Gaussian 16 GINC-CIBELES2-192 LAMSABHI Optimization basicity/ CONF64 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:-2.3173,-.3802,-.1502;-3.1666,-.6389,.2169;-2.1138,.536,.1831;2.1721,.6172,-.0424;.2673,.6552,3.4897;.6935,-4.4619,-.158;-1.453,1.9341,.7102;-.971,2.4146,.0307;1.6769,.0502,-.7372;1.0521,-.5805,-.2311;-.8267,1.7699,1.4309;1.113,.6763,-1.3533;.4508,.7276,2.5497;.3009,-.1493,2.1521;2.6599,1.4708,1.1023;2.0348,1.3404,1.8397;.356,-4.0017,.6133;.4463,-4.6052,1.3536;.076,-1.3444,.6823;-.8468,-1.1713,.3861;.2047,-2.3214,.6964;-1.7435,.0651,-2.8125;-2.466,.3557,-3.3732;-2.1298,-.2078,-1.9594;.2397,1.5601,-2.0975;-.5333,1.0458,-2.4745;.6633,2.0261,-2.824;3.5528,1.3753,1.4424; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228806/Gau-18148.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228806/" 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/ CONF64 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 9 9 10 11 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 8 11 10 12 19 13 25 14 16 19 16 28 18 21 20 21 23 24 26 26 27 0.9607 0.9961 1.7538 1.827 1.6337 1.0244 1.5089 0.9605 0.9596 0.9617 0.9688 1.022 1.0439 1.5396 1.9925 1.4483 0.9744 1.8409 1.9076 0.9755 0.9602 0.9593 1.6891 0.9845 0.9856 0.9596 0.9754 1.5939 1.0022 0.9614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 20 3 3 8 4 4 10 7 5 5 5 11 11 14 13 4 4 16 13 6 6 18 10 10 10 14 14 20 1 23 23 24 1 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 11 13 13 13 13 13 13 14 15 15 15 16 17 17 17 19 19 19 19 19 19 20 22 22 22 24 25 25 25 3 20 24 20 24 24 8 11 11 10 12 12 13 11 14 16 14 16 16 19 16 28 28 15 18 21 21 14 20 21 20 21 21 19 24 26 26 22 26 27 27 107.4803 120.1902 119.6398 98.1229 102.9202 105.0352 113.7189 110.8835 106.6354 107.5347 109.2343 109.3997 157.0417 117.8062 107.5863 124.5329 98.2243 99.2657 105.9374 153.6748 106.905 120.8663 108.3498 152.5521 106.5825 123.2394 126.6078 94.1043 109.1828 114.6785 103.4255 126.4909 107.5075 163.1733 107.3135 120.6131 106.6956 158.9255 110.1957 114.732 107.7168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 9 9 17 22 1 9 9 9 17 22 3 4 10 12 21 26 3 4 10 12 21 26 7 15 19 25 19 25 7 15 19 25 19 25 9 7 7 1 23 3 9 7 7 1 23 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 168.2381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.396 172.8049 175.4487 175.6771 171.1814 182.7904 176.2552 185.5487 176.5229 179.7221 173.0455 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 2 20 20 24 24 2 3 24 2 3 20 10 10 12 12 3 8 4 4 4 12 12 12 4 4 10 10 7 7 7 5 11 16 5 11 14 13 13 13 4 28 6 6 6 18 18 18 10 14 21 23 26 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 7 7 7 7 7 7 20 20 20 24 24 24 15 15 15 15 11 11 19 19 19 19 19 19 25 25 25 25 13 13 13 14 14 14 16 16 16 19 19 19 16 16 19 19 19 19 19 19 20 20 20 24 24 25 25 25 25 8 11 8 11 8 11 19 19 19 22 22 22 16 28 16 28 13 13 14 20 21 14 20 21 26 27 26 27 5 14 16 19 19 19 15 15 15 10 20 21 13 13 10 14 20 10 14 20 1 1 1 1 1 12 27 12 27 -145.1622 97.7191 90.8165 -26.3022 -14.8397 -131.9584 -137.6838 -21.9575 83.8379 162.542 43.5227 -58.7007 -18.6195 104.7716 96.9087 -139.7002 22.9983 -101.2885 17.3801 121.839 -115.4042 -98.4119 6.0471 128.8038 -154.4214 82.4805 -38.7791 -161.8772 -122.9802 -8.0598 99.6795 168.0151 45.3145 -56.835 166.5398 -60.1456 41.2347 34.1503 -76.6929 159.163 -11.6375 -143.3763 -27.7288 -145.62 92.142 129.4957 11.6045 -110.6335 -46.4933 52.769 -171.4731 -137.2884 -6.7183 -175.8651 -49.6662 62.3531 -171.4479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 612.8863239678 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= 2.31D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 22 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00070 0.00117 0.00157 0.00230 0.00436 0.00521 0.00665 0.00712 0.00753 0.00948 0.00977 0.01195 0.01246 0.01456 0.01752 0.01930 0.02260 0.02372 0.02689 0.02764 0.02904 0.03206 0.03301 0.03461 0.03982 0.04398 0.04617 0.05113 0.05388 0.05467 0.05735 0.06039 0.06352 0.06599 0.06701 0.07175 0.07389 0.07570 0.08026 0.08460 0.08680 0.09202 0.09415 0.09699 0.10287 0.10811 0.11024 0.11611 0.12257 0.12830 0.13255 0.14054 0.14919 0.15920 0.16214 0.16809 0.17179 0.18759 0.20054 0.38531 0.39783 0.41074 0.46076 0.47515 0.48523 0.50199 0.50396 0.50719 0.51311 0.52312 0.55019 0.55228 0.55405 0.55485 0.55557 0.55598 0.55927 0.60242 -6.70324530e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 1.82070 1.87997 3.36427 3.48442 3.16205 1.93354 2.87079 1.82110 1.82036 1.82991 1.83443 1.93479 1.93145 2.93092 3.77474 2.91518 1.84812 3.47129 3.59439 1.84851 1.81891 1.82012 3.25810 1.86204 1.86104 1.81779 1.84674 3.12736 1.88278 1.82166 1.88338 2.16923 2.10686 1.68306 1.76001 1.77587 1.98637 1.99590 1.87656 1.88010 1.90268 1.91158 2.66891 2.08035 1.87861 2.16760 1.70267 1.68261 1.89238 2.65605 1.89890 2.22522 1.91106 2.59388 1.86019 2.19600 2.22635 1.63528 1.94928 2.00186 1.83070 2.14566 1.88590 2.79744 1.88957 2.24536 1.95827 2.70122 1.87168 2.09318 1.88905 2.84554 2.95267 3.05086 3.01406 3.14138 2.90592 3.14624 3.07944 3.25712 3.06486 3.18471 2.92429 -2.52328 1.67323 1.52375 -0.56294 -0.24877 -2.33546 -2.38729 -0.34813 1.44118 2.86786 0.79873 -0.92905 -0.30000 2.04660 1.71299 -2.22360 0.39560 -1.82825 0.33980 2.19500 -1.89194 -1.68551 0.16970 2.36594 -2.79673 1.29256 -0.78930 -2.98319 -1.99537 0.01353 1.92671 2.90204 0.73867 -0.99568 3.03702 -0.94153 0.80707 0.52861 -1.45405 2.67072 -0.26392 -2.76641 -0.70806 -2.65403 1.47567 2.46182 0.51586 -1.63763 -0.78923 0.96001 -3.00675 -2.94762 -0.37020 -2.54269 -0.25901 1.27786 -2.72164 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00022 -0.00005 0.00012 0.00007 -0.00020 -0.00000 0.00000 0.00001 -0.00002 -0.00006 -0.00006 0.00027 0.00073 0.00041 0.00001 -0.00082 -0.00027 0.00004 -0.00000 0.00000 -0.00012 0.00002 0.00002 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00033 -0.00000 0.00001 -0.00035 0.00008 0.00001 -0.00006 -0.00001 -0.00006 -0.00010 -0.00023 0.00005 0.00009 -0.00009 -0.00010 -0.00003 0.00008 0.00013 0.00001 -0.00002 0.00011 0.00017 0.00002 0.00002 0.00002 -0.00002 0.00007 -0.00009 0.00013 0.00004 -0.00010 0.00018 -0.00002 -0.00025 0.00016 -0.00009 -0.00001 0.00008 0.00001 -0.00011 -0.00000 -0.00014 -0.00011 0.00032 -0.00003 -0.00012 -0.00003 0.00004 0.00002 -0.00042 -0.00021 -0.00038 -0.00034 -0.00034 -0.00031 0.00001 0.00005 0.00084 0.00083 0.00078 0.00039 0.00020 0.00028 0.00007 0.00025 -0.00008 0.00010 0.00036 0.00029 -0.00024 -0.00011 -0.00023 -0.00007 0.00005 -0.00007 0.00019 0.00011 0.00007 -0.00000 -0.00022 -0.00016 -0.00011 0.00011 0.00007 0.00013 -0.00018 -0.00021 -0.00032 0.00012 0.00003 0.00002 0.00008 -0.00001 0.00064 0.00064 0.00075 -0.00157 -0.00156 -0.00146 -0.00087 -0.00081 -0.00074 -0.00025 -0.00049 0.00035 0.00043 0.00039 0.00047 -0.00001 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3.07937 3.25719 3.06486 3.18448 2.92427 -2.52361 1.67287 1.52348 -0.56322 -0.24865 -2.33536 -2.38641 -0.34730 1.44195 2.86796 0.79865 -0.92907 -0.29984 2.04709 1.71290 -2.22335 0.39595 -1.82805 0.33951 2.19490 -1.89216 -1.68551 0.16988 2.36600 -2.79662 1.29268 -0.78939 -2.98328 -1.99558 0.01340 1.92657 2.90224 0.73878 -0.99552 3.03678 -0.94170 0.80674 0.52879 -1.45404 2.67072 -0.26394 -2.76662 -0.70731 -2.65345 1.47617 2.46020 0.51406 -1.63950 -0.79024 0.95916 -3.00757 -2.94757 -0.37018 -2.54227 -0.25852 1.27816 -2.72128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.001766 0.000386 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.756073e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 9 9 10 11 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 8 11 10 12 19 13 25 14 16 19 16 28 18 21 20 21 23 24 26 26 27 0.9635 0.9948 1.7803 1.8439 1.6733 1.0232 1.5192 0.9637 0.9633 0.9683 0.9707 1.0238 1.0221 1.551 1.9975 1.5426 0.978 1.8369 1.9021 0.9782 0.9625 0.9632 1.7241 0.9853 0.9848 0.9619 0.9773 1.6549 0.9963 0.964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 20 3 3 8 4 4 10 7 5 5 5 11 11 14 13 4 4 16 13 6 6 18 10 10 10 14 14 20 1 23 23 24 1 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 11 13 13 13 13 13 13 14 15 15 15 16 17 17 17 19 19 19 19 19 19 20 22 22 22 24 25 25 25 3 20 24 20 24 24 8 11 11 10 12 12 13 11 14 16 14 16 16 19 16 28 28 15 18 21 21 14 20 21 20 21 21 19 24 26 26 22 26 27 27 107.9099 124.2876 120.7141 96.4324 100.841 101.7496 113.8106 114.3567 107.5188 107.7218 109.0156 109.5254 152.9172 119.1951 107.6367 124.1943 97.5557 96.4063 108.4252 152.1803 108.799 127.4958 109.4959 148.6187 106.5811 125.8213 127.5604 93.6945 111.6857 114.6982 104.8912 122.9375 108.0543 160.2816 108.2641 128.6495 