Gaussian 16 GINC-CIBELES2-185 LAMSABHI Optimization basicity/ CONF6 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:-2.2357,-.9621,-.2255;-2.4844,-.0123,-.1327;-3.0286,-1.4847,-.0776;2.2805,.4786,.3152;-.7158,2.3761,2.8865;.9923,-2.0223,-1.3741;-2.3935,1.6737,.138;-3.1541,2.255,.051;1.411,.9146,.6694;.8381,.169,1.0512;-2.0556,1.7685,1.0607;.8831,1.3092,-.1443;-1.3281,1.7052,2.5751;-1.0445,.8743,2.9662;3.3247,-.3391,-.3278;2.9134,-1.2069,-.5309;1.6341,-2.4014,-.7439;1.8657,-3.2724,-1.0746;-.043,-1.0536,1.4836;-.8622,-1.1186,.9536;.4599,-1.8509,1.2779;-.3397,-1.0547,-2.2098;-1.1361,-1.1546,-1.6535;-.5903,-1.2844,-3.1084;.0526,1.6829,-1.2686;-.8449,1.8907,-.9541;-.0316,.9089,-1.8485;4.1696,-.4898,.1025; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228793/Gau-5723.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228793/" 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/ CONF6 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 11 12 13 15 15 16 17 19 19 22 22 25 25 2 3 20 23 7 9 15 13 17 22 8 11 26 10 12 19 13 25 14 16 28 17 18 20 21 23 24 26 27 0.9862 0.961 1.8169 1.8126 1.7101 1.0352 1.4739 0.9602 0.9761 1.8463 0.9612 0.9871 1.9074 1.0149 1.0471 1.5678 1.6814 1.4469 0.9611 0.9816 0.96 1.7631 0.9601 0.9779 0.9648 0.9766 0.9608 0.9735 0.9708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 20 1 2 2 2 8 8 11 4 4 10 5 5 11 4 4 16 15 6 6 16 10 10 20 6 6 23 1 12 12 26 7 1 1 1 1 1 1 2 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 23 25 25 25 26 3 20 23 20 23 23 7 8 11 26 11 26 26 10 12 12 11 14 14 16 28 28 17 16 18 18 20 21 21 23 24 24 22 26 27 27 25 107.5305 102.2701 109.231 118.4875 124.333 92.4905 161.9991 122.6728 105.1209 93.7094 107.2985 121.4536 104.263 107.0612 108.4408 106.5366 122.8011 106.4957 121.7859 106.4955 120.9967 108.8298 158.1179 106.9771 106.7703 118.7663 111.9083 107.0192 105.4354 106.0748 119.0925 107.1971 158.8537 109.4705 107.9424 106.4476 155.4046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 17 9 7 9 1 9 17 9 7 9 1 4 6 10 11 12 20 4 6 10 11 12 20 15 22 19 13 25 19 15 22 19 13 25 19 6 4 5 4 1 5 6 4 5 4 1 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 167.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.5787 185.0594 172.454 172.4935 174.8956 179.6291 189.636 176.2212 185.8433 182.516 191.0481 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3 20 23 2 2 3 3 23 23 2 3 20 1 1 1 2 2 8 8 26 26 10 10 12 12 4 4 12 12 4 4 10 10 16 16 18 18 2 8 11 4 28 15 15 6 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 7 7 7 15 15 16 16 22 22 25 25 2 2 2 19 19 19 19 19 19 23 23 23 7 7 7 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 22 22 22 22 26 26 26 16 16 17 17 23 23 26 26 7 7 7 10 21 10 21 10 21 22 22 22 8 11 26 5 14 5 14 5 14 16 28 16 28 20 21 20 21 26 27 26 27 23 24 23 24 25 25 25 17 17 6 18 1 1 7 7 155.999 30.5068 -66.5566 -48.9902 -162.5696 -167.3233 79.0973 60.5705 -53.0089 64.5237 -166.8249 -39.3904 178.449 -58.9214 46.9371 145.8619 6.1797 -81.7793 138.5384 49.9138 -89.7685 26.9397 -96.4548 -84.3159 152.2896 -116.1781 -2.5697 -2.1363 111.4721 166.4167 52.6877 53.4106 -60.3184 -124.6065 113.8841 103.346 -18.1634 -49.1968 178.4413 57.4337 12.4678 144.415 54.8589 175.6399 69.4893 -162.277 -37.4894 78.9377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 630.1609910214 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.24D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 28 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00170 0.00267 0.00317 0.00440 0.00562 0.00624 0.00698 0.00779 0.00949 0.01189 0.01420 0.01692 0.01760 0.02360 0.02435 0.02569 0.02791 0.02928 0.03281 0.03386 0.03835 0.03883 0.04190 0.04379 0.04716 0.04777 0.05355 0.05686 0.05977 0.06079 0.06244 0.06391 0.06605 0.06861 0.07093 0.07926 0.08126 0.08392 0.08587 0.09252 0.10294 0.10794 0.11274 0.11381 0.11846 0.12348 0.12726 0.12938 0.13823 0.14217 0.14707 0.15048 0.15346 0.17288 0.17888 0.18162 0.19441 0.31384 0.38277 0.40965 0.43739 0.49272 0.49969 0.50111 0.50800 0.51063 0.52085 0.52649 0.53661 0.54737 0.55204 0.55283 0.55359 0.55447 0.55474 0.55933 0.59163 -1.75356425e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.86169 1.82200 3.49297 3.43960 3.34223 1.92087 2.91937 1.81883 1.85194 3.52250 1.82172 1.86343 3.55838 1.90089 1.98889 3.09762 3.29380 2.73100 1.82818 1.84498 1.81808 3.53442 1.82167 1.85072 1.83853 1.85278 1.82278 1.84655 1.84288 1.87453 1.77373 1.94563 2.09078 2.16387 1.56979 2.74440 2.16544 1.78266 1.61565 1.87633 2.09334 1.89408 1.86011 1.91149 1.81896 2.25687 1.87710 2.14675 1.93809 2.27200 1.91702 2.62248 1.87755 1.86511 2.07911 2.01913 1.79589 1.82680 1.85525 2.06476 1.87287 2.70910 1.91369 1.89804 1.86360 2.75300 2.89519 2.92553 3.29206 2.94033 2.96740 3.12006 3.17166 3.35860 3.02068 3.36083 3.16808 3.33576 2.68281 0.47338 -1.17736 -0.83811 -2.75966 -2.90512 1.45652 1.10637 -0.81518 1.19636 -2.80479 -0.59234 3.11056 -1.05859 0.85374 -2.59664 0.46735 -0.30102 2.76298 2.05654 -1.16266 0.41429 -2.05803 -1.47480 2.33608 -2.05287 -0.11215 -0.08000 1.86073 2.89134 0.90020 0.94702 -1.04412 -2.34003 1.81710 1.59175 -0.53431 -0.92547 3.04868 0.88464 0.27222 2.90566 0.98747 3.11075 1.17242 -2.88580 -0.73027 1.32314 -0.00001 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00004 0.00003 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00004 -0.00001 -0.00027 0.00001 0.00039 -0.00003 0.00008 -0.00001 -0.00002 -0.00017 -0.00001 0.00001 -0.00042 0.00003 -0.00000 -0.00011 -0.00018 -0.00001 -0.00001 -0.00003 -0.00001 0.00012 -0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00001 -0.00005 0.00014 0.00003 -0.00002 -0.00012 -0.00012 -0.00007 0.00004 -0.00018 0.00002 0.00015 0.00004 0.00006 0.00015 -0.00006 -0.00014 0.00005 0.00001 -0.00007 -0.00013 