56504 14.57529 14.57859 14.69365 14.75221 14.87684 14.88442 14.91380 14.92451 14.93073 14.95563 14.96093 14.97388 49.84167 49.84545 49.86825 49.88652 49.89182 49.91248 49.92364 49.92762 49.95482 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 -0.504715 0.250060 0.251467 0.457205 0.404125 0.307830 -0.628343 0.362123 -0.696163 0.555850 0.286251 0.551324 -0.662582 0.269331 -0.738881 0.479761 -0.558750 0.266899 -0.662925 0.420617 0.258685 -0.591950 0.268452 0.325647 -0.919242 0.508557 0.444505 0.294863 1.00000 -2.2864 -2.2177 0.1186 3.1874 -14.5317 -26.9901 -41.0323 -0.7931 3.3400 4.0981 12.9863 0.5280 -13.5143 -0.7931 3.3400 4.0981 -105.7762 26.3201 -11.8203 -8.2703 -79.5146 4.4122 5.8393 -25.6870 11.0410 13.3017 -695.0286 -618.7038 -452.5690 169.7879 -66.2036 -52.0380 30.0202 34.1452 6.6359 -115.8012 -274.5057 -165.2811 3.4796 68.0790 -29.4290 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-173 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF110 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6863272 RMSD=7.682e-09 Dipole=-1.048599,0.3637863,-0.5836868 Quadrupole=1.7362258,-10.8851567,9.1489308,0.7857467,2.3130389,-2.0954342 PG=C01 [X(H19O9)] 0 -2.5925300671 1.2332235535 -3.1680764589 0 -2.5198174116 2.0858934542 -3.6103418101 0 -3.3872675029 0.812346301 -3.5129824506 0 1.4145095883 1.3162161576 0.1192713607 0 -1.1423041433 -1.2362992012 -0.4046244349 0 0.7223225851 -1.9083869153 0.9436974961 0 -1.0601550342 -0.9599857863 2.8926456614 0 -1.3403663297 -1.3789238493 2.0546480984 0 0.495168298 1.7391614331 0.0949983056 0 0.0864106447 1.7329005389 1.0434714121 0 -1.5868171936 -1.3424129648 3.6024983321 0 -0.0771616366 1.1828373588 -0.5481800495 0 -1.1069843563 -1.9191897031 0.2992467396 0 -1.4985205983 -2.7208266463 -0.0645569788 0 2.6572612615 0.319438914 0.0751067116 0 2.3617319164 -0.4281102506 0.6699557552 0 1.4786797773 -1.5652834161 1.451573456 0 1.1194222354 -1.4099880942 2.3353536036 0 -0.4401359675 1.6062945718 2.4168897926 0 -0.7595104908 0.723732363 2.7197752661 0 -0.8954018415 2.3000157956 2.9034912785 0 1.6235908565 -0.6651298382 -2.3610085098 0 2.089805042 -0.9540147938 -3.1509180604 0 2.2822848659 -0.386956279 -1.702375339 0 -0.7453770247 0.1639902535 -1.494956708 0 -1.4160198755 0.5355463767 -2.1126967909 0 0.0182156519 -0.1695763798 -2.0264229219 0 3.5431532605 0.5912146536 0.3407448431