112.2006 154.7684 107.2396 119.9302 108.2346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 9 9 17 22 1 9 9 9 17 3 4 10 12 21 26 3 4 10 12 21 7 15 19 25 19 25 7 15 19 25 19 9 7 7 1 23 3 9 7 7 1 23 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 163.0375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.1756 174.8013 172.6929 179.9876 166.4971 180.266 176.4389 186.6195 175.6034 182.4705 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 20 20 24 24 2 3 24 2 3 20 10 10 12 12 3 8 4 4 4 12 12 12 4 4 10 10 7 7 7 5 11 16 5 11 14 13 13 13 4 28 6 6 6 18 18 18 10 14 21 23 26 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 7 7 7 7 7 7 20 20 20 24 24 24 15 15 15 15 11 11 19 19 19 19 19 19 25 25 25 25 13 13 13 14 14 14 16 16 16 19 19 19 16 16 19 19 19 19 19 19 20 20 20 24 24 25 25 25 8 11 8 11 8 11 19 19 19 22 22 22 16 28 16 28 13 13 14 20 21 14 20 21 26 27 26 27 5 14 16 19 19 19 15 15 15 10 20 21 13 13 10 14 20 10 14 20 1 1 1 1 1 12 27 12 -144.5732 95.8687 87.3042 -32.2539 -14.2537 -133.8117 -136.7819 -19.9464 82.5734 164.3165 45.7638 -53.2307 -17.1885 117.2615 98.147 -127.4029 22.6664 -104.7507 19.4689 125.7643 -108.4004 -96.5723 9.7231 135.5584 -160.2409 74.0584 -45.2235 -170.9242 -114.3264 0.7753 110.3924 166.2748 42.3229 -57.0481 174.0087 -53.9457 46.2419 30.2872 -83.3112 153.0207 -15.1216 -158.5036 -40.5689 -152.0645 84.5498 141.052 29.5564 -93.8294 -45.2197 55.0043 -172.2742 -168.886 -21.2107 -145.6855 -14.84 73.2161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0253319979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.25D-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 -1.12553670e+00 6.45527221e-01 -6.30514841e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001949428 -0.000610717 -0.001946056 -0.002937975 -0.001101859 0.000819316 -0.001029751 0.000565533 0.000860637 -0.001007401 -0.001154778 -0.001320674 -0.000494448 -0.000074676 0.003451499 0.001092831 -0.002169495 -0.003334699 -0.001594252 -0.001295549 -0.000466978 0.001808147 0.002675956 -0.002713627 0.000716134 -0.000321317 -0.000174241 0.001102395 0.001065348 -0.000410200 0.002707817 0.000063265 0.003038226 0.001312380 -0.001115114 0.001294231 0.000239687 0.003197263 -0.003379092 -0.000456916 -0.003811253 -0.001069622 -0.000323422 0.000150302 -0.001553809 -0.001497306 0.000074958 0.002724424 -0.000576273 0.003107985 0.000165671 0.000020001 -0.002646376 0.003240567 0.000449666 0.001151061 0.001256188 -0.001594107 -0.000742304 -0.000059196 -0.000379286 -0.000212057 0.000209140 0.002037244 -0.000186717 0.000239396 -0.002598670 0.000016468 -0.002637809 -0.002053808 -0.001283262 0.002219875 -0.000929455 0.000813700 0.001222698 0.000100561 0.000715449 -0.000985322 0.000795554 0.002139250 -0.001938128 0.003141225 0.000988937 0.001247585 0.003811253 0.001686267 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.660321293884 -688.660321950567 -0.000000656682 -688.660321948713 0.000000001854 -688.660321959680 -0.000000010968 -688.660321959956 -0.000000000276 -688.660321959982 -0.000000000025 -688.660321960 6 6.864457729295e+02 -2.845762434748e+03 8.556557862672e+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) PT9022.800S Tue Aug 1 12:12:12 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 -0.731325 0.323488 0.395519 0.443316 0.329707 0.305965 -0.558917 0.287906 -0.539763 0.407341 0.329528 0.453514 -0.667225 0.337454 -0.638317 0.372237 -0.622476 0.312227 -0.876801 0.406422 0.538944 -0.639341 0.302896 0.369186 -0.731624 0.436892 0.334672 0.318572 1.00000 -19.31866 -19.27878 -19.27861 -19.27836 -19.27696 -19.27393 -19.26604 -19.25602 -19.24927 -1.22569 -1.17324 -1.17040 -1.16806 -1.16261 -1.15844 -1.14976 -1.14167 -1.13304 -0.72822 -0.72285 -0.70177 -0.69628 -0.69505 -0.68691 -0.68637 -0.67712 -0.66750 -0.66383 -0.59490 -0.57641 -0.56068 -0.54839 -0.54599 -0.53293 -0.52286 -0.51985 -0.50716 -0.48374 -0.47911 -0.47776 -0.47095 -0.46879 -0.46652 -0.45112 -0.44506 -0.13180 -0.10382 -0.09931 -0.08658 -0.07095 -0.05889 -0.04754 -0.03346 -0.02314 -0.01688 -0.01229 -0.00582 -0.00201 0.00632 0.01455 0.02265 0.02697 0.03161 0.03564 0.04312 0.05001 0.05872 0.06656 0.06827 0.07307 0.08134 0.08916 0.09622 0.09985 0.10396 0.10615 0.11333 0.11714 0.12542 0.12772 0.13377 0.13889 0.13981 0.14669 0.15481 0.15852 0.16364 0.16573 0.17461 0.17803 0.19856 0.21331 0.24026 0.24330 0.26429 0.30039 0.30555 0.31635 0.33861 0.36085 0.36858 0.36936 0.39116 0.39554 0.39825 0.40239 0.41174 0.41854 0.42884 0.44095 0.45120 0.45649 0.47429 0.48676 0.50126 0.50729 0.51563 0.55653 0.56427 0.76178 0.77168 0.78121 0.78737 0.80551 0.81176 0.83891 0.84379 0.84927 0.85411 0.87211 0.88590 0.89330 0.89961 0.90645 0.90798 0.91846 0.92519 0.93265 0.94164 0.95095 0.95671 0.96972 0.97525 0.99358 1.01960 1.03040 1.06149 1.08356 1.11624 1.12267 1.13263 1.14583 1.15441 1.16935 1.17729 1.19136 1.20291 1.22026 1.23022 1.24244 1.26776 1.27037 1.28654 1.30133 1.30631 1.31219 1.34064 1.35231 1.36453 1.37666 1.38364 1.39463 1.42298 1.43166 1.44612 1.45516 1.46701 1.47450 1.48992 1.50830 1.54263 1.55294 1.56449 1.58309 1.62952 1.63923 1.64618 1.67509 1.69392 1.74125 1.75636 1.78292 1.84223 1.88542 1.88845 1.89700 1.90449 1.91989 1.94388 1.97570 2.00022 2.09582 2.10604 2.10652 2.13564 2.14253 2.15550 2.17075 2.20216 2.21748 2.23716 2.24877 2.28294 2.33288 2.33565 2.36849 2.40376 2.41291 2.42959 2.47433 2.50333 2.50790 2.53383 2.57573 2.59629 2.61353 2.63442 2.65504 2.68933 2.72296 2.72845 2.92845 2.93558 2.95307 2.96539 2.98184 2.98424 2.99481 2.99776 3.00926 3.01926 3.02098 3.03202 3.03539 3.04766 3.07109 3.09877 3.13189 3.14239 3.15802 3.16125 3.18045 3.18442 3.19614 3.20908 3.21917 3.22136 3.44529 3.54824 3.55717 3.56753 3.57145 3.57664 3.59438 3.61698 3.64051 3.68119 3.69746 3.72168 3.76074 3.76445 3.77695 3.78176 3.78601 3.81239 3.82443 4.79188 4.80817 4.83299 4.85238 4.88499 4.88902 4.91446 4.92713 4.97767 5.18513 5.21850 5.23973 5.25790 5.26924 5.28948 5.32919 5.35473 5.48035 5.50417 5.50884 5.51708 5.52686 5.54160 5.55593 5.58379 5.60927 5.62656 49.71463 49.72104 49.74581 49.75641 49.77131 49.77326 49.79436 49.81760 49.83261 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 -0.711128 0.328291 0.381263 0.447783 0.332450 0.309599 -0.577967 0.315381 -0.527913 0.418627 0.317716 0.447433 -0.668447 0.337566 -0.651586 0.368957 -0.631383 0.311748 -0.875099 0.398812 0.548474 -0.664618 0.327839 0.359156 -0.742426 0.418101 0.345980 0.335392 1.00000 -1.17874302e+00 6.27025465e-01 -1.89221425e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9961 1.5937 -0.4810 3.4275 -16.8321 -24.0076 -43.7202 0.2306 -6.3218 3.4261 11.3545 4.1790 -15.5336 0.2306 -6.3218 3.4261 -29.5579 17.1130 16.8975 -52.8707 56.1175 -30.7214 -12.1311 4.0487 -19.3760 25.6982 -710.7560 -771.3352 -502.1231 -137.2910 -89.1805 24.6460 12.2103 -40.4604 21.9666 -34.6074 -213.5671 -169.7369 -30.3734 58.7100 16.5208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.660322 6.133E-9 1.013E-5 -3.6374411,2.3389392,1.298502,4.0239565,7.7365433,-7.036699 C01 [X(H19O9)] 0.330974 -1.2379687 0.4198696 -0.000003320 -0.000007331 -0.000022810 -0.000008010 0.000000268 0.000013397 -0.000002267 0.000012432 0.000008065 0.000001067 0.000004494 -0.000009760 0.000009065 0.000008456 0.000003178 0.000001013 0.000001936 -0.000008311 -0.000007557 -0.000011846 0.000001786 0.000006200 0.000007231 -0.000000593 0.000006867 -0.000029888 0.000000446 0.000007159 -0.000002858 -0.000005428 -0.000001069 0.000013767 -0.000008237 0.000007623 0.000006069 0.000005125 0.000003930 -0.000020852 0.000021739 0.000003601 0.000018659 -0.000019531 -0.000000684 0.000004967 0.000017148 -0.000020584 -0.000010139 0.000004255 0.000000199 -0.000013488 -0.000003483 -0.000001563 0.000003586 0.000009351 -0.000012767 0.000006593 0.000011584 0.000003175 -0.000002825 -0.000014727 0.000004608 0.000004418 0.000003463 0.000000084 0.000016659 0.000017487 -0.000001656 0.000002065 -0.000006040 0.000011158 -0.000018484 0.000005350 -0.000013649 0.000016061 0.000000106 -0.000005584 -0.000010906 -0.000012882 0.000006594 0.000001431 -0.000000880 0.000006368 -0.000000475 -0.000009799 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:-2.4386,-.3633,-.1158;-3.3102,-.5522,.2489;-2.1668,.542,.1944;2.1612,.5745,-.0534;.2422,.6198,3.4652;.7441,-4.5403,-.073;-1.2672,1.9023,.5691;-.7597,2.2531,-.1773;1.6225,.0705,-.7624;.9701,-.5502,-.2752;-.6522,1.7837,1.3107;1.098,.7446,-1.3237;.4696,.6679,2.53;.2675,-.2017,2.1307;2.6922,1.3693,1.1273;2.0951,1.2366,1.8907;.4984,-4.0036,.6883;.4508,-4.6013,1.4421;-.0051,-1.3429,.6337;-.9444,-1.1986,.3731;.1576,-2.3137,.6638;-1.7095,.0675,-2.7421;-2.3066,-.009,-3.4924;-2.1958,-.1937,-1.9357;.1521,1.7567,-2.0026;-.5758,1.2342,-2.4383;.5006,2.3835,-2.6467;3.6022,1.4218,1.4366; Gaussian 