0.00001 0.00014 -0.00009 0.00006 -0.00010 0.00009 0.00004 0.00005 0.00017 0.00005 0.00001 -0.00001 0.00010 -0.00016 0.00014 0.00043 -0.00011 0.00013 -0.00023 -0.00023 -0.00018 0.00003 0.00015 0.00014 -0.00015 -0.00006 -0.00011 -0.00026 -0.00014 -0.00016 -0.00004 -0.00033 -0.00052 -0.00030 -0.00049 -0.00020 -0.00039 0.00019 0.00035 0.00027 -0.00008 -0.00007 -0.00007 0.00161 0.00012 0.00162 0.00013 0.00179 0.00030 0.00002 0.00047 0.00005 0.00050 0.00015 0.00029 0.00033 0.00047 -0.00014 -0.00023 -0.00020 -0.00030 0.00002 -0.00014 0.00013 -0.00004 -0.00018 -0.00002 -0.00020 -0.00004 -0.00035 -0.00008 -0.00015 -0.00011 0.00006 0.00012 0.00007 -0.00000 -0.00000 -0.00061 -0.00031 0.00004 -0.00000 -0.00003 0.00001 -0.00001 -0.00014 -0.00000 0.00003 -0.00047 -0.00006 -0.00010 0.00027 -0.00042 0.00021 0.00001 0.00001 -0.00000 -0.00027 -0.00002 0.00004 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00012 0.00003 -0.00010 -0.00008 -0.00002 -0.00012 0.00012 -0.00018 0.00007 0.00014 -0.00004 0.00005 0.00003 -0.00005 -0.00021 -0.00009 0.00030 -0.00012 -0.00021 -0.00003 0.00026 -0.00010 0.00001 -0.00007 0.00006 0.00025 0.00005 0.00016 0.00009 -0.00000 0.00003 0.00004 -0.00008 -0.00011 0.00025 0.00001 -0.00013 0.00023 -0.00022 -0.00016 0.00013 -0.00017 -0.00005 -0.00015 0.00008 0.00012 -0.00011 -0.00001 -0.00006 -0.00001 0.00015 -0.00017 0.00005 -0.00028 0.00026 -0.00007 0.00021 0.00029 0.00022 -0.00006 0.00006 -0.00001 -0.00044 -0.00045 -0.00044 -0.00045 -0.00025 -0.00026 -0.00016 0.00047 -0.00014 0.00050 -0.00004 0.00012 -0.00008 0.00008 -0.00022 -0.00004 -0.00021 -0.00003 0.00009 -0.00015 0.00028 0.00004 -0.00040 -0.00018 -0.00035 0.00010 -0.00049 0.00006 -0.00006 -0.00013 0.00007 0.00028 0.00015 -0.00004 -0.00001 -0.00088 -0.00030 0.00043 -0.00003 0.00005 -0.00000 -0.00003 -0.00031 -0.00001 0.00004 -0.00089 -0.00003 -0.00011 0.00016 -0.00060 0.00020 -0.00000 -0.00001 -0.00001 -0.00015 -0.00003 0.00005 -0.00007 -0.00002 -0.00001 0.00001 -0.00003 0.00004 -0.00003 0.00025 0.00006 -0.00012 -0.00020 -0.00014 -0.00019 0.00015 -0.00036 0.00009 0.00028 -0.00001 0.00011 0.00018 -0.00012 -0.00035 -0.00005 0.00031 -0.00019 -0.00034 -0.00002 0.00040 -0.00019 0.00007 -0.00017 0.00014 0.00029 0.00009 0.00033 0.00013 0.00001 0.00003 0.00015 -0.00024 0.00003 0.00068 -0.00009 0.00000 0.00000 -0.00045 -0.00034 0.00016 -0.00001 0.00010 -0.00031 0.00002 0.00002 -0.00037 -0.00015 -0.00022 -0.00005 -0.00018 -0.00070 -0.00025 -0.00077 0.00006 -0.00046 0.00040 0.00064 0.00049 -0.00014 -0.00000 -0.00008 0.00117 -0.00033 0.00118 -0.00033 0.00154 0.00004 -0.00014 0.00094 -0.00008 0.00100 0.00010 0.00040 0.00025 0.00055 -0.00036 -0.00027 -0.00041 -0.00032 0.00011 -0.00029 0.00041 0.00001 -0.00058 -0.00020 -0.00055 0.00006 -0.00084 -0.00002 -0.00021 -0.00024 0.00013 0.00041 0.00022 1.86165 1.82199 3.49210 3.43930 3.34266 1.92084 2.91942 1.81883 1.85191 3.52219 1.82171 1.86346 3.55749 1.90086 1.98878 3.09778 3.29320 2.73119 1.82818 1.84497 1.81807 3.53426 1.82163 1.85077 1.83846 1.85276 1.82276 1.84656 1.84285 1.87456 1.77370 1.94589 2.09084 2.16375 1.56959 2.74426 2.16525 1.78282 1.61529 1.87642 2.09362 1.89408 1.86022 1.91167 1.81884 2.25652 1.87706 2.14705 1.93790 2.27166 1.91699 2.62288 1.87736 1.86518 2.07894 2.01928 1.79618 1.82689 1.85558 2.06489 1.87287 2.70912 1.91384 1.89781 1.86362 2.75368 2.89510 2.92553 3.29206 2.93988 2.96706 3.12021 3.17164 3.35870 3.02038 3.36085 3.16810 3.33539 2.68266 0.47316 -1.17741 -0.83829 -2.76036 -2.90537 1.45575 1.10643 -0.81564 1.19676 -2.80415 -0.59185 3.11042 -1.05860 0.85366 -2.59547 0.46702 -0.29984 2.76265 2.05808 -1.16262 0.41414 -2.05709 -1.47488 2.33708 -2.05277 -0.11174 -0.07975 1.86128 2.89098 0.89993 0.94661 -1.04444 -2.33992 1.81681 1.59216 -0.53431 -0.92605 3.04847 0.88409 0.27228 2.90481 0.98745 3.11054 1.17218 -2.88567 -0.72987 1.32336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.001173 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.587813e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 11 12 13 15 15 16 17 19 19 22 22 25 25 2 3 20 23 7 9 15 13 17 22 8 11 26 10 12 19 13 25 14 16 28 17 18 20 21 23 24 26 27 0.9852 0.9642 1.8484 1.8202 1.7686 1.0165 1.5449 0.9625 0.98 1.864 0.964 0.9861 1.883 1.0059 1.0525 1.6392 1.743 1.4452 0.9674 0.9763 0.9621 1.8703 0.964 0.9794 0.9729 0.9805 0.9646 0.9772 0.9752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 20 1 2 2 2 8 8 11 4 4 10 5 5 11 4 4 16 15 6 6 16 10 10 20 6 6 23 1 12 12 26 7 1 1 1 1 1 1 2 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 23 25 25 25 26 3 20 23 20 23 23 7 8 11 26 11 26 26 10 12 12 11 14 14 16 28 28 17 16 18 18 20 21 21 23 24 24 22 26 27 27 25 107.4025 101.6271 111.4766 119.7931 123.9808 89.9424 157.2427 124.0706 102.1391 92.5699 107.5057 119.9394 108.5231 106.5763 109.5205 104.2186 129.3089 107.55 122.9995 111.0445 130.1758 109.8369 150.2573 107.5758 106.8628 119.1241 115.6879 102.8971 104.668 106.2978 118.3019 107.3074 155.2199 109.6465 108.75 106.7763 157.735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 9 17 9 7 9 1 9 17 9 7 9 4 6 10 11 12 20 4 6 10 11 12 15 22 19 13 25 19 15 22 19 13 25 6 4 5 4 1 5 6 4 5 4 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 165.8821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.6207 188.6212 168.4685 170.0194 178.766 181.7225 192.4339 173.0724 192.5614 181.5177 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 3 20 23 2 2 3 3 23 23 2 3 20 1 1 1 2 2 8 8 26 26 10 10 12 12 4 4 12 12 4 4 10 10 16 16 18 18 2 8 11 4 28 15 15 6 24 12 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 7 7 7 15 15 16 16 22 22 25 2 2 2 19 19 19 19 19 19 23 23 23 7 7 7 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 22 22 22 22 26 26 26 16 16 17 17 23 23 26 7 7 7 10 21 