16 GINC-CIBELES2-192 LAMSABHI Optimization basicity/ CONF64 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:-2.4386,-.3633,-.1158;-3.3102,-.5522,.2489;-2.1668,.542,.1944;2.1612,.5745,-.0534;.2422,.6198,3.4652;.7441,-4.5403,-.073;-1.2672,1.9023,.5691;-.7598,2.2531,-.1773;1.6225,.0705,-.7624;.9701,-.5502,-.2752;-.6522,1.7837,1.3107;1.098,.7446,-1.3237;.4696,.6679,2.53;.2675,-.2017,2.1307;2.6922,1.3693,1.1273;2.0951,1.2366,1.8907;.4984,-4.0036,.6883;.4508,-4.6013,1.4421;-.0051,-1.3429,.6337;-.9444,-1.1986,.3731;.1576,-2.3137,.6638;-1.7095,.0675,-2.7421;-2.3066,-.009,-3.4924;-2.1958,-.1937,-1.9357;.1521,1.7567,-2.0026;-.5758,1.2342,-2.4383;.5006,2.3835,-2.6467;3.6022,1.4218,1.4366; Optimization basicity/ CONF64 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/CONF64/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 7 7 9 9 10 11 12 13 13 14 15 15 17 17 19 19 22 22 22 25 25 2 3 20 24 7 9 15 13 17 8 11 10 12 19 13 25 14 16 19 16 28 18 21 20 21 23 24 26 26 27 0.9635 0.9948 1.7803 1.8439 1.6733 1.0232 1.5192 0.9637 0.9633 0.9683 0.9707 1.0238 1.0221 1.551 1.9975 1.5426 0.978 1.8369 1.9021 0.9782 0.9625 0.9632 1.7241 0.9853 0.9848 0.9619 0.9773 1.6549 0.9963 0.964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 20 3 3 8 4 4 10 7 5 5 5 11 11 14 13 4 4 16 13 6 6 18 10 10 10 14 14 20 1 23 23 24 1 12 12 26 1 1 1 1 1 1 7 7 7 9 9 9 11 13 13 13 13 13 13 14 15 15 15 16 17 17 17 19 19 19 19 19 19 20 22 22 22 24 25 25 25 3 20 24 20 24 24 8 11 11 10 12 12 13 11 14 16 14 16 16 19 16 28 28 15 18 21 21 14 20 21 20 21 21 19 24 26 26 22 26 27 27 107.9099 124.2876 120.7141 96.4324 100.841 101.7496 113.8106 114.3567 107.5188 107.7218 109.0156 109.5254 152.9172 119.1951 107.6367 124.1943 97.5557 96.4063 108.4252 152.1803 108.799 127.4958 109.4959 148.6187 106.5811 125.8213 127.5604 93.6945 111.6857 114.6982 104.8912 122.9375 108.0543 160.2816 108.2641 128.6495 112.2006 154.7684 107.2396 119.9302 108.2346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 1 9 9 9 17 22 1 9 9 9 17 22 3 4 10 12 21 26 3 4 10 12 21 26 7 15 19 25 19 25 7 15 19 25 19 25 9 7 7 1 23 3 9 7 7 1 23 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 163.0375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.1756 174.8013 172.6929 179.9876 166.4971 180.266 176.4389 186.6195 175.6034 182.4705 167.5496 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 2 20 20 24 24 2 3 24 2 3 20 10 10 12 12 3 8 4 4 4 12 12 12 4 4 10 10 7 7 7 5 11 16 5 11 14 13 13 13 4 28 6 6 6 18 18 18 10 14 21 23 26 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 9 9 9 9 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 13 13 13 13 13 13 14 14 14 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 7 7 7 7 7 7 20 20 20 24 24 24 15 15 15 15 11 11 19 19 19 19 19 19 25 25 25 25 13 13 13 14 14 14 16 16 16 19 19 19 16 16 19 19 19 19 19 19 20 20 20 24 24 25 25 25 25 8 11 8 11 8 11 19 19 19 22 22 22 16 28 16 28 13 13 14 20 21 14 20 21 26 27 26 27 5 14 16 19 19 19 15 15 15 10 20 21 13 13 10 14 20 10 14 20 1 1 1 1 1 12 27 12 27 -144.5732 95.8687 87.3042 -32.2539 -14.2537 -133.8117 -136.7819 -19.9464 82.5734 164.3165 45.7638 -53.2307 -17.1885 117.2615 98.147 -127.4029 22.6664 -104.7507 19.4689 125.7643 -108.4004 -96.5723 9.7231 135.5584 -160.2409 74.0584 -45.2235 -170.9242 -114.3264 0.7753 110.3924 166.2748 42.3229 -57.0481 174.0087 -53.9457 46.2419 30.2872 -83.3112 153.0207 -15.1216 -158.5036 -40.5689 -152.0645 84.5498 141.052 29.5564 -93.8294 -45.2197 55.0043 -172.2742 -168.886 -21.2107 -145.6855 -14.84 73.2161 -155.9384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00020 0.00053 0.00065 0.00065 0.00081 0.00095 0.00107 0.00126 0.00206 0.00232 0.00346 0.00370 0.00444 0.00507 0.00563 0.00596 0.00620 0.00684 0.00780 0.00802 0.00874 0.00944 0.01021 0.01117 0.01156 0.01289 0.01353 0.01381 0.01435 0.01476 0.01564 0.01678 0.01785 0.01816 0.02022 0.02080 0.02190 0.02322 0.02510 0.02549 0.02647 0.02781 0.02977 0.03106 0.03275 0.03411 0.03857 0.04397 0.05062 0.05399 0.05804 0.06044 0.06252 0.06716 0.07348 0.07566 0.08394 0.08784 0.10411 0.31504 0.34314 0.35403 0.40565 0.41676 0.43544 0.45693 0.46331 0.46764 0.47649 0.49128 0.50882 0.53388 0.53473 0.53484 0.53539 0.53921 0.53960 0.54115 Angle between quadratic step and forces= 67.74 degrees. 1 2 3 0.00076249 0.00000103 0.00000000 0.00000126 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 1.82070 1.87997 3.36427 3.48442 3.16205 1.93354 2.87079 1.82110 1.82036 1.82991 1.83443 1.93479 1.93145 2.93092 3.77474 2.91518 1.84812 3.47129 3.59439 1.84851 1.81891 1.82012 3.25810 1.86204 1.86104 1.81779 1.84674 3.12736 1.88278 1.82166 1.88338 2.16923 2.10686 1.68306 1.76001 1.77587 1.98637 1.99590 1.87656 1.88010 1.90268 1.91158 2.66891 2.08035 1.87861 2.16760 1.70267 1.68261 1.89238 2.65605 1.89890 2.22522 1.91106 2.59388 1.86019 2.19600 2.22635 1.63528 1.94928 2.00186 1.83070 2.14566 1.88590 2.79744 1.88957 2.24536 1.95827 2.70122 1.87168 2.09318 1.88905 2.84554 2.95267 3.05086 3.01406 3.14138 2.90592 3.14624 3.07944 3.25712 3.06486 3.18471 2.92429 -2.52328 1.67323 1.52375 -0.56294 -0.24877 -2.33546 -2.38729 -0.34813 1.44118 2.86786 0.79873 -0.92905 -0.30000 2.04660 1.71299 -2.22360 0.39560 -1.82825 0.33980 2.19500 -1.89194 -1.68551 0.16970 2.36594 -2.79673 1.29256 -0.78930 -2.98319 -1.99537 0.01353 1.92671 2.90204 0.73867 -0.99568 3.03702 -0.94153 0.80707 0.52861 -1.45405 2.67072 -0.26392 -2.76641 -0.70806 -2.65403 1.47567 2.46182 0.51586 -1.63763 -0.78923 0.96001 -3.00675 -2.94762 -0.37020 -2.54269 -0.25901 1.27786 -2.72164 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00013 -0.00068 0.00029 0.00011 -0.00018 -0.00002 0.00001 0.00002 -0.00007 -0.00010 -0.00003 0.00057 0.00277 0.00057 0.00000 -0.00215 -0.00061 0.00012 -0.00000 0.00001 0.00040 -0.00001 -0.00001 0.00001 0.00002 -0.00021 0.00003 0.00001 -0.00002 -0.00004 0.00094 -0.00007 -0.00002 -0.00094 0.00049 0.00091 -0.00003 -0.00026 -0.00034 -0.00021 -0.00180 0.00113 0.00020 0.00009 -0.00086 -0.00037 -0.00051 0.00121 0.00013 -0.00029 0.00017 0.00111 0.00007 0.00008 -0.00012 0.00044 0.00015 -0.00027 0.00023 -0.00047 0.00000 -0.00003 0.00003 -0.00010 0.00070 0.00022 -0.00031 -0.00018 0.00006 -0.00022 -0.00029 -0.00032 -0.00015 -0.00020 -0.00025 -0.00025 -0.00018 0.00031 -0.00007 0.00001 -0.00011 -0.00053 -0.00145 -0.00045 -0.00136 0.00050 -0.00041 0.00207 0.00196 0.00177 -0.00177 -0.00224 -0.00195 0.00053 0.00065 -0.00006 0.00006 0.00181 0.00051 -0.00014 0.00026 0.00030 0.00063 0.00102 0.00106 0.00042 0.00076 -0.00022 0.00013 -0.00102 -0.00089 -0.00162 0.00256 0.00162 0.00243 -0.00100 0.00031 -0.00083 -0.00139 -0.00173 -0.00161 -0.00089 -0.00076 -0.00071 -0.00082 -0.00079 -0.00175 -0.00186 -0.00183 -0.00263 -0.00198 -0.00239 0.00136 0.00212 0.00107 0.00068 -0.00011 -0.00050 0.00002 -0.00002 0.00013 -0.00068 0.00029 0.00011 -0.00018 -0.00002 0.00001 0.00002 -0.00007 -0.00010 -0.00003 0.00057 0.00277 0.00057 0.00000 -0.00215 -0.00061 0.00012 -0.00000 0.00001 0.00040 -0.00001 -0.00001 0.00001 0.00002 -0.00021 0.00003 0.00001 -0.00002 -0.00004 0.00094 -0.00007 -0.00002 -0.00094 0.00049 0.00091 -0.00003 -0.00026 -0.00034 -0.00021 -0.00180 0.00113 0.00020 0.00009 -0.00086 -0.00037 -0.00051 0.00121 0.00013 -0.00029 0.00017 0.00111 0.00007 0.00008 -0.00012 0.00044 0.00015 -0.00027 0.00023 -0.00047 0.00000 -0.00003 0.00003 -0.00010 0.00070 0.00022 -0.00031 -0.00018 0.00006 -0.00022 -0.00029 -0.00032 -0.00015 -0.00020 -0.00025 -0.00024 -0.00018 0.00031 -0.00007 0.00001 -0.00011 -0.00053 -0.00145 -0.00045 -0.00137 0.00050 -0.00041 0.00207 0.00196 0.00177 -0.00177 -0.00224 -0.00195 0.00053 0.00065 -0.00006 0.00006 0.00181 0.00050 -0.00014 0.00026 0.00030 0.00063 0.00102 0.00106 0.00042 0.00076 -0.00022 0.00013 -0.00102 -0.00089 -0.00162 0.00256 0.00163 0.00243 -0.00100 0.00031 -0.00083 -0.00139 -0.00173 -0.00161 -0.00089 -0.00076 -0.00071 -0.00082 -0.00079 -0.00175 -0.00186 -0.00183 -0.00263 -0.00198 -0.00239 0.00136 0.00212 0.00107 0.00068 -0.00011 -0.00050 1.82072 1.87995 3.36440 3.48374 3.16235 1.93365 2.87061 1.82109 1.82037 1.82993 1.83436 1.93469 1.93142 2.93149 3.77751 2.91576 1.84812 3.46914 3.59378 1.84863 1.81891 1.82013 3.25850 1.86203 1.86102 1.81779 1.84676 3.12715 1.88281 1.82167 1.88336 2.16919 2.10780 1.68299 1.75998 1.77493 1.98686 1.99681 1.87653 1.87983 1.90234 1.91137 2.66711 2.08148 1.87882 2.16769 1.70181 1.68224 1.89187 2.65726 1.89903 2.22493 1.91123 2.59500 1.86026 2.19608 2.22623 1.63572 1.94943 2.00159 1.83093 2.14520 1.88590 2.79742 1.88959 2.24526 1.95897 2.70144 1.87137 2.09299 1.88911 2.84532 2.95238 3.05054 3.01391 3.14118 2.90567 3.14599 3.07926 3.25743 3.06479 3.18472 2.92418 -2.52381 1.67178 1.52329 -0.56430 -0.24827 -2.33587 -2.38523 -0.34617 1.44295 2.86609 0.79649 -0.93100 -0.29946 2.04725 1.71293 -2.22354 0.39742 -1.82774 0.33965 2.19526 -1.89165 -1.68488 0.17072 2.36701 -2.79632 1.29332 -0.78951 -2.98306 -1.99639 0.01264 1.92509 2.90460 0.74030 -0.99325 3.03602 -0.94122 0.80624 0.52722 -1.45578 2.66911 -0.26481 -2.76717 -0.70877 -2.65485 1.47488 2.46007 0.51399 -1.63947 -0.79186 0.95803 -3.00915 -2.94626 -0.36808 -2.54162 -0.25833 1.27775 -2.72214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000005 0.002861 0.000763 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.343604e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 615.0262513131 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) -0.0256977219 0.000000 0.963474 0.000000 0.994836 1.583508 0.000000 4.694844 5.594340 4.335186 0.000000 4.580039 4.933313 4.062924 4.008163 0.000000 5.251538 5.696130 5.862974 5.307548 6.276715 0.000000 2.640834 3.209410 1.673286 3.728898 3.508666 6.779718 0.000000 3.109364 3.815225 2.246302 3.371224 4.115753 6.958703 0.968346 0.000000 4.135055 5.073601 3.936531 1.023183 4.481026 4.744097 3.671348 3.283511 0.000000 3.417516 4.312211 3.354586 1.653154 3.986132 4.001628 3.425347 3.295550 1.023845 0.000000 3.136240 3.694426 2.254332 3.352346 2.607040 6.622524 0.970738 1.563952 3.522374 3.254854 0.000000 3.897980 4.856623 3.606192 1.665242 4.866418 5.442463 3.243040 2.653544 1.022080 1.671049 3.329143 0.000000 4.064617 4.580239 3.524361 3.089372 0.963686 5.828940 2.895726 3.369467 3.539188 3.098918 1.997505 3.905367 0.000000 3.520811 4.057594 3.198155 2.993173 1.567238 4.889502 3.036584 3.522547 3.206290 2.530530 2.336711 3.676773 0.977982 0.000000 5.556272 6.363318 5.016387 1.519155 3.468399 6.337152 4.033935 3.794594 2.530273 2.935507 3.374922 2.989876 2.720146 3.058396 0.000000 5.209615 5.925543 4.639320 2.054855 2.508530 6.249360 3.673539 3.668761 2.936365 3.024819 2.860621 3.401304 1.836927 2.338025 0.978190 0.000000 4.745977 5.158555 5.292418 4.926934 5.399335 0.963293 6.165335 6.440455 4.468418 3.616232 5.933376 5.191727 5.021575 4.072940 5.820154 5.608555 0.000000 5.360640 5.653712 5.904421 5.652540 5.603240 1.544399 6.783107 7.146434 5.297022 4.430612 6.480963 6.053755 5.380413 4.456977 6.385230 6.081665 0.963167 0.000000 2.728199 3.420025 2.901463 2.973492 3.454090 3.359190 3.482562 3.762804 2.568259 1.550976 3.263882 3.066974 2.804406 1.902069 3.856849 3.555986 2.708508 3.388018 0.000000 1.780297 2.455671 2.134477 3.601470 3.778359 3.770493 3.123833 3.500257 3.080384 2.122702 3.139931 3.290410 3.183658 2.356281 4.515286 4.179968 3.169997 3.829831 0.985349 0.000000 3.339471 3.911600 3.711888 3.587575 4.057153 2.417545 4.451257 4.733410 3.140762 2.156811 4.226514 3.766720 3.531321 2.573856 4.494848 4.226609 1.724112 2.434103 0.984818 1.594447 0.000000 2.759520 3.448543 3.009583 4.740070 6.530328 5.863147 3.811312 3.501072 3.875723 3.694230 4.526453 3.217486 5.736196 5.265538 6.003489 6.107748 5.763399 6.631194 4.036127 3.448625 4.555938 0.000000 3.397676 3.911398 3.730352 5.668189 7.436387 6.444518 4.607471 4.301179 4.785078 4.623842 5.387083 4.106395 6.665903 6.187304 6.944744 7.064287 6.426743 7.282978 4.909234 4.267612 5.353293 0.961931 0.000000 1.843878 2.478489 2.253800 4.807932 5.981261 5.568233 3.395502 3.337884 4.003168 3.592612 4.102714 3.479056 5.271521 4.754352 5.976383 5.924411 5.353422 6.151489 3.566693 2.811809 4.097565 0.977254 1.571483 0.000000 3.842678 4.731518 3.417524 3.038604 5.585452 6.612572 2.940951 2.099934 2.557978 2.995766 3.409602 1.542649 4.672269 4.575235 4.049469 4.382130 6.367271 7.237354 4.072120 3.947145 4.865980 2.620263 3.373827 3.053048 0.000000 3.378815 4.229559 3.153054 3.689697 5.991511 6.378253 3.157358 2.486850 2.999202 3.202007 3.789847 2.069650 5.108553 4.863044 4.838540 5.086624 6.193922 7.082726 4.050243 3.736115 4.769565 1.654929 2.377518 2.217205 0.996325 0.000000 4.752855 5.614693 4.310231 3.571403 6.366523 7.390734 3.701092 2.775526 3.187342 3.801452 4.165272 2.189285 5.453605 5.437029 4.480457 4.944213 7.205421 8.093746 4.990290 4.902945 5.756824 3.202755 3.784222 3.797139 0.963982 1.588390 0.000000 6.487466 7.286107 5.966369 2.239290 4.005962 6.781910 4.969344 4.724604 3.252807 3.707673 4.271558 3.787978 3.402458 3.773237 0.962528 1.584856 6.295156 6.797719 4.615282 5.354324 5.139684 6.892690 7.826600 6.899138 4.882899 5.701320 5.217018 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:.9908,1.6668,1.5174;1.0485,2.1782,2.3319;1.2179,.7224,1.7324;-.6223,-1.6307,-1.4094;-1.9526,-1.7371,2.3701;-3.0704,3.0778,-1.4984;1.3885,-.9403,1.654;1.8439,-1.2494,.8573;-.2247,-.7156,-1.6362;-.6111,-.0355,-.9757;.5545,-1.4321,1.7233;.7908,-.7577,-1.5282;-1.4304,-1.5975,1.5722;-1.6113,-.6904,1.2546;-1.141,-2.9167,-.7889;-1.4322,-2.7302,.1261;-3.1157,2.5573,-.6891;-3.9409,2.7969,-.2541;-1.222,.8194,.1652;-.529,1.3161,.659;-1.9097,1.4619,-.125;2.5953,1.7821,-.7248;3.3075,2.4159,-.8524;2.1463,1.9914,.1176;2.2843,-.7859,-1.1429;2.5839,.1601,-1.0532;2.9167,-1.2508,-1.7025;-1.7314,-3.5634,-1.1884; 0.6898949 0.6359878 0.4863425 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= 2.25D-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 -688.660321959990 -688.660321960 1 6.864457745637e+02 -2.845762428971e+03 8.556557788562e+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. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. 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= 3.60D+01 1.14D+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= 1.29D+00 1.39D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.03D-02 1.08D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.05D-05 6.36D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.23D-08 1.77D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.01D-11 3.86D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.99D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.557 1.685 79.303 -2.515 1.487 71.207 88.480 1.336 90.919 -4.051 2.158 86.177 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4232.300S Tue Aug 1 12:21:03 2023 -19.31866 -19.27878 -19.27861 -19.27836 -19.27696 -19.27393 -19.26604 -19.25602 -19.24927 -1.22569 -1.17324 -1.17040 -1.16806 -1.16261 -1.15844 -1.14976 -1.14167 -1.13304 -0.72822 -0.72285 -0.70177 -0.69628 -0.69505 -0.68691 -0.68637 -0.67712 -0.66750 -0.66383 -0.59490 -0.57641 -0.56068 -0.54839 -0.54599 -0.53293 -0.52286 -0.51985 -0.50716 -0.48374 -0.47911 -0.47776 -0.47095 -0.46879 -0.46652 -0.45112 -0.44506 -0.13180 -0.10382 -0.09931 -0.08658 -0.07095 -0.05889 -0.04754 -0.03346 -0.02314 -0.01688 -0.01229 -0.00582 -0.00201 0.00632 0.01455 0.02265 0.02697 0.03161 0.03564 0.04312 0.05001 0.05872 0.06656 0.06827 0.07307 0.08134 0.08916 0.09622 0.09985 0.10396 0.10615 0.11333 0.11714 0.12542 0.12772 0.13377 0.13889 0.13981 0.14669 0.15481 0.15852 0.16364 0.16573 0.17461 0.17803 0.19856 0.21331 0.24026 0.24330 0.26429 0.30039 0.30555 0.31635 0.33861 0.36085 0.36858 0.36936 0.39116 0.39554 0.39825 0.40239 0.41174 0.41854 0.42884 0.44095 0.45120 0.45649 0.47429 0.48676 0.50126 0.50729 0.51563 0.55653 0.56427 0.76178 0.77168 0.78121 0.78737 0.80551 0.81176 0.83891 0.84379 0.84927 0.85411 0.87211 0.88590 0.89330 0.89961 0.90645 0.90798 0.91846 0.92519 0.93265 0.94164 0.95095 0.95671 0.96972 0.97525 0.99358 1.01960 1.03040 1.06149 1.08356 1.11624 1.12267 1.13263 1.14583 1.15441 1.16935 1.17729 1.19136 1.20291 1.22026 1.23022 1.24244 1.26776 1.27037 1.28654 1.30133 1.30631 1.31219 1.34064 1.35231 1.36453 1.37666 1.38364 1.39463 1.42298 1.43166 1.44612 1.45516 1.46701 1.47450 1.48992 1.50830 1.54263 1.55294 1.56449 1.58309 1.62952 1.63923 1.64618 1.67509 1.69392 1.74125 1.75636 1.78292 1.84223 1.88542 1.88845 1.89700 1.90449 1.91989 1.94388 1.97570 2.00022 2.09582 2.10604 2.10652 2.13564 2.14253 2.15550 2.17075 2.20216 2.21748 2.23716 2.24877 2.28294 2.33288 2.33565 2.36849 2.40376 2.41291 2.42959 2.47433 2.50333 2.50790 2.53383 2.57573 2.59629 2.61353 2.63442 2.65504 2.68933 2.72296 2.72845 2.92845 2.93558 2.95307 2.96539 2.98184 2.98424 2.99481 2.99776 3.00926 3.01926 3.02098 3.03202 3.03539 3.04766 3.07109 3.09877 3.13189 3.14239 3.15802 3.16125 3.18045 3.18442 3.19614 3.20908 3.21917 3.22136 3.44529 3.54824 3.55717 3.56753 3.57145 3.57664 3.59438 3.61698 3.64051 3.68119 3.69746 3.72168 3.76074 3.76445 3.77695 3.78176 3.78601 3.81239 3.82443 4.79188 4.80817 4.83299 4.85238 4.88499 4.88902 4.91446 4.92713 4.97767 5.18513 5.21850 5.23973 5.25790 