10 21 10 21 22 22 22 8 11 26 5 14 5 14 5 14 16 28 16 28 20 21 20 21 26 27 26 27 23 24 23 24 25 25 25 17 17 6 18 1 1 7 153.7139 27.1225 -67.4576 -48.0203 -158.1167 -166.451 83.4526 63.3902 -46.7062 68.5463 -160.7026 -33.9387 178.222 -60.6529 48.9156 -148.7767 26.7772 -17.2469 158.307 117.8308 -66.6153 23.7368 -117.9162 -84.4995 133.8475 -117.6209 -6.4256 -4.5835 106.6118 165.6616 51.5776 54.2602 -59.8238 -134.0736 104.1121 91.2004 -30.6139 -53.0257 174.6763 50.686 15.597 166.4819 56.5781 178.233 67.1747 -165.3442 -41.8416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0272754953 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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3.69533 3.73128 3.74899 3.75044 3.76318 3.77223 3.78163 3.79093 3.80336 3.80809 4.81568 4.83418 4.83954 4.85244 4.86699 4.87846 4.88161 4.89849 5.02298 5.18756 5.19818 5.23995 5.27241 5.30367 5.32707 5.33129 5.34988 5.48421 5.50531 5.51521 5.51931 5.53421 5.53768 5.54213 5.55556 5.62502 5.68491 49.72619 49.73748 49.74786 49.76251 49.76406 49.77930 49.79101 49.79558 49.82310 1-A. 0.0057 2.4396 -2.2058 3.2890 -18.2700 -29.0096 -54.6603 -0.9383 -5.9317 1.4059 15.7100 4.9704 -20.6803 -0.9383 -5.9317 1.4059 24.2938 17.2820 -19.7458 5.6768 -2.7062 -6.8404 -6.1578 16.9751 -5.3269 2.2380 -917.0024 -511.5021 -512.8578 -81.4293 -157.5663 27.3704 17.6393 -8.3945 3.0372 -170.6617 -278.0138 -166.9936 -15.2641 33.4150 5.8970 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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4.847684 3.453802 5.226733 0.000000 3.426565 2.442889 3.863197 5.710744 3.848135 6.136579 0.964013 0.000000 4.366268 4.261479 5.271039 1.016482 4.054012 3.662794 3.947122 4.789884 0.000000 3.687133 3.695020 4.528676 1.621267 3.594298 3.293203 3.674608 4.586996 1.005910 0.000000 3.005765 2.198617 3.573929 4.623242 2.467790 5.375845 0.986084 1.572756 3.655729 3.296171 0.000000 3.979363 3.763247 4.930928 1.689938 4.318544 3.595705 3.345280 4.148220 1.052476 1.624696 3.296744 0.000000 3.769159 3.308083 4.262055 4.383950 0.962484 5.580287 2.702087 3.265684 3.451781 2.901200 1.743005 3.612691 0.000000 3.615590 3.408162 4.097960 4.031976 1.556871 5.040595 3.257103 3.966493 3.226801 2.474625 2.410550 3.584183 0.967432 0.000000 5.709236 5.965059 6.559198 1.544865 6.384300 3.113348 6.147779 7.039980 2.542507 2.890495 6.012179 3.019249 5.775466 5.288086 0.000000 5.316338 5.722871 6.096938 2.103103 6.548022 2.359138 6.186442 7.116140 2.958432 3.004595 6.088935 3.373656 5.868250 5.284201 0.976322 0.000000 4.100844 4.760698 4.713044 3.211971 6.422028 0.980007 5.722921 6.668415 3.637810 3.203695 5.713757 3.847037 5.618454 4.953104 2.760855 1.870333 0.000000 4.652312 5.419157 5.128111 4.114683 7.223663 1.561334 6.538732 7.473605 4.588418 4.128404 6.549674 4.806774 6.428650 5.713054 3.452163 2.486450 0.963984 0.000000 2.816632 3.135854 3.443727 3.036964 3.637085 3.021237 3.773810 4.707800 2.633852 1.639191 3.385160 3.001022 2.856883 2.113536 3.856918 3.554166 2.869192 3.605123 0.000000 1.848403 2.262996 2.473296 3.638347 3.817796 2.970183 3.236202 4.152464 3.153252 2.244512 3.025226 3.208744 2.928701 2.376269 4.457219 4.089742 3.092922 3.771712 0.979358 0.000000 3.224866 3.751516 3.800152 3.052793 4.566225 2.416428 4.590677 5.540827 2.970978 2.084563 4.301196 3.395255 3.819826 3.034083 3.469071 2.962982 2.050025 2.701316 0.972906 1.545391 0.000000 2.741309 3.188247 3.462032 3.993414 6.370694 1.864026 4.177539 4.955783 3.944143 3.703728 4.643141 3.382798 5.422557 5.173252 4.215730 3.772834 2.814640 3.358714 3.587670 3.108204 3.453108 0.000000 1.820158 2.365702 2.490839 4.393760 5.907786 2.337013 3.636392 4.397141 4.154019 3.729182 4.112937 3.617701 4.945656 4.721536 4.825628 4.365370 3.182508 3.703039 3.293673 2.592836 3.308296 0.980452 0.000000 3.363880 3.806225 3.943819 4.808183 7.267724 2.471822 4.822091 5.502146 4.820074 4.648823 5.402900 4.189923 6.314683 6.103637 4.875626 4.411906 3.450988 3.814969 4.531294 4.006544 4.347138 0.964572 1.566647 0.000000 3.623085 3.269469 4.561953 3.002670 4.945242 3.817437 2.811790 3.483312 2.488236 2.818046 3.191585 1.445181 4.155092 4.315578 4.047777 4.261348 4.385434 5.280393 3.752627 3.575547 4.165486 2.867174 3.075243 3.481723 0.000000 3.219892 2.640541 4.098036 3.659518 4.429440 4.326272 1.883012 2.507385 2.939118 3.065377 2.387019 1.998238 3.637588 3.959039 4.842909 5.003512 4.904679 5.786745 3.763495 3.433913 4.349868 3.216395 3.128308 3.832365 0.977152 0.000000 3.238898 3.104865 4.159509 3.223717 5.505902 3.119481 3.172022 3.889259 2.912284 3.061658 3.658279 1.986358 4.634539 4.658222 3.970545 3.985110 3.833169 4.653407 3.690809 3.389659 3.932342 1.941410 2.278793 2.508641 0.975208 1.567148 0.000000 6.647780 6.912451 7.481889 2.286904 7.047748 3.914715 7.053050 7.934984 3.297203 3.691336 6.872019 3.857783 6.516953 6.004809 0.962085 1.586287 3.446552 3.980823 4.652282 5.325543 4.215764 5.122069 5.759802 5.729851 4.925010 5.737157 4.887391 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:-1.4427,1.8214,-.8517;-2.1204,1.4118,-.2657;-1.9082,2.3825,-1.4826;1.6317,-1.6995,.6628;-2.9032,-2.6322,-1.1475;2.0807,1.4235,-.5164;-2.8233,.2053,.8199;-3.6915,.2888,1.2304;.6157,-1.7246,.6495;.331,-1.3528,-.2409;-2.8401,-.6003,.2516;.2377,-1.036,1.3499;-2.4473,-1.8104,-.9399;-1.7232,-1.7103,-1.5736;3.1227,-1.3256,.5081;3.2368,-.5965,-.1311;2.5203,.807,-1.1386;3.1079,1.337,-1.6891;-.0021,-.4836,-1.5901;-.5205,.3354,-1.4502;.8763,-.1742,-1.8714;.8347,2.2134,.6229;.0224,2.3487,.0909;1.0573,3.0603,1.0274;-.329,.0553,2.1092;-1.2777,.1476,1.894;.1037,.8854,1.8358;3.906,-1.8842,.5096; 0.9443952 0.6056594 0.5356861 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.38D-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 