5.26924 5.28948 5.32919 5.35473 5.48035 5.50417 5.50884 5.51708 5.52686 5.54160 5.55593 5.58379 5.60927 5.62656 49.71463 49.72104 49.74581 49.75641 49.77131 49.77326 49.79436 49.81760 49.83261 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 -0.711128 0.328291 0.381263 0.447783 0.332450 0.309599 -0.577967 0.315381 -0.527913 0.418627 0.317716 0.447433 -0.668447 0.337566 -0.651586 0.368957 -0.631383 0.311748 -0.875099 0.398812 0.548474 -0.664618 0.327839 0.359156 -0.742426 0.418101 0.345980 0.335392 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 -0.001575 0.055130 0.785930 0.001568 0.052763 -0.010037 0.072187 0.022378 0.021656 1.00000 -1.17874288e+00 6.27025774e-01 -1.89221080e-01 7.75566981e+01 1.68490304e+00 7.93031732e+01 -2.51476981e+00 1.48668340e+00 7.12069095e+01 -2.9597 -0.0012 -0.0010 -0.0010 1.7943 5.9157 31.3161 41.6345 45.3609 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 31.3151 41.6305 45.3601 59.6411 73.1719 81.6688 86.7026 92.9385 95.1588 107.5517 135.9709 157.7107 166.2213 196.5172 201.2733 218.2667 234.3895 238.8458 263.9468 271.9540 280.7135 291.5003 316.3610 332.7021 348.5359 348.6953 360.8607 377.6457 420.5455 432.5204 471.5037 500.2495 514.2166 539.7224 557.1317 587.6739 627.1782 668.8514 683.2897 740.8205 780.8859 796.4997 875.6412 885.7787 932.2364 980.9472 1043.9810 1055.9374 1351.4845 1602.5648 1631.1727 1636.5621 1641.3065 1641.6446 1652.4732 1673.8267 1679.9873 1771.0942 1803.7548 2670.7773 2700.7559 2913.0351 3215.7073 3256.7993 3425.4118 3455.0050 3553.8946 3582.4242 3591.8086 3691.0521 3783.8183 3814.6207 3853.6896 3860.0829 3862.6494 3878.6799 3884.9454 3909.9715 4.9905 5.2100 4.8899 4.9799 4.8757 5.5648 1.0704 5.7784 6.4218 5.9194 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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:-2.4386,-.3633,-.1158;-3.3102,-.5522,.2489;-2.1668,.542,.1944;2.1612,.5745,-.0534;.2422,.6198,3.4652;.7441,-4.5403,-.073;-1.2672,1.9023,.5691;-.7598,2.2531,-.1773;1.6225,.0705,-.7624;.9701,-.5502,-.2752;-.6522,1.7837,1.3107;1.098,.7446,-1.3237;.4696,.6679,2.53;.2675,-.2017,2.1307;2.6922,1.3693,1.1273;2.0951,1.2366,1.8907;.4984,-4.0036,.6883;.4508,-4.6013,1.4421;-.0051,-1.3429,.6337;-.9444,-1.1986,.3731;.1576,-2.3137,.6638;-1.7095,.0675,-2.7421;-2.3066,-.009,-3.4924;-2.1958,-.1937,-1.9357;.1521,1.7567,-2.0026;-.5758,1.2342,-2.4383;.5006,2.3835,-2.6467;3.6022,1.4218,1.4366; 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/ CONF64 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 45 615.0262513131 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) -0.0256977219 0.000000 0.963474 0.000000 0.994836 1.583508 0.000000 4.694844 5.594340 4.335186 0.000000 4.580039 4.933313 4.062924 4.008163 0.000000 5.251538 5.696130 5.862974 5.307548 6.276715 0.000000 2.640834 3.209410 1.673286 3.728898 3.508666 6.779718 0.000000 3.109364 3.815225 2.246302 3.371224 4.115753 6.958703 0.968346 0.000000 4.135055 5.073601 3.936531 1.023183 4.481026 4.744097 3.671348 3.283511 0.000000 3.417516 4.312211 3.354586 1.653154 3.986132 4.001628 3.425347 3.295550 1.023845 0.000000 3.136240 3.694426 2.254332 3.352346 2.607040 6.622524 0.970738 1.563952 3.522374 3.254854 0.000000 3.897980 4.856623 3.606192 1.665242 4.866418 5.442463 3.243040 2.653544 1.022080 1.671049 3.329143 0.000000 4.064617 4.580239 3.524361 3.089372 0.963686 5.828940 2.895726 3.369467 3.539188 3.098918 1.997505 3.905367 0.000000 3.520811 4.057594 3.198155 2.993173 1.567238 4.889502 3.036584 3.522547 3.206290 2.530530 2.336711 3.676773 0.977982 0.000000 5.556272 6.363318 5.016387 1.519155 3.468399 6.337152 4.033935 3.794594 2.530273 2.935507 3.374922 2.989876 2.720146 3.058396 0.000000 5.209615 5.925543 4.639320 2.054855 2.508530 6.249360 3.673539 3.668761 2.936365 3.024819 2.860621 3.401304 1.836927 2.338025 0.978190 0.000000 4.745977 5.158555 5.292418 4.926934 5.399335 0.963293 6.165335 6.440455 4.468418 3.616232 5.933376 5.191727 5.021575 4.072940 5.820154 5.608555 0.000000 5.360640 5.653712 5.904421 5.652540 5.603240 1.544399 6.783107 7.146434 5.297022 4.430612 6.480963 6.053755 5.380413 4.456977 6.385230 6.081665 0.963167 0.000000 2.728199 3.420025 2.901463 2.973492 3.454090 3.359190 3.482562 3.762804 2.568259 1.550976 3.263882 3.066974 2.804406 1.902069 3.856849 3.555986 2.708508 3.388018 0.000000 1.780297 2.455671 2.134477 3.601470 3.778359 3.770493 3.123833 3.500257 3.080384 2.122702 3.139931 3.290410 3.183658 2.356281 4.515286 4.179968 3.169997 3.829831 0.985349 0.000000 3.339471 3.911600 3.711888 3.587575 4.057153 2.417545 4.451257 4.733410 3.140762 2.156811 4.226514 3.766720 3.531321 2.573856 4.494848 4.226609 1.724112 2.434103 0.984818 1.594447 0.000000 2.759520 3.448543 3.009583 4.740070 6.530328 5.863147 3.811312 3.501072 3.875723 3.694230 4.526453 3.217486 5.736196 5.265538 6.003489 6.107748 5.763399 6.631194 4.036127 3.448625 4.555938 0.000000 3.397676 3.911398 3.730352 5.668189 7.436387 6.444518 4.607471 4.301179 4.785078 4.623842 5.387083 4.106395 6.665903 6.187304 6.944744 7.064287 6.426743 7.282978 4.909234 4.267612 5.353293 0.961931 0.000000 1.843878 2.478489 2.253800 4.807932 5.981261 5.568233 3.395502 3.337884 4.003168 3.592612 4.102714 3.479056 5.271521 4.754352 5.976383 5.924411 5.353422 6.151489 3.566693 2.811809 4.097565 0.977254 1.571483 0.000000 3.842678 4.731518 3.417524 3.038604 5.585452 6.612572 2.940951 2.099934 2.557978 2.995766 3.409602 1.542649 4.672269 4.575235 4.049469 4.382130 6.367271 7.237354 4.072120 3.947145 4.865980 2.620263 3.373827 3.053048 0.000000 3.378815 4.229559 3.153054 3.689697 5.991511 6.378253 3.157358 2.486850 2.999202 3.202007 3.789847 2.069650 5.108553 4.863044 4.838540 5.086624 6.193922 7.082726 4.050243 3.736115 4.769565 1.654929 2.377518 2.217205 0.996325 0.000000 4.752855 5.614693 4.310231 3.571403 6.366523 7.390734 3.701092 2.775526 3.187342 3.801452 4.165272 2.189285 5.453605 5.437029 4.480457 4.944213 7.205421 8.093746 4.990290 4.902945 5.756824 3.202755 3.784222 3.797139 0.963982 1.588390 0.000000 6.487466 7.286107 5.966369 2.239290 4.005962 6.781910 4.969344 4.724604 3.252807 3.707673 4.271558 3.787978 3.402458 3.773237 0.962528 1.584856 6.295156 6.797719 4.615282 5.354324 5.139684 6.892690 7.826600 6.899138 4.882899 5.701320 5.217018 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:.9908,1.6668,1.5174;1.0485,2.1782,2.3319;1.2179,.7224,1.7324;-.6223,-1.6307,-1.4094;-1.9526,-1.7371,2.3701;-3.0704,3.0778,-1.4984;1.3885,-.9403,1.654;1.8439,-1.2494,.8573;-.2247,-.7156,-1.6362;-.6111,-.0355,-.9757;.5545,-1.4321,1.7233;.7908,-.7577,-1.5282;-1.4304,-1.5975,1.5722;-1.6113,-.6904,1.2546;-1.141,-2.9167,-.7889;-1.4322,-2.7302,.1261;-3.1157,2.5573,-.6891;-3.9409,2.7969,-.2541;-1.222,.8194,.1652;-.529,1.3161,.659;-1.9097,1.4619,-.125;2.5953,1.7821,-.7248;3.3075,2.4159,-.8524;2.1463,1.9914,.1176;2.2843,-.7859,-1.1429;2.5839,.1601,-1.0532;2.9167,-1.2508,-1.7025;-1.7314,-3.5634,-1.1884; 0.6898949 0.6359878 0.4863425 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= 2.25D-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 -688.660321959986 -688.660321960 1 6.864457726109e+02 -2.845762426856e+03 8.556557786940e+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. PT56.300S Tue Aug 1 12:21:11 2023 -19.31866 -19.27878 -19.27860 -19.27836 -19.27696 -19.27393 -19.26604 -19.25602 -19.24927 -1.22569 -1.17324 -1.17040 -1.16806 -1.16261 -1.15844 -1.14976 -1.14167 -1.13304 -0.72822 -0.72285 -0.70177 -0.69628 -0.69505 -0.68691 -0.68637 -0.67712 -0.66750 -0.66383 -0.59490 -0.57641 -0.56068 -0.54839 -0.54599 -0.53293 -0.52286 -0.51985 -0.50716 -0.48374 -0.47911 -0.47776 -0.47095 -0.46879 -0.46652 -0.45112 -0.44506 -0.13180 -0.10382 -0.09931 -0.08658 -0.07095 -0.05889 -0.04754 -0.03346 -0.02314 -0.01688 -0.01229 -0.00582 -0.00201 0.00632 0.01455 0.02265 0.02697 0.03161 0.03564 0.04312 0.05001 0.05872 0.06656 0.06827 0.07307 0.08134 0.08916 0.09622 0.09985 0.10396 0.10615 0.11333 0.11714 0.12542 0.12772 0.13377 0.13889 0.13981 0.14669 0.15481 0.15852 0.16364 0.16573 0.17461 0.17803 0.19856 0.21331 0.24026 0.24330 0.26429 0.30039 0.30555 0.31635 0.33861 0.36085 0.36858 0.36936 0.39116 0.39554 0.39825 0.40239 0.41174 0.41854 0.42884 0.44095 0.45120 0.45649 0.47429 0.48676 0.50126 0.50729 0.51563 0.55653 0.56427 0.76178 0.77168 0.78121 0.78737 0.80551 0.81176 0.83891 0.84379 0.84927 0.85411 0.87211 0.88590 0.89330 0.89961 0.90645 0.90798 0.91846 0.92519 0.93265 0.94164 0.95095 0.95671 0.96972 0.97525 0.99358 1.01960 1.03040 1.06149 1.08356 1.11624 1.12267 1.13263 1.14583 1.15441 1.16935 1.17729 1.19136 1.20291 1.22026 1.23022 1.24244 1.26776 1.27037 1.28654 1.30133 1.30631 1.31219 1.34064 1.35231 1.36453 1.37666 1.38364 1.39463 1.42298 1.43166 1.44612 1.45516 1.46701 1.47450 1.48992 1.50830 1.54263 1.55294 1.56449 1.58309 1.62952 1.63923 1.64618 1.67509 1.69392 1.74125 1.75636 1.78292 1.84223 1.88542 1.88845 1.89700 1.90449 1.91989 1.94388 1.97570 2.00022 2.09582 2.10604 2.10652 2.13564 2.14253 2.15550 2.17075 2.20216 2.21748 2.23716 2.24877 2.28294 2.33288 2.33565 2.36849 2.40376 2.41291 2.42959 2.47433 2.50333 2.50790 2.53383 2.57573 2.59629 2.61353 2.63442 2.65504 2.68933 2.72296 2.72845 2.92845 2.93558 2.95307 2.96539 2.98184 2.98424 2.99481 2.99776 3.00926 3.01926 3.02098 3.03202 3.03539 3.04766 3.07109 3.09877 3.13189 3.14239 3.15802 3.16125 3.18045 3.18442 3.19614 3.20908 3.21917 3.22136 3.44529 3.54824 3.55717 3.56753 3.57145 3.57664 3.59438 3.61698 3.64051 3.68119 3.69746 3.72168 3.76074 3.76445 3.77695 3.78176 3.78601 3.81239 3.82443 4.79188 4.80817 4.83299 4.85238 4.88499 4.88902 4.91446 4.92713 4.97767 5.18513 5.21850 5.23973 5.25790 5.26924 5.28948 5.32919 5.35473 5.48035 5.50417 5.50884 5.51708 5.52686 5.54160 5.55593 5.58379 5.60927 5.62656 49.71463 49.72104 49.74581 49.75641 49.77131 49.77326 49.79436 49.81760 49.83261 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 -0.711128 0.328291 0.381263 0.447783 0.332450 0.309599 -0.577967 0.315381 -0.527913 0.418627 0.317716 0.447433 -0.668447 0.337566 -0.651586 0.368957 -0.631383 0.311748 -0.875099 0.398812 0.548474 -0.664618 0.327839 0.359156 -0.742426 0.418101 0.345980 0.335392 1.00000 -2.9961 1.5937 -0.4810 3.4275 -16.8321 -24.0076 -43.7202 0.2306 -6.3218 3.4261 11.3545 4.1790 -15.5336 0.2306 -6.3218 3.4261 -29.5579 17.1130 16.8975 -52.8707 56.1175 -30.7214 -12.1311 4.0487 -19.3760 25.6982 -710.7561 -771.3353 -502.1231 -137.2910 -89.1805 24.6459 12.2103 -40.4604 21.9666 -34.6074 -213.5672 -169.7369 -30.3734 58.7100 16.5208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-192 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF64 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.660322 RMSD=1.885e-09 Dipole=0.330974,-1.2379687,0.4198695 Quadrupole=-3.6374422,2.3389399,1.2985022,4.0239574,7.7365432,-7.0366983 PG=C01 [X(H19O9)] 0 -2.438599303 -0.3633068471 -0.1157836709 0 -3.3101666971 -0.5521526829 0.2488930715 0 -2.1667694435 0.5420009822 0.1944172835 0 2.1612031974 0.5745021225 -0.053436061 0 0.2422233609 0.6197835636 3.4652056275 0 0.7440684763 -4.540320486 -0.0729612906 0 -1.267232437 1.9022738357 0.5690872075 0 -0.7597496867 2.2531468904 -0.1772662043 0 1.6224813518 0.0704821944 -0.7624120827 0 0.9700768299 -0.5502014649 -0.2751975134 0 -0.652173945 1.7837464818 1.3106981265 0 1.098002161 0.7446265828 -1.3237482417 0 0.4696030083 0.6679396533 2.5299680045 0 0.2675265572 -0.2016751867 2.1307394947 0 2.6921811036 1.3693057283 1.1273183496 0 2.0950866979 1.2366442163 1.8906894636 0 0.4983522322 -4.0036431267 0.6883105754 0 0.4508118836 -4.6013166238 1.4421123437 0 -0.0051396244 -1.3429048572 0.6337038897 0 -0.9443785391 -1.1986414105 0.3730694287 0 0.1575929741 -2.313718668 0.6637968396 0 -1.7094730281 0.0675150849 -2.7421338714 0 -2.3066442025 -0.0090208195 -3.4923608785 0 -2.1957509022 -0.1937327373 -1.9357165916 0 0.1521190698 1.7566871135 -2.0025731409 0 -0.5757634128 1.2342144527 -2.4383168916 0 0.5006404315 2.3835301436 -2.6466710452 0 3.6021599331 1.4218020868 1.4365792704 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:-2.4386,-.3633,-.1158;-3.3102,-.5522,.2489;-2.1668,.542,.1944;2.1612,.5745,-.0534;.2422,.6198,3.4652;.7441,-4.5403,-.073;-1.2672,1.9023,.5691;-.7598,2.2531,-.1773;1.6225,.0705,-.7624;.9701,-.5502,-.2752;-.6522,1.7837,1.3107;1.098,.7446,-1.3237;.4696,.6679,2.53;.2675,-.2017,2.1307;2.6922,1.3693,1.1273;2.0951,1.2366,1.8907;.4984,-4.0036,.6883;.4508,-4.6013,1.4421;-.0051,-1.3429,.6337;-.9444,-1.1986,.3731;.1576,-2.3137,.6638;-1.7095,.0675,-2.7421;-2.3066,-.009,-3.4924;-2.1958,-.1937,-1.9357;.1521,1.7567,-2.0026;-.5758,1.2342,-2.4383;.5006,2.3835,-2.6467;3.6022,1.4218,1.4366; 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/ CONF64 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 45 615.0262513131 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) -0.0256977219 0.000000 0.963474 0.000000 0.994836 1.583508 0.000000 4.694844 5.594340 4.335186 0.000000 4.580039 4.933313 4.062924 4.008163 0.000000 5.251538 5.696130 5.862974 5.307548 6.276715 0.000000 2.640834 3.209410 1.673286 3.728898 3.508666 6.779718 0.000000 3.109364 3.815225 2.246302 3.371224 4.115753 6.958703 0.968346 0.000000 4.135055 5.073601 3.936531 1.023183 4.481026 4.744097 3.671348 3.283511 0.000000 3.417516 4.312211 3.354586 1.653154 3.986132 4.001628 3.425347 3.295550 1.023845 0.000000 3.136240 3.694426 2.254332 3.352346 2.607040 6.622524 0.970738 1.563952 3.522374 3.254854 0.000000 3.897980 4.856623 3.606192 1.665242 4.866418 5.442463 3.243040 2.653544 1.022080 1.671049 3.329143 0.000000 4.064617 4.580239 3.524361 3.089372 0.963686 5.828940 2.895726 3.369467 3.539188 3.098918 1.997505 3.905367 0.000000 3.520811 4.057594 3.198155 2.993173 1.567238 4.889502 3.036584 3.522547 3.206290 2.530530 2.336711 3.676773 0.977982 0.000000 5.556272 6.363318 5.016387 1.519155 3.468399 6.337152 4.033935 3.794594 2.530273 2.935507 3.374922 2.989876 2.720146 3.058396 0.000000 5.209615 5.925543 4.639320 2.054855 2.508530 6.249360 3.673539 3.668761 2.936365 3.024819 2.860621 3.401304 1.836927 2.338025 0.978190 0.000000 4.745977 5.158555 5.292418 4.926934 5.399335 0.963293 6.165335 6.440455 4.468418 3.616232 5.933376 5.191727 5.021575 4.072940 5.820154 5.608555 0.000000 5.360640 5.653712 5.904421 5.652540 5.603240 1.544399 6.783107 7.146434 5.297022 4.430612 6.480963 6.053755 5.380413 4.456977 6.385230 6.081665 0.963167 0.000000 2.728199 3.420025 2.901463 2.973492 3.454090 3.359190 3.482562 3.762804 2.568259 1.550976 3.263882 3.066974 2.804406 1.902069 3.856849 3.555986 2.708508 3.388018 0.000000 1.780297 2.455671 2.134477 3.601470 3.778359 3.770493 3.123833 3.500257 3.080384 2.122702 3.139931 3.290410 3.183658 2.356281 4.515286 4.179968 3.169997 3.829831 0.985349 0.000000 3.339471 3.911600 3.711888 3.587575 4.057153 2.417545 4.451257 4.733410 3.140762 2.156811 4.226514 3.766720 3.531321 2.573856 4.494848 4.226609 1.724112 2.434103 0.984818 1.594447 0.000000 2.759520 3.448543 3.009583 4.740070 6.530328 5.863147 3.811312 3.501072 3.875723 3.694230 4.526453 3.217486 5.736196 5.265538 6.003489 6.107748 5.763399 6.631194 4.036127 3.448625 4.555938 0.000000 3.397676 3.911398 3.730352 5.668189 7.436387 6.444518 4.607471 4.301179 4.785078 4.623842 5.387083 4.106395 6.665903 6.187304 6.944744 7.064287 6.426743 7.282978 4.909234 4.267612 5.353293 0.961931 0.000000 1.843878 2.478489 2.253800 4.807932 5.981261 5.568233 3.395502 3.337884 4.003168 3.592612 4.102714 3.479056 5.271521 4.754352 5.976383 5.924411 5.353422 6.151489 3.566693 2.811809 4.097565 0.977254 1.571483 0.000000 3.842678 4.731518 3.417524 3.038604 5.585452 6.612572 2.940951 2.099934 2.557978 2.995766 3.409602 1.542649 4.672269 4.575235 4.049469 4.382130 6.367271 7.237354 4.072120 3.947145 4.865980 2.620263 3.373827 3.053048 0.000000 3.378815 4.229559 3.153054 3.689697 5.991511 6.378253 3.157358 2.486850 2.999202 3.202007 3.789847 2.069650 5.108553 4.863044 4.838540 5.086624 6.193922 7.082726 4.050243 3.736115 4.769565 1.654929 2.377518 2.217205 0.996325 0.000000 4.752855 5.614693 4.310231 3.571403 6.366523 7.390734 3.701092 2.775526 3.187342 3.801452 4.165272 2.189285 5.453605 5.437029 4.480457 4.944213 7.205421 8.093746 4.990290 4.902945 5.756824 3.202755 3.784222 3.797139 0.963982 1.588390 0.000000 6.487466 7.286107 5.966369 2.239290 4.005962 6.781910 4.969344 4.724604 3.252807 3.707673 4.271558 3.787978 3.402458 3.773237 0.962528 1.584856 6.295156 6.797719 4.615282 5.354324 5.139684 6.892690 7.826600 6.899138 4.882899 5.701320 5.217018 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:.9908,1.6668,1.5174;1.0485,2.1782,2.3319;1.2179,.7224,1.7324;-.6223,-1.6307,-1.4094;-1.9526,-1.7371,2.3701;-3.0704,3.0778,-1.4984;1.3885,-.9403,1.654;1.8439,-1.2494,.8573;-.2247,-.7156,-1.6362;-.6111,-.0355,-.9757;.5545,-1.4321,1.7233;.7908,-.7577,-1.5282;-1.4304,-1.5975,1.5722;-1.6113,-.6904,1.2546;-1.141,-2.9167,-.7889;-1.4322,-2.7302,.1261;-3.1157,2.5573,-.6891;-3.9409,2.7969,-.2541;-1.222,.8194,.1652;-.529,1.3161,.659;-1.9097,1.4619,-.125;2.5953,1.7821,-.7248;3.3075,2.4159,-.8524;2.1463,1.9914,.1176;2.2843,-.7859,-1.1429;2.5839,.1601,-1.0532;2.9167,-1.2508,-1.7025;-1.7314,-3.5634,-1.1884; 0.6898949 0.6359878 0.4863425 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= 