2.23566977e-03 9.59822270e-01 -8.67827037e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.003242722 -0.000447248 -0.000214261 -0.001448663 0.001266249 -0.000150911 -0.002578958 -0.001885325 0.000147704 -0.002122006 0.001299632 0.000798979 0.001775889 0.002921632 0.001849808 -0.002564239 0.000572913 -0.002634042 0.002271270 -0.000488004 -0.001800290 -0.002469582 0.001764090 -0.000524215 0.001220254 0.001041211 0.000588604 0.001049997 0.001148633 -0.000599017 -0.000419741 0.000850248 0.001459901 0.000818682 -0.000644930 0.001655025 -0.001274210 0.000118428 -0.002681211 0.001055039 -0.003814165 0.001793615 -0.000236280 0.000780648 -0.000037507 0.000244068 -0.001917362 -0.000221070 0.000555645 0.002862055 0.003424571 0.000645261 -0.003514469 -0.000849431 -0.000494498 0.002313243 0.001670278 -0.001995486 -0.001122189 -0.001007756 0.001634111 -0.003013230 -0.000790980 0.003923069 0.002371219 0.002272668 -0.003182963 -0.000560417 0.001347142 -0.000637483 -0.000849894 -0.003392492 0.000876850 0.001215719 -0.000318111 -0.002751123 0.000402658 0.000116761 -0.000656685 -0.002393554 -0.002132371 0.003519060 -0.000277791 0.000228607 0.003923069 0.001787710 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.661618363095 -688.661619462746 -0.000001099651 -688.661619469484 -0.000000006738 -688.661619474127 -0.000000004643 -688.661619474931 -0.000000000804 -688.661619474930 0.000000000001 -688.661619475 6 6.864453032132e+02 -2.880601785340e+03 8.727821305050e+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) PT12503.200S Tue Aug 1 12:19:23 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 -0.708538 0.373978 0.340713 0.503106 0.286098 0.353613 -0.754359 0.335211 -0.650185 0.405794 0.428874 0.475842 -0.556405 0.298123 -0.646499 0.385912 -0.674808 0.328686 -0.623468 0.356435 0.322928 -0.674514 0.360521 0.326395 -0.590911 0.360463 0.320660 0.316339 1.00000 -19.31229 -19.28909 -19.28697 -19.28121 -19.27952 -19.27640 -19.27290 -19.27006 -19.27003 -1.22151 -1.18526 -1.17492 -1.17032 -1.16794 -1.16388 -1.15829 -1.15396 -1.15229 -0.72189 -0.71035 -0.70948 -0.70190 -0.69584 -0.69189 -0.68969 -0.68542 -0.68200 -0.67277 -0.58785 -0.58468 -0.56612 -0.56194 -0.55441 -0.54283 -0.54088 -0.52674 -0.51790 -0.48868 -0.48404 -0.48073 -0.47855 -0.47222 -0.47006 -0.46486 -0.46116 -0.14127 -0.11000 -0.09929 -0.08339 -0.07802 -0.07123 -0.05015 -0.03566 -0.02329 -0.01629 -0.01311 -0.00252 0.00154 0.00790 0.01125 0.02067 0.02423 0.03174 0.03761 0.04627 0.04968 0.05221 0.06184 0.06637 0.07289 0.08260 0.08897 0.09256 0.09786 0.10064 0.10991 0.11456 0.11643 0.11827 0.12432 0.12642 0.12992 0.13712 0.14408 0.15296 0.15805 0.16658 0.17601 0.19123 0.19588 0.21846 0.22039 0.23156 0.27314 0.28435 0.29855 0.30836 0.31454 0.32771 0.34989 0.36757 0.37814 0.37933 0.38721 0.39921 0.40538 0.41405 0.43256 0.43623 0.44597 0.45023 0.46071 0.48014 0.48654 0.49124 0.50510 0.52363 0.53257 0.54057 0.75028 0.76663 0.77064 0.78749 0.80203 0.81257 0.83379 0.84712 0.85813 0.86410 0.87868 0.88244 0.89243 0.90048 0.90296 0.90655 0.91660 0.92068 0.92791 0.93929 0.94084 0.94789 0.96569 0.97865 0.98600 0.99936 1.01568 1.06562 1.07713 1.11005 1.11707 1.11948 1.13604 1.14675 1.16853 1.18091 1.19729 1.20026 1.20660 1.22934 1.24586 1.26427 1.27055 1.28935 1.29188 1.29882 1.32875 1.34738 1.35095 1.37171 1.38771 1.38805 1.41133 1.44303 1.44624 1.45749 1.46580 1.47524 1.48249 1.49105 1.51969 1.52615 1.55865 1.57048 1.58627 1.60084 1.64220 1.65800 1.67154 1.67721 1.70900 1.72487 1.77287 1.87615 1.87856 1.88440 1.89179 1.89784 1.90253 1.98436 2.02179 2.03757 2.05975 2.08610 2.09020 2.14599 2.15499 2.16022 2.17092 2.19963 2.21194 2.23885 2.30050 2.32347 2.33061 2.36710 2.39062 2.39330 2.41158 2.46391 2.49725 2.50074 2.51141 2.52025 2.55818 2.59283 2.60894 2.63392 2.65869 2.71242 2.75000 2.76847 2.92333 2.92883 2.93310 2.94806 2.95199 2.98023 2.98412 2.98859 2.99530 3.00487 3.00679 3.01299 3.02870 3.03871 3.04224 3.07296 3.13757 3.14769 3.14978 3.15988 3.16958 3.17984 3.18859 3.19826 3.20934 3.22539 3.42210 3.53358 3.54796 3.55795 3.57371 3.57881 3.58704 3.59581 3.60945 3.67833 3.73407 3.73969 3.74637 3.75853 3.77385 3.77781 3.79024 3.79694 3.87094 4.81006 4.82570 4.82753 4.85860 4.86993 4.88623 4.89771 4.91228 5.02331 5.19290 5.23850 5.24374 5.26868 5.29379 5.31828 5.32643 5.34994 5.48624 5.49760 5.50637 5.51184 5.51719 5.52175 5.54641 5.55854 5.56795 5.65176 49.72513 49.73362 49.74241 49.75743 49.76160 49.77056 49.78772 49.80271 49.82303 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 -0.699863 0.358870 0.336921 0.474445 0.345204 0.349719 -0.723925 0.345584 -0.558906 0.375953 0.401788 0.472658 -0.661465 0.338586 -0.660859 0.367374 -0.677780 0.327873 -0.680455 0.348753 0.374262 -0.672672 0.358955 0.328996 -0.596690 0.360537 0.325492 0.340646 1.00000 -9.63750921e-02 1.05294131e+00 -9.61075570e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2450 2.6763 -2.4428 3.6318 -12.2039 -31.3551 -53.0461 0.8149 -3.3384 1.1822 19.9978 0.8466 -20.8444 0.8149 -3.3384 1.1822 10.2792 28.1464 -20.5629 0.1678 -21.9048 -7.6367 -5.4950 12.5318 -12.0551 -11.4378 -722.8431 -524.8658 -537.0297 -55.6822 -101.1247 54.1246 41.9379 -18.1567 -5.5301 -155.5574 -243.5889 -153.6210 -21.8669 64.8001 17.2292 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6616195 7.291E-9 2.094E-5 8.9327965,-3.4713356,-5.461461,-9.1929179,-0.2245751,9.6287152 C01 [X(H19O9)] -0.7799553 -1.1966039 -0.0380597 0.000029055 0.000016175 0.000014380 -0.000013588 -0.000002183 -0.000006322 0.000004220 -0.000003964 -0.000009783 -0.000004664 0.000009319 -0.000000656 0.000003967 -0.000001409 0.000014720 0.000011693 0.000008800 -0.000000314 0.000015043 0.000020776 -0.000014124 -0.000006069 -0.000005235 0.000001687 -0.000038569 -0.000032823 -0.000014734 0.000026648 0.000057673 -0.000015492 0.000014078 0.000010333 0.000035329 0.000031820 -0.000010404 0.000046513 -0.000025182 -0.000004238 -0.000080060 0.000019819 -0.000005034 0.000037748 0.000017526 0.000003996 -0.000008874 -0.000024927 -0.000007240 -0.000002200 0.000001380 -0.000011364 -0.000004310 -0.000001870 0.000011008 0.000000154 0.000025277 -0.000048872 -0.000015385 -0.000028773 0.000005854 -0.000016639 -0.000026306 0.000017207 0.000018251 0.000013029 -0.000013891 0.000010644 -0.000022604 0.000001993 0.000003243 -0.000003615 0.000007662 0.000003082 0.000013169 0.000027850 -0.000019891 -0.000011510 -0.000051417 0.000019533 -0.000013160 0.000001515 0.000000955 -0.000005886 -0.000002088 0.000002542 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:-2.2946,-.9023,-.2447;-2.5584,.0437,-.1668;-3.0775,-1.4356,-.0653;2.3541,.6145,.2358;-1.2669,1.8756,3.3997;.9271,-2.0681,-1.2176;-2.351,1.7763,.122;-3.0581,2.4261,.0387;1.5107,1.0837,.555;.9362,.3794,.9859;-2.0398,1.7948,1.0575;.9494,1.4022,-.2764;-1.2752,1.3878,2.5701;-.8201,.5476,2.7211;3.3893,-.3749,-.3438;3.0055,-1.2674,-.4401;1.5155,-2.396,-.5059;1.647,-3.3379,-.6635;-.0102,-.8924,1.4029;-.8471,-.9811,.902;.523,-1.6588,1.1294;-.3458,-1.0886,-2.1636;-1.1842,-1.1699,-1.6619;-.5317,-1.3409,-3.0759;.0307,1.6397,-1.3664;-.8491,1.8713,-1.0099;-.0787,.8118,-1.8701;4.3369,-.4417,-.1916; Gaussian 16 GINC-CIBELES2-185 LAMSABHI Optimization basicity/ CONF6 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:-2.2946,-.9023,-.2447;-2.5584,.0437,-.1668;-3.0775,-1.4356,-.0653;2.3541,.6145,.2358;-1.2669,1.8756,3.3997;.9271,-2.0681,-1.2176;-2.351,1.7763,.122;-3.0581,2.4261,.0387;1.5107,1.0837,.555;.9362,.3794,.9859;-2.0398,1.7948,1.0575;.9494,1.4022,-.2764;-1.2752,1.3878,2.5701;-.8201,.5476,2.7211;3.3893,-.3749,-.3438;3.0055,-1.2674,-.4401;1.5155,-2.396,-.5059;1.647,-3.3379,-.6635;-.0102,-.8924,1.4029;-.8471,-.9811,.902;.523,-1.6588,1.1294;-.3458,-1.0886,-2.1636;-1.1842,-1.1699,-1.6619;-.5317,-1.3409,-3.0759;.0307,1.6397,-1.3664;-.8491,1.8713,-1.0099;-.0787,.8118,-1.8701;4.3369,-.4417,-.1916; Optimization basicity/ CONF6 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/CONF6/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 4 4 5 6 6 7 7 7 9 9 10 11 12 13 15 15 16 17 19 19 22 22 25 25 2 3 20 23 7 9 15 13 17 22 8 11 26 10 12 19 13 25 14 16 28 17 18 20 21 23 24 26 27 0.9852 0.9642 1.8484 1.8202 1.7686 1.0165 1.5449 0.9625 0.98 1.864 0.964 0.9861 1.883 1.0059 1.0525 1.6392 1.743 1.4452 0.9674 0.9763 0.9621 1.8703 0.964 0.9794 0.9729 0.9805 0.9646 0.9772 0.9752 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 20 1 2 2 2 8 8 11 4 4 10 5 5 11 4 4 16 15 6 6 16 10 10 20 6 6 23 1 12 12 26 7 1 1 1 1 1 1 2 7 7 7 7 7 7 9 9 9 13 13 13 15 15 15 16 17 17 17 19 19 19 22 22 22 23 25 25 25 26 3 20 23 20 23 23 7 8 11 26 11 26 26 10 12 12 11 14 14 16 28 28 17 16 18 18 20 21 21 23 24 24 22 26 27 27 25 107.4025 101.6271 111.4766 119.7931 123.9808 89.9424 157.2427 124.0706 102.1391 92.5699 107.5057 119.9394 108.5231 106.5763 109.5205 104.2186 129.3089 107.55 122.9995 111.0445 130.1758 109.8369 150.2573 107.5758 106.8628 119.1241 115.6879 102.8971 104.668 106.2978 118.3019 107.3074 155.2199 109.6465 108.75 106.7763 157.735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 17 9 7 9 1 9 17 9 7 9 1 4 6 10 11 12 20 4 6 10 11 12 20 15 22 19 13 25 19 15 22 19 13 25 19 6 4 5 4 1 5 6 4 5 4 1 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 165.8821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.6207 188.6212 168.4685 170.0194 178.766 181.7225 192.4339 173.0724 192.5614 181.5177 191.1247 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3 20 23 2 2 3 3 23 23 2 3 20 1 1 1 2 2 8 8 26 26 10 10 12 12 4 4 12 12 4 4 10 10 16 16 18 18 2 8 11 4 28 15 15 6 24 12 27 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 17 17 17 17 7 7 7 15 15 16 16 22 22 25 25 2 2 2 19 19 19 19 19 19 23 23 23 7 7 7 13 13 13 13 13 13 15 15 15 15 19 19 19 19 25 25 25 25 22 22 22 22 26 26 26 16 16 17 17 23 23 26 26 7 7 7 10 21 10 21 10 21 22 22 22 8 11 26 5 14 5 14 5 14 16 28 16 28 20 21 20 21 26 27 26 27 23 24 23 24 25 25 25 17 17 6 18 1 1 7 7 153.7139 27.1225 -67.4576 -48.0203 -158.1167 -166.451 83.4526 63.3902 -46.7062 68.5463 -160.7026 -33.9387 178.222 -60.6529 48.9156 -148.7767 26.7772 -17.2469 158.307 117.8308 -66.6153 23.7368 -117.9162 -84.4995 133.8475 -117.6209 -6.4256 -4.5835 106.6118 165.6616 51.5776 54.2602 -59.8238 -134.0736 104.1121 91.2004 -30.6139 -53.0257 174.6763 50.686 15.597 166.4819 56.5781 178.233 67.1747 -165.3442 -41.8416 75.8105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00068 0.00070 0.00102 0.00106 0.00111 0.00115 0.00260 0.00324 0.00476 0.00539 0.00612 0.00628 0.00710 0.00779 0.00834 0.00852 0.00928 0.01038 0.01071 0.01125 0.01169 0.01232 0.01320 0.01420 0.01425 0.01662 0.01712 0.01741 0.01852 0.01906 0.02066 0.02174 0.02306 0.02408 0.02493 0.02548 0.02875 0.03034 0.03216 0.03439 0.03732 0.04126 0.04661 0.05465 0.05719 0.05949 0.05993 0.06351 0.07092 0.07846 0.08298 0.08636 0.09055 0.10373 0.10612 0.11765 0.13699 0.26776 0.30990 0.37393 0.38162 0.45170 0.45959 0.46274 0.46863 0.47163 0.47796 0.48255 0.48528 0.49293 0.51532 0.53169 0.53308 0.53384 0.53397 0.53997 0.54096 Angle between quadratic step and forces= 67.36 degrees. 