2.25D-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 -688.660321959986 -688.660321960 1 6.864457726109e+02 -2.845762426856e+03 8.556557786940e+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. PT1399.800S Tue Aug 1 12:24:30 2023 -19.31866 -19.27878 -19.27860 -19.27836 -19.27696 -19.27393 -19.26604 -19.25602 -19.24927 -1.22569 -1.17324 -1.17040 -1.16806 -1.16261 -1.15844 -1.14976 -1.14167 -1.13304 -0.72822 -0.72285 -0.70177 -0.69628 -0.69505 -0.68691 -0.68637 -0.67712 -0.66750 -0.66383 -0.59490 -0.57641 -0.56068 -0.54839 -0.54599 -0.53293 -0.52286 -0.51985 -0.50716 -0.48374 -0.47911 -0.47776 -0.47095 -0.46879 -0.46652 -0.45112 -0.44506 -0.13180 -0.10382 -0.09931 -0.08658 -0.07095 -0.05889 -0.04754 -0.03346 -0.02314 -0.01688 -0.01229 -0.00582 -0.00201 0.00632 0.01455 0.02265 0.02697 0.03161 0.03564 0.04312 0.05001 0.05872 0.06656 0.06827 0.07307 0.08134 0.08916 0.09622 0.09985 0.10396 0.10615 0.11333 0.11714 0.12542 0.12772 0.13377 0.13889 0.13981 0.14669 0.15481 0.15852 0.16364 0.16573 0.17461 0.17803 0.19856 0.21331 0.24026 0.24330 0.26429 0.30039 0.30555 0.31635 0.33861 0.36085 0.36858 0.36936 0.39116 0.39554 0.39825 0.40239 0.41174 0.41854 0.42884 0.44095 0.45120 0.45649 0.47429 0.48676 0.50126 0.50729 0.51563 0.55653 0.56427 0.76178 0.77168 0.78121 0.78737 0.80551 0.81176 0.83891 0.84379 0.84927 0.85411 0.87211 0.88590 0.89330 0.89961 0.90645 0.90798 0.91846 0.92519 0.93265 0.94164 0.95095 0.95671 0.96972 0.97525 0.99358 1.01960 1.03040 1.06149 1.08356 1.11624 1.12267 1.13263 1.14583 1.15441 1.16935 1.17729 1.19136 1.20291 1.22026 1.23022 1.24244 1.26776 1.27037 1.28654 1.30133 1.30631 1.31219 1.34064 1.35231 1.36453 1.37666 1.38364 1.39463 1.42298 1.43166 1.44612 1.45516 1.46701 1.47450 1.48992 1.50830 1.54263 1.55294 1.56449 1.58309 1.62952 1.63923 1.64618 1.67509 1.69392 1.74125 1.75636 1.78292 1.84223 1.88542 1.88845 1.89700 1.90449 1.91989 1.94388 1.97570 2.00022 2.09582 2.10604 2.10652 2.13564 2.14253 2.15550 2.17075 2.20216 2.21748 2.23716 2.24877 2.28294 2.33288 2.33565 2.36849 2.40376 2.41291 2.42959 2.47433 2.50333 2.50790 2.53383 2.57573 2.59629 2.61353 2.63442 2.65504 2.68933 2.72296 2.72845 2.92845 2.93558 2.95307 2.96539 2.98184 2.98424 2.99481 2.99776 3.00926 3.01926 3.02098 3.03202 3.03539 3.04766 3.07109 3.09877 3.13189 3.14239 3.15802 3.16125 3.18045 3.18442 3.19614 3.20908 3.21917 3.22136 3.44529 3.54824 3.55717 3.56753 3.57145 3.57664 3.59438 3.61698 3.64051 3.68119 3.69746 3.72168 3.76074 3.76445 3.77695 3.78176 3.78601 3.81239 3.82443 4.79188 4.80817 4.83299 4.85238 4.88499 4.88902 4.91446 4.92713 4.97767 5.18513 5.21850 5.23973 5.25790 5.26924 5.28948 5.32919 5.35473 5.48035 5.50417 5.50884 5.51708 5.52686 5.54160 5.55593 5.58379 5.60927 5.62656 49.71463 49.72104 49.74581 49.75641 49.77131 49.77326 49.79436 49.81760 49.83261 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 -0.711128 0.328291 0.381263 0.447783 0.332450 0.309599 -0.577967 0.315381 -0.527913 0.418627 0.317716 0.447433 -0.668447 0.337566 -0.651586 0.368957 -0.631383 0.311748 -0.875099 0.398812 0.548474 -0.664618 0.327839 0.359156 -0.742426 0.418101 0.345980 0.335392 1.00000 -2.9961 1.5937 -0.4810 3.4275 -16.8321 -24.0076 -43.7202 0.2306 -6.3218 3.4261 11.3545 4.1790 -15.5336 0.2306 -6.3218 3.4261 -29.5579 17.1130 16.8975 -52.8707 56.1175 -30.7214 -12.1311 4.0487 -19.3760 25.6982 -710.7561 -771.3353 -502.1231 -137.2910 -89.1805 24.6459 12.2103 -40.4604 21.9666 -34.6074 -213.5672 -169.7369 -30.3734 58.7100 16.5208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-192 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF64 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.660322 RMSD=1.884e-09 Dipole=0.330974,-1.2379687,0.4198695 Quadrupole=-3.6374422,2.3389399,1.2985022,4.0239574,7.7365432,-7.0366983 PG=C01 [X(H19O9)] 0 -2.438599303 -0.3633068471 -0.1157836709 0 -3.3101666971 -0.5521526829 0.2488930715 0 -2.1667694435 0.5420009822 0.1944172835 0 2.1612031974 0.5745021225 -0.053436061 0 0.2422233609 0.6197835636 3.4652056275 0 0.7440684763 -4.540320486 -0.0729612906 0 -1.267232437 1.9022738357 0.5690872075 0 -0.7597496867 2.2531468904 -0.1772662043 0 1.6224813518 0.0704821944 -0.7624120827 0 0.9700768299 -0.5502014649 -0.2751975134 0 -0.652173945 1.7837464818 1.3106981265 0 1.098002161 0.7446265828 -1.3237482417 0 0.4696030083 0.6679396533 2.5299680045 0 0.2675265572 -0.2016751867 2.1307394947 0 2.6921811036 1.3693057283 1.1273183496 0 2.0950866979 1.2366442163 1.8906894636 0 0.4983522322 -4.0036431267 0.6883105754 0 0.4508118836 -4.6013166238 1.4421123437 0 -0.0051396244 -1.3429048572 0.6337038897 0 -0.9443785391 -1.1986414105 0.3730694287 0 0.1575929741 -2.313718668 0.6637968396 0 -1.7094730281 0.0675150849 -2.7421338714 0 -2.3066442025 -0.0090208195 -3.4923608785 0 -2.1957509022 -0.1937327373 -1.9357165916 0 0.1521190698 1.7566871135 -2.0025731409 0 -0.5757634128 1.2342144527 -2.4383168916 0 0.5006404315 2.3835301436 -2.6466710452 0 3.6021599331 1.4218020868 1.4365792704 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:-2.4386,-.3633,-.1158;-3.3102,-.5522,.2489;-2.1668,.542,.1944;2.1612,.5745,-.0534;.2422,.6198,3.4652;.7441,-4.5403,-.073;-1.2672,1.9023,.5691;-.7598,2.2531,-.1773;1.6225,.0705,-.7624;.9701,-.5502,-.2752;-.6522,1.7837,1.3107;1.098,.7446,-1.3237;.4696,.6679,2.53;.2675,-.2017,2.1307;2.6922,1.3693,1.1273;2.0951,1.2366,1.8907;.4984,-4.0036,.6883;.4508,-4.6013,1.4421;-.0051,-1.3429,.6337;-.9444,-1.1986,.3731;.1576,-2.3137,.6638;-1.7095,.0675,-2.7421;-2.3066,-.009,-3.4924;-2.1958,-.1937,-1.9357;.1521,1.7567,-2.0026;-.5758,1.2342,-2.4383;.5006,2.3835,-2.6467;3.6022,1.4218,1.4366; 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/ CONF64 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 45 615.0262513131 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) -0.0256977219 0.000000 0.963474 0.000000 0.994836 1.583508 0.000000 4.694844 5.594340 4.335186 0.000000 4.580039 4.933313 4.062924 4.008163 0.000000 5.251538 5.696130 5.862974 5.307548 6.276715 0.000000 2.640834 3.209410 1.673286 3.728898 3.508666 6.779718 0.000000 3.109364 3.815225 2.246302 3.371224 4.115753 6.958703 0.968346 0.000000 4.135055 5.073601 3.936531 1.023183 4.481026 4.744097 3.671348 3.283511 0.000000 3.417516 4.312211 3.354586 1.653154 3.986132 4.001628 3.425347 3.295550 1.023845 0.000000 3.136240 3.694426 2.254332 3.352346 2.607040 6.622524 0.970738 1.563952 3.522374 3.254854 0.000000 3.897980 4.856623 3.606192 1.665242 4.866418 5.442463 3.243040 2.653544 1.022080 1.671049 3.329143 0.000000 4.064617 4.580239 3.524361 3.089372 0.963686 5.828940 2.895726 3.369467 3.539188 3.098918 1.997505 3.905367 0.000000 3.520811 4.057594 3.198155 2.993173 1.567238 4.889502 3.036584 3.522547 3.206290 2.530530 2.336711 3.676773 0.977982 0.000000 5.556272 6.363318 5.016387 1.519155 3.468399 6.337152 4.033935 3.794594 2.530273 2.935507 3.374922 2.989876 2.720146 3.058396 0.000000 5.209615 5.925543 4.639320 2.054855 2.508530 6.249360 3.673539 3.668761 2.936365 3.024819 2.860621 3.401304 1.836927 2.338025 0.978190 0.000000 4.745977 5.158555 5.292418 4.926934 5.399335 0.963293 6.165335 6.440455 4.468418 3.616232 5.933376 5.191727 5.021575 4.072940 5.820154 5.608555 0.000000 5.360640 5.653712 5.904421 5.652540 5.603240 1.544399 6.783107 7.146434 5.297022 4.430612 6.480963 6.053755 5.380413 4.456977 6.385230 6.081665 0.963167 0.000000 2.728199 3.420025 2.901463 2.973492 3.454090 3.359190 3.482562 3.762804 2.568259 1.550976 3.263882 3.066974 2.804406 1.902069 3.856849 3.555986 2.708508 3.388018 0.000000 1.780297 2.455671 2.134477 3.601470 3.778359 3.770493 3.123833 3.500257 3.080384 2.122702 3.139931 3.290410 3.183658 2.356281 4.515286 4.179968 3.169997 3.829831 0.985349 0.000000 3.339471 3.911600 3.711888 3.587575 4.057153 2.417545 4.451257 4.733410 3.140762 2.156811 4.226514 3.766720 3.531321 2.573856 4.494848 4.226609 1.724112 2.434103 0.984818 1.594447 0.000000 2.759520 3.448543 3.009583 4.740070 6.530328 5.863147 3.811312 3.501072 3.875723 3.694230 4.526453 3.217486 5.736196 5.265538 6.003489 6.107748 5.763399 6.631194 4.036127 3.448625 4.555938 0.000000 3.397676 3.911398 3.730352 5.668189 7.436387 6.444518 4.607471 4.301179 4.785078 4.623842 5.387083 4.106395 6.665903 6.187304 6.944744 7.064287 6.426743 7.282978 4.909234 4.267612 5.353293 0.961931 0.000000 1.843878 2.478489 2.253800 4.807932 5.981261 5.568233 3.395502 3.337884 4.003168 3.592612 4.102714 3.479056 5.271521 4.754352 5.976383 5.924411 5.353422 6.151489 3.566693 2.811809 4.097565 0.977254 1.571483 0.000000 3.842678 4.731518 3.417524 3.038604 5.585452 6.612572 2.940951 2.099934 2.557978 2.995766 3.409602 1.542649 4.672269 4.575235 4.049469 4.382130 6.367271 7.237354 4.072120 3.947145 4.865980 2.620263 3.373827 3.053048 0.000000 3.378815 4.229559 3.153054 3.689697 5.991511 6.378253 3.157358 2.486850 2.999202 3.202007 3.789847 2.069650 5.108553 4.863044 4.838540 5.086624 6.193922 7.082726 4.050243 3.736115 4.769565 1.654929 2.377518 2.217205 0.996325 0.000000 4.752855 5.614693 4.310231 3.571403 6.366523 7.390734 3.701092 2.775526 3.187342 3.801452 4.165272 2.189285 5.453605 5.437029 4.480457 4.944213 7.205421 8.093746 4.990290 4.902945 5.756824 3.202755 3.784222 3.797139 0.963982 1.588390 0.000000 6.487466 7.286107 5.966369 2.239290 4.005962 6.781910 4.969344 4.724604 3.252807 3.707673 4.271558 3.787978 3.402458 3.773237 0.962528 1.584856 6.295156 6.797719 4.615282 5.354324 5.139684 6.892690 7.826600 6.899138 4.882899 5.701320 5.217018 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:.9908,1.6668,1.5174;1.0485,2.1782,2.3319;1.2179,.7224,1.7324;-.6223,-1.6307,-1.4094;-1.9526,-1.7371,2.3701;-3.0704,3.0778,-1.4984;1.3885,-.9403,1.654;1.8439,-1.2494,.8573;-.2247,-.7156,-1.6362;-.6111,-.0355,-.9757;.5545,-1.4321,1.7233;.7908,-.7577,-1.5282;-1.4304,-1.5975,1.5722;-1.6113,-.6904,1.2546;-1.141,-2.9167,-.7889;-1.4322,-2.7302,.1261;-3.1157,2.5573,-.6891;-3.9409,2.7969,-.2541;-1.222,.8194,.1652;-.529,1.3161,.659;-1.9097,1.4619,-.125;2.5953,1.7821,-.7248;3.3075,2.4159,-.8524;2.1463,1.9914,.1176;2.2843,-.7859,-1.1429;2.5839,.1601,-1.0532;2.9167,-1.2508,-1.7025;-1.7314,-3.5634,-1.1884; 0.6898949 0.6359878 0.4863425 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= 1.27D-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 -688.668166031925 -688.686695625041 -0.018529593116 -688.686783080922 -0.000087455881 -688.686824345059 -0.000041264137 -688.686835038874 -0.000010693815 -688.686835245183 -0.000000206308 -688.686835288274 -0.000000043091 -688.686835290676 -0.000000002402 -688.686835290732 -0.000000000056 -688.686835290756 -0.000000000025 -688.686835291 10 6.863787078951e+02 -2.845793673625e+03 8.557275768479e+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. PT1415.300S Tue Aug 1 12:27:27 2023 -19.31855 -19.27845 -19.27837 -19.27766 -19.27632 -19.27342 -19.26530 -19.25589 -19.24971 -1.22462 -1.17183 -1.16926 -1.16692 -1.16124 -1.15696 -1.14856 -1.14061 -1.13197 -0.72703 -0.72177 -0.70039 -0.69503 -0.69387 -0.68533 -0.68470 -0.67577 -0.66622 -0.66305 -0.59476 -0.57623 -0.56047 -0.54830 -0.54584 -0.53294 -0.52282 -0.52050 -0.50758 -0.48415 -0.47912 -0.47792 -0.47119 -0.46919 -0.46633 -0.45182 -0.44602 -0.13246 -0.10442 -0.10041 -0.08778 -0.07204 -0.06009 -0.04841 -0.03479 -0.02432 -0.01723 -0.01297 -0.00612 -0.00269 0.00591 0.01312 0.02126 0.02562 0.02977 0.03470 0.04113 0.04823 0.05560 0.06410 0.06577 0.07111 0.07803 0.08652 0.09203 0.09591 0.10084 0.10184 0.10948 0.11421 0.12267 0.12461 0.12978 0.13463 0.13566 0.14402 0.14916 0.15460 0.15977 0.16310 0.16672 0.17345 0.19151 0.20096 0.23099 0.23630 0.25395 0.27519 0.28756 0.30096 0.32573 0.33361 0.34319 0.34766 0.35940 0.36574 0.37246 0.37602 0.37787 0.38265 0.38579 0.39997 0.40855 0.41808 0.42278 0.43446 0.44720 0.45823 0.47085 0.48025 0.48234 0.49789 0.50486 0.50859 0.51361 0.52503 0.52736 0.53697 0.55511 0.56501 0.57489 0.59601 0.60613 0.61621 0.62079 0.62595 0.63840 0.64592 0.66522 0.67200 0.68798 0.69391 0.69661 0.70703 0.71324 0.71788 0.72682 0.72979 0.74533 0.75249 0.76529 0.76836 0.77740 0.78232 0.79053 0.79811 0.80652 0.81655 0.82179 0.83531 0.83777 0.85385 0.85783 0.85967 0.86728 0.86973 0.88288 0.89093 0.89756 0.90981 0.92200 0.92671 0.92812 0.94457 0.95229 0.96037 0.97227 0.98176 0.98949 0.99735 1.00516 1.00970 1.01900 1.02094 1.02684 1.03868 1.04130 1.05780 1.05995 1.06201 1.07820 1.08260 1.09634 1.10329 1.10899 1.13202 1.13635 1.15071 1.15547 1.15878 1.17300 1.18233 1.19511 1.20847 1.22633 1.22917 1.24128 1.24801 1.25215 1.26512 1.28616 1.29168 1.31854 1.32319 1.34133 1.35003 1.36213 1.37043 1.37526 1.38278 1.39408 1.40227 1.42402 1.43150 1.44428 1.44996 1.46165 1.46715 1.49874 1.50560 1.51496 1.52120 1.53692 1.57256 1.57735 1.60215 1.60983 1.62224 1.63742 1.69550 1.70615 1.71807 1.75273 1.76044 1.79885 1.82165 1.84621 1.87868 1.90318 1.98623 1.99146 2.03163 2.06588 2.07401 2.10205 2.10819 2.16069 2.17861 2.19376 2.54498 2.56002 2.56966 2.59281 2.60219 2.61474 2.62676 2.63567 2.65530 2.67637 2.70310 2.74085 2.76335 2.77358 2.79675 2.83094 2.88717 2.89312 2.90767 2.92025 2.94480 3.01168 3.02316 3.02532 3.04534 3.06593 3.09352 3.09639 3.10488 3.12129 3.13113 3.14007 3.15115 3.15416 3.15999 3.17561 3.19328 3.20023 3.20703 3.22331 3.24425 3.25511 3.26539 3.26828 3.27912 3.29730 3.30777 3.31129 3.31584 3.32642 3.33224 3.34249 3.35586 3.36329 3.36976 3.38073 3.38971 3.39672 3.40558 3.41640 3.43309 3.44783 3.46902 3.53377 3.56583 3.63125 3.66600 3.67792 3.70689 3.72759 3.73840 3.75740 3.78746 3.81984 3.83962 3.85948 3.86777 3.88283 3.90171 3.92026 3.94369 3.95270 3.95593 3.98869 3.99610 4.00539 4.01400 4.03394 4.04021 4.08251 4.10008 4.11723 4.14981 4.18169 4.21372 4.23517 4.24755 4.26582 4.27560 4.28648 4.31212 4.32532 4.44109 4.47399 4.49784 4.50024 4.50470 4.52744 4.55762 4.57679 4.61327 4.64792 4.65283 4.69231 4.70108 4.70847 4.72912 4.74346 4.77551 4.77733 4.78140 4.84335 4.90400 4.95648 4.96077 4.96747 4.99783 5.01569 5.01997 5.02813 5.04219 5.05675 5.06915 5.08218 5.08595 5.09354 5.10174 5.10275 5.10906 5.11148 5.12221 5.13470 5.14549 5.14882 5.15912 5.18826 5.19250 5.20767 5.20954 5.23398 5.25025 5.26363 5.27966 5.28665 5.29439 5.30832 5.31544 5.32405 5.33055 5.35402 5.36859 5.37268 5.38131 5.39785 5.41522 5.41622 5.42152 5.44183 5.44421 5.44959 5.45728 5.46111 5.47135 5.47717 5.49410 5.50376 5.52255 5.52792 5.53256 5.54296 5.62228 5.63104 5.63628 5.63967 5.65229 5.66163 5.66810 5.66993 5.69374 5.71869 5.74947 5.76444 6.59269 6.60377 6.78536 6.79442 6.81125 6.83475 6.84420 6.85587 6.86811 6.87521 6.88045 6.88589 6.89072 6.90298 6.92180 6.93492 6.95854 6.96583 7.03711 14.18910 14.20253 14.21001 14.21989 14.22629 14.22838 14.23251 14.24679 14.26126 14.26162 14.27430 14.28251 14.29028 14.29422 14.30053 14.30584 14.31785 14.32261 14.32732 14.33926 14.34715 14.35556 14.35858 14.36479 14.37262 14.39179 14.39860 14.53310 14.54034 14.54978 14.55106 14.55734 14.56244 14.57230 14.58663 14.71758 14.72842 14.88230 14.88938 14.90168 14.90856 14.91619 14.94267 14.95325 14.95553 49.83505 49.84142 49.87674 49.87853 49.90105 49.91207 49.91618 49.93370 49.94465 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 -0.728955 0.281586 0.447508 0.518562 0.288123 0.250214 -0.535790 0.263547 -0.694090 0.523395 0.291566 0.527525 -0.616196 0.347084 -0.618129 0.362522 -0.505649 0.251819 -0.866755 0.412416 0.507149 -0.618525 0.260191 0.365781 -0.717656 0.447640 0.289521 0.265595 1.00000 -2.8592 1.4607 -0.5475 3.2571 -17.4882 -24.0478 -43.2270 0.1583 -6.1505 3.3684 10.7661 4.2065 -14.9726 0.1583 -6.1505 3.3684 -28.1520 15.1992 16.3889 -51.0969 54.3347 -29.9120 -11.3663 3.4353 -19.2415 24.7135 -721.2964 -773.5209 -498.0072 -134.0511 -89.0287 26.3785 14.5639 -38.3001 20.5924 -43.3390 -213.3899 -168.7834 -29.5012 56.1671 16.9070 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-192 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF64 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6868353 RMSD=1.127e-09 Dipole=0.3530068,-1.1704284,0.3841161 Quadrupole=-3.5081711,2.3011263,1.2070448,4.0141164,7.4043533,-6.7536603 PG=C01 [X(H19O9)] 0 -2.438599303 -0.3633068471 -0.1157836709 0 -3.3101666971 -0.5521526829 0.2488930715 0 -2.1667694435 0.5420009822 0.1944172835 0 2.1612031974 0.5745021225 -0.053436061 0 0.2422233609 0.6197835636 3.4652056275 0 0.7440684763 -4.540320486 -0.0729612906 0 -1.267232437 1.9022738357 0.5690872075 0 -0.7597496867 2.2531468904 -0.1772662043 0 1.6224813518 0.0704821944 -0.7624120827 0 0.9700768299 -0.5502014649 -0.2751975134 0 -0.652173945 1.7837464818 1.3106981265 0 1.098002161 0.7446265828 -1.3237482417 0 0.4696030083 0.6679396533 2.5299680045 0 0.2675265572 -0.2016751867 2.1307394947 0 2.6921811036 1.3693057283 1.1273183496 0 2.0950866979 1.2366442163 1.8906894636 0 0.4983522322 -4.0036431267 0.6883105754 0 0.4508118836 -4.6013166238 1.4421123437 0 -0.0051396244 -1.3429048572 0.6337038897 0 -0.9443785391 -1.1986414105 0.3730694287 0 0.1575929741 -2.313718668 0.6637968396 0 -1.7094730281 0.0675150849 -2.7421338714 0 -2.3066442025 -0.0090208195 -3.4923608785 0 -2.1957509022 -0.1937327373 -1.9357165916 0 0.1521190698 1.7566871135 -2.0025731409 0 -0.5757634128 1.2342144527 -2.4383168916 0 0.5006404315 2.3835301436 -2.6466710452 0 3.6021599331 1.4218020868 1.4365792704