1 2 3 0.00091293 0.00000430 0.00000000 0.00000460 0.00000076 0.00000076 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.86169 1.82200 3.49297 3.43960 3.34223 1.92087 2.91937 1.81883 1.85194 3.52250 1.82172 1.86343 3.55838 1.90089 1.98889 3.09762 3.29380 2.73100 1.82818 1.84498 1.81808 3.53442 1.82167 1.85072 1.83853 1.85278 1.82278 1.84655 1.84288 1.87453 1.77373 1.94563 2.09078 2.16387 1.56979 2.74440 2.16544 1.78266 1.61565 1.87633 2.09334 1.89408 1.86011 1.91149 1.81896 2.25687 1.87710 2.14675 1.93809 2.27200 1.91702 2.62248 1.87755 1.86511 2.07911 2.01913 1.79589 1.82680 1.85525 2.06476 1.87287 2.70910 1.91369 1.89804 1.86360 2.75300 2.89519 2.92553 3.29206 2.94033 2.96740 3.12006 3.17166 3.35860 3.02068 3.36083 3.16808 3.33576 2.68281 0.47338 -1.17736 -0.83811 -2.75966 -2.90512 1.45652 1.10637 -0.81518 1.19636 -2.80479 -0.59234 3.11056 -1.05859 0.85374 -2.59664 0.46735 -0.30102 2.76298 2.05654 -1.16266 0.41429 -2.05803 -1.47480 2.33608 -2.05287 -0.11215 -0.08000 1.86073 2.89134 0.90020 0.94702 -1.04412 -2.34003 1.81710 1.59175 -0.53431 -0.92547 3.04868 0.88464 0.27222 2.90566 0.98747 3.11075 1.17242 -2.88580 -0.73027 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0.00081 -0.00221 -0.00163 -0.00199 -0.00142 0.00096 -0.00008 0.00153 0.00049 -0.00362 -0.00347 -0.00401 0.00135 -0.00185 -0.00089 -0.00130 -0.00109 -0.00005 0.00341 0.00304 -0.00003 0.00000 -0.00099 -0.00061 0.00044 0.00022 -0.00074 0.00004 0.00003 -0.00120 -0.00001 0.00010 -0.00324 -0.00032 -0.00028 0.00174 -0.00145 0.00069 0.00005 0.00016 0.00000 -0.00270 -0.00002 0.00005 -0.00014 0.00004 -0.00001 0.00012 -0.00004 0.00007 0.00068 0.00067 0.00016 -0.00110 -0.00015 -0.00108 0.00016 -0.00004 -0.00088 0.00022 0.00061 -0.00027 0.00006 -0.00025 -0.00015 -0.00118 -0.00017 0.00126 -0.00087 -0.00105 -0.00007 0.00188 -0.00060 0.00005 0.00005 0.00004 0.00076 0.00018 0.00087 0.00042 -0.00001 0.00018 -0.00045 0.00001 -0.00024 0.00294 0.00002 0.00020 0.00042 -0.00036 -0.00037 0.00001 -0.00054 -0.00012 -0.00080 -0.00002 0.00026 -0.00048 0.00092 0.00032 0.00004 -0.00016 -0.00129 -0.00092 -0.00205 0.00053 -0.00059 0.00165 0.00137 0.00091 -0.00072 -0.00034 -0.00084 0.00115 -0.00032 0.00157 0.00011 0.00211 0.00064 -0.00051 0.00313 -0.00031 0.00333 0.00078 0.00131 0.00029 0.00081 -0.00221 -0.00163 -0.00199 -0.00141 0.00096 -0.00008 0.00153 0.00049 -0.00362 -0.00347 -0.00401 0.00135 -0.00185 -0.00089 -0.00130 -0.00109 -0.00005 0.00341 0.00304 1.86166 1.82200 3.49199 3.43899 3.34268 1.92109 2.91863 1.81887 1.85197 3.52130 1.82171 1.86353 3.55513 1.90058 1.98862 3.09936 3.29235 2.73169 1.82823 1.84514 1.81808 3.53172 1.82164 1.85077 1.83838 1.85282 1.82277 1.84667 1.84283 1.87460 1.77441 1.94631 2.09095 2.16277 1.56964 2.74333 2.16560 1.78263 1.61477 1.87655 2.09395 1.89382 1.86017 1.91124 1.81881 2.25569 1.87693 2.14800 1.93723 2.27095 1.91694 2.62437 1.87695 1.86515 2.07915 2.01918 1.79666 1.82698 1.85612 2.06518 1.87286 2.70927 1.91325 1.89805 1.86335 2.75593 2.89520 2.92573 3.29248 2.93997 2.96702 3.12006 3.17112 3.35849 3.01989 3.36081 3.16834 3.33527 2.68373 0.47370 -1.17731 -0.83827 -2.76094 -2.90604 1.45448 1.10690 -0.81577 1.19800 -2.80342 -0.59143 3.10984 -1.05893 0.85290 -2.59550 0.46703 -0.29945 2.76308 2.05864 -1.16201 0.41378 -2.05490 -1.47510 2.33941 -2.05209 -0.11084 -0.07971 1.86154 2.88913 0.89857 0.94503 -1.04554 -2.33907 1.81702 1.59328 -0.53382 -0.92910 3.04521 0.88062 0.27357 2.90381 0.98659 3.10945 1.17133 -2.88585 -0.72686 1.32619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000011 0.003763 0.000915 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.232239e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 632.7403036232 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) -0.0275714765 0.000000 0.985165 0.000000 0.964160 1.571090 0.000000 4.913489 4.961903 5.813484 0.000000 4.696264 4.212349 5.123398 4.971167 0.000000 3.561611 4.208610 4.214830 3.368241 6.456458 0.000000 2.704094 1.768634 3.298366 4.847684 3.453802 5.226733 0.000000 3.426565 2.442889 3.863197 5.710744 3.848135 6.136579 0.964013 0.000000 4.366268 4.261479 5.271039 1.016482 4.054012 3.662794 3.947122 4.789884 0.000000 3.687133 3.695020 4.528676 1.621267 3.594298 3.293203 3.674608 4.586996 1.005910 0.000000 3.005765 2.198617 3.573929 4.623242 2.467790 5.375845 0.986084 1.572756 3.655729 3.296171 0.000000 3.979363 3.763247 4.930928 1.689938 4.318544 3.595705 3.345280 4.148220 1.052476 1.624696 3.296744 0.000000 3.769159 3.308083 4.262055 4.383950 0.962484 5.580287 2.702087 3.265684 3.451781 2.901200 1.743005 3.612691 0.000000 3.615590 3.408162 4.097960 4.031976 1.556871 5.040595 3.257103 3.966493 3.226801 2.474625 2.410550 3.584183 0.967432 0.000000 5.709236 5.965059 6.559198 1.544865 6.384300 3.113348 6.147779 7.039980 2.542507 2.890495 6.012179 3.019249 5.775466 5.288086 0.000000 5.316338 5.722871 6.096938 2.103103 6.548022 2.359138 6.186442 7.116140 2.958432 3.004595 6.088935 3.373656 5.868250 5.284201 0.976322 0.000000 4.100844 4.760698 4.713044 3.211971 6.422028 0.980007 5.722921 6.668415 3.637810 3.203695 5.713757 3.847037 5.618454 4.953104 2.760855 1.870333 0.000000 4.652312 5.419157 5.128111 4.114683 7.223663 1.561334 6.538732 7.473605 4.588418 4.128404 6.549674 4.806774 6.428650 5.713054 3.452163 2.486450 0.963984 0.000000 2.816632 3.135854 3.443727 3.036964 3.637085 3.021237 3.773810 4.707800 2.633852 1.639191 3.385160 3.001022 2.856883 2.113536 3.856918 3.554166 2.869192 3.605123 0.000000 1.848403 2.262996 2.473296 3.638347 3.817796 2.970183 3.236202 4.152464 3.153252 2.244512 3.025226 3.208744 2.928701 2.376269 4.457219 4.089742 3.092922 3.771712 0.979358 0.000000 3.224866 3.751516 3.800152 3.052793 4.566225 2.416428 4.590677 5.540827 2.970978 2.084563 4.301196 3.395255 3.819826 3.034083 3.469071 2.962982 2.050025 2.701316 0.972906 1.545391 0.000000 2.741309 3.188247 3.462032 3.993414 6.370694 1.864026 4.177539 4.955783 3.944143 3.703728 4.643141 3.382798 5.422557 5.173252 4.215730 3.772834 2.814640 3.358714 3.587670 3.108204 3.453108 0.000000 1.820158 2.365702 2.490839 4.393760 5.907786 2.337013 3.636392 4.397141 4.154019 3.729182 4.112937 3.617701 4.945656 4.721536 4.825628 4.365370 3.182508 3.703039 3.293673 2.592836 3.308296 0.980452 0.000000 3.363880 3.806225 3.943819 4.808183 7.267724 2.471822 4.822091 5.502146 4.820074 4.648823 5.402900 4.189923 6.314683 6.103637 4.875626 4.411906 3.450988 3.814969 4.531294 4.006544 4.347138 0.964572 1.566647 0.000000 3.623085 3.269469 4.561953 3.002670 4.945242 3.817437 2.811790 3.483312 2.488236 2.818046 3.191585 1.445181 4.155092 4.315578 4.047777 4.261348 4.385434 5.280393 3.752627 3.575547 4.165486 2.867174 3.075243 3.481723 0.000000 3.219892 2.640541 4.098036 3.659518 4.429440 4.326272 1.883012 2.507385 2.939118 3.065377 2.387019 1.998238 3.637588 3.959039 4.842909 5.003512 4.904679 5.786745 3.763495 3.433913 4.349868 3.216395 3.128308 3.832365 0.977152 0.000000 3.238898 3.104865 4.159509 3.223717 5.505902 3.119481 3.172022 3.889259 2.912284 3.061658 3.658279 1.986358 4.634539 4.658222 3.970545 3.985110 3.833169 4.653407 3.690809 3.389659 3.932342 1.941410 2.278793 2.508641 0.975208 1.567148 0.000000 6.647780 6.912451 7.481889 2.286904 7.047748 3.914715 7.053050 7.934984 3.297203 3.691336 6.872019 3.857783 6.516953 6.004809 0.962085 1.586287 3.446552 3.980823 4.652282 5.325543 4.215764 5.122069 5.759802 5.729851 4.925010 5.737157 4.887391 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:-1.4427,1.8214,-.8517;-2.1204,1.4118,-.2657;-1.9082,2.3825,-1.4826;1.6317,-1.6995,.6628;-2.9032,-2.6322,-1.1475;2.0807,1.4235,-.5164;-2.8233,.2053,.8199;-3.6915,.2888,1.2304;.6157,-1.7246,.6495;.331,-1.3528,-.2409;-2.8401,-.6003,.2516;.2377,-1.036,1.3499;-2.4473,-1.8104,-.9399;-1.7232,-1.7103,-1.5736;3.1227,-1.3256,.5081;3.2368,-.5965,-.1311;2.5203,.807,-1.1386;3.1079,1.337,-1.6891;-.0021,-.4836,-1.5901;-.5205,.3354,-1.4502;.8763,-.1742,-1.8714;.8347,2.2134,.6229;.0224,2.3487,.0909;1.0573,3.0603,1.0274;-.329,.0553,2.1092;-1.2777,.1476,1.894;.1037,.8854,1.8358;3.906,-1.8842,.5096; 0.9443952 0.6056594 0.5356861 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= 2.38D-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 -688.661619474941 -688.661619475 1 6.864453025883e+02 -2.880601818503e+03 8.727821642926e+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. 8527 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818836. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.67D+01 1.27D+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= 1.44D+00 1.75D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.14D-02 1.12D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.82D-05 5.34D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.55D-08 1.18D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.45D-11 3.36D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.59D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.071 -0.450 74.843 -1.542 -0.074 69.958 93.110 -0.392 89.098 -2.884 -0.422 84.855 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4437S Tue Aug 1 12:28:39 2023 -19.31229 -19.28909 -19.28697 -19.28121 -19.27952 -19.27640 -19.27290 -19.27006 -19.27003 -1.22151 -1.18526 -1.17492 -1.17032 -1.16794 -1.16388 -1.15829 -1.15396 -1.15229 -0.72189 -0.71035 -0.70948 -0.70190 -0.69584 -0.69189 -0.68969 -0.68542 -0.68200 -0.67277 -0.58785 -0.58468 -0.56612 -0.56194 -0.55441 -0.54283 -0.54088 -0.52674 -0.51790 -0.48868 -0.48404 -0.48073 -0.47855 -0.47222 -0.47006 -0.46486 -0.46116 -0.14127 -0.11000 -0.09929 -0.08339 -0.07802 -0.07123 -0.05015 -0.03566 -0.02329 -0.01629 -0.01311 -0.00252 0.00154 0.00790 0.01125 0.02067 0.02423 0.03174 0.03761 0.04627 0.04968 0.05221 0.06184 0.06637 0.07289 0.08260 0.08897 0.09256 0.09786 0.10064 0.10991 0.11456 0.11643 0.11827 0.12432 0.12642 0.12992 0.13712 0.14408 0.15296 0.15805 0.16658 0.17601 0.19123 0.19588 0.21846 0.22039 0.23156 0.27314 0.28435 0.29855 0.30836 0.31454 0.32771 0.34989 0.36757 0.37814 0.37933 0.38721 0.39921 0.40538 0.41405 0.43256 0.43623 0.44597 0.45023 0.46071 0.48014 0.48654 0.49124 0.50510 0.52363 0.53257 0.54057 0.75028 0.76663 0.77064 0.78749 0.80203 0.81257 0.83379 0.84712 0.85813 0.86410 0.87868 0.88244 0.89243 0.90048 0.90296 0.90655 0.91660 0.92068 0.92791 0.93929 0.94084 0.94789 0.96569 0.97865 0.98600 0.99936 1.01568 1.06562 1.07713 1.11005 1.11707 1.11948 1.13604 1.14675 1.16853 1.18091 1.19729 1.20026 1.20660 1.22934 1.24586 1.26427 1.27055 1.28935 1.29188 1.29882 1.32875 1.34738 1.35095 1.37171 1.38771 1.38805 1.41133 1.44303 1.44624 1.45749 1.46580 1.47524 1.48249 1.49105 1.51969 1.52615 1.55865 1.57048 1.58627 1.60084 1.64220 1.65800 1.67154 1.67721 1.70900 1.72487 1.77287 1.87615 1.87856 1.88440 1.89179 1.89784 1.90253 1.98436 2.02179 2.03757 2.05975 2.08610 2.09020 2.14599 2.15499 2.16022 2.17092 2.19963 2.21194 2.23885 2.30050 2.32347 2.33061 2.36710 2.39062 2.39330 2.41158 2.46391 2.49725 2.50074 2.51141 2.52025 2.55818 2.59283 2.60894 2.63392 2.65869 2.71242 2.75000 2.76847 2.92333 2.92883 2.93310 2.94806 2.95199 2.98023 2.98412 2.98859 2.99530 3.00487 3.00679 3.01299 3.02870 3.03871 3.04224 3.07296 3.13757 3.14769 3.14978 3.15988 3.16958 3.17984 3.18859 3.19826 3.20934 3.22539 3.42210 3.53358 3.54796 3.55795 3.57371 3.57881 3.58704 3.59581 3.60945 3.67833 3.73407 3.73969 3.74637 3.75853 3.77385 3.77781 3.79024 3.79694 3.87094 4.81006 4.82570 4.82753 4.85860 4.86993 4.88623 4.89771 4.91228 5.02331 5.19290 5.23850 5.24374 5.26868 5.29379 5.31828 5.32643 5.34994 5.48624 5.49760 5.50637 5.51184 5.51719 5.52175 5.54641 5.55854 5.56795 5.65176 49.72513 49.73362 49.74241 49.75743 49.76160 49.77056 49.78772 49.80271 49.82303 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 -0.699863 0.358870 0.336921 0.474445 0.345204 0.349719 -0.723925 0.345583 -0.558907 0.375954 0.401788 0.472659 -0.661466 0.338586 -0.660859 0.367374 -0.677780 0.327873 -0.680455 0.348753 0.374261 -0.672672 0.358954 0.328996 -0.596690 0.360538 0.325492 0.340646 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 -0.004072 0.023447 0.764150 0.022324 0.047161 -0.000188 0.042560 0.015279 0.089340 1.00000 -9.63749147e-02 1.05294124e+00 -9.61076005e-01 8.20713651e+01 -4.49665058e-01 7.48425220e+01 -1.54210578e+00 -7.40674523e-02 6.99584093e+01 -3.8482 -2.9905 -1.9179 -0.0005 0.0008 0.0010 42.4133 56.2218 67.0614 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 42.4109 56.2214 67.0590 71.0057 87.7237 94.4999 96.9813 101.3166 120.5924 149.5394 167.0425 172.8729 179.7129 183.3226 204.4738 212.1766 224.8287 236.2303 261.1352 275.6539 295.4348 332.3157 352.2809 367.1246 372.8116 389.1299 390.2302 405.7185 418.7589 456.3732 476.3224 501.8547 537.4595 551.2055 567.0758 594.6480 624.3771 673.7743 696.9127 714.6212 758.8564 779.5118 843.5262 854.2710 878.9560 894.3613 957.8409 1042.5831 1422.7986 1613.9051 1620.8678 1627.5960 1647.3542 1655.8041 1667.7198 1693.3093 1712.9877 1753.5531 1813.6942 2311.2673 2883.3922 3098.9357 3386.0202 3449.5422 3492.8035 3537.7551 3567.8949 3591.5787 3601.4649 3653.6273 3697.4358 3760.5266 3847.9509 3852.7731 3855.8966 3856.5743 3885.9725 3892.1618 5.6396 5.6864 5.3175 5.6083 5.5834 5.9376 5.1051 5.9979 5.9328 2.4062 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF6 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 45 632.7403036232 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 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4.385434 5.280393 3.752627 3.575547 4.165486 2.867174 3.075243 3.481723 0.000000 3.219892 2.640541 4.098036 3.659518 4.429440 4.326272 1.883012 2.507385 2.939118 3.065377 2.387019 1.998238 3.637588 3.959039 4.842909 5.003512 4.904679 5.786745 3.763495 3.433913 4.349868 3.216395 3.128308 3.832365 0.977152 0.000000 3.238898 3.104865 4.159509 3.223717 5.505902 3.119481 3.172022 3.889259 2.912284 3.061658 3.658279 1.986358 4.634539 4.658222 3.970545 3.985110 3.833169 4.653407 3.690809 3.389659 3.932342 1.941410 2.278793 2.508641 0.975208 1.567148 0.000000 6.647780 6.912451 7.481889 2.286904 7.047748 3.914715 7.053050 7.934984 3.297203 3.691336 6.872019 3.857783 6.516953 6.004809 0.962085 1.586287 3.446552 3.980823 4.652282 5.325543 4.215764 5.122069 5.759802 5.729851 4.925010 5.737157 4.887391 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:-1.4427,1.8214,-.8517;-2.1204,1.4118,-.2657;-1.9082,2.3825,-1.4826;1.6317,-1.6995,.6628;-2.9032,-2.6322,-1.1475;2.0807,1.4235,-.5164;-2.8233,.2053,.8199;-3.6915,.2888,1.2304;.6157,-1.7246,.6495;.331,-1.3528,-.2409;-2.8401,-.6003,.2516;.2377,-1.036,1.3499;-2.4473,-1.8104,-.9399;-1.7232,-1.7103,-1.5736;3.1227,-1.3256,.5081;3.2368,-.5965,-.1311;2.5203,.807,-1.1386;3.1079,1.337,-1.6891;-.0021,-.4836,-1.5901;-.5205,.3354,-1.4502;.8763,-.1742,-1.8714;.8347,2.2134,.6229;.0224,2.3487,.0909;1.0573,3.0603,1.0274;-.329,.0553,2.1092;-1.2777,.1476,1.894;.1037,.8854,1.8358;3.906,-1.8842,.5096; 0.9443952 0.6056594 0.5356861 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= 2.38D-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 -688.661619474908 -688.661619475 1 6.864453037874e+02 -2.880601818620e+03 8.727821632108e+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. PT56.700S Tue Aug 1 12:28:46 2023 -19.31229 -19.28909 -19.28697 -19.28121 -19.27952 -19.27640 -19.27290 -19.27006 -19.27003 -1.22151 -1.18526 -1.17492 -1.17032 -1.16794 -1.16388 -1.15829 -1.15396 -1.15229 -0.72189 -0.71035 -0.70948 -0.70190 -0.69584 -0.69189 -0.68969 -0.68542 -0.68200 -0.67277 -0.58785 -0.58468 -0.56612 -0.56194 -0.55441 -0.54283 -0.54088 -0.52674 -0.51790 -0.48868 -0.48404 -0.48073 -0.47855 -0.47222 -0.47006 -0.46486 -0.46116 -0.14127 -0.11000 -0.09929 -0.08339 -0.07802 -0.07123 -0.05015 -0.03566 -0.02329 -0.01629 -0.01311 -0.00252 0.00154 0.00790 0.01125 0.02067 0.02423 0.03174 0.03761 0.04627 0.04968 0.05221 0.06184 0.06637 0.07289 0.08260 0.08897 0.09256 0.09786 0.10064 0.10991 0.11456 0.11643 0.11827 0.12432 0.12642 0.12992 0.13712 0.14408 0.15296 0.15805 0.16658 0.17601 0.19123 0.19588 0.21846 0.22039 0.23156 0.27314 0.28435 0.29855 0.30836 0.31454 0.32771 0.34989 0.36757 0.37814 0.37933 0.38721 0.39921 0.40538 0.41405 0.43256 0.43623 0.44597 0.45023 0.46071 0.48014 0.48654 0.49124 0.50510 0.52363 0.53257 0.54057 0.75028 0.76663 0.77064 0.78749 0.80203 0.81257 0.83379 0.84712 0.85813 0.86410 0.87868 0.88244 0.89243 0.90048 0.90296 0.90655 0.91660 0.92068 0.92791 0.93929 0.94084 0.94789 0.96569 0.97865 0.98600 0.99936 1.01568 1.06562 1.07713 1.11005 1.11707 1.11948 1.13604 1.14675 1.16853 1.18091 1.19729 1.20026 1.20660 1.22934 1.24586 1.26427 1.27055 1.28935 1.29188 1.29882 1.32875 1.34738 1.35095 1.37171 1.38771 1.38805 1.41133 1.44303 1.44624 1.45749 1.46580 1.47524 1.48249 1.49105 1.51969 1.52615 1.55865 1.57048 1.58627 1.60084 1.64220 1.65800 1.67154 1.67721 1.70900 1.72487 1.77287 1.87615 1.87856 1.88440 1.89179 1.89784 1.90253 1.98436 2.02179 2.03757 2.05975 2.08610 2.09020 2.14599 2.15499 2.16022 2.17092 2.19963 2.21194 2.23885 2.30050 2.32347 2.33061 2.36710 2.39062 2.39330 2.41158 2.46391 2.49725 2.50074 2.51141 2.52025 2.55818 2.59283 2.60894 2.63392 2.65869 2.71242 2.75000 2.76847 2.92333 2.92883 2.93310 2.94806 2.95199 2.98023 2.98412 2.98859 2.99530 3.00487 3.00679 3.01299 3.02870 3.03871 3.04224 3.07296 3.13757 3.14769 3.14978 3.15988 3.16958 3.17984 3.18859 3.19826 3.20934 3.22539 3.42210 3.53358 3.54796 3.55795 3.57371 3.57881 3.58704 3.59581 3.60945 3.67833 3.73407 3.73969 3.74637 3.75853 3.77385 3.77781 3.79024 3.79694 3.87094 4.81006 4.82570 4.82753 4.85860 4.86993 4.88623 4.89771 4.91228 5.02331 5.19290 5.23850 5.24374 5.26868 5.29379 5.31828 5.32643 5.34994 5.48624 5.49760 5.50637 5.51184 5.51719 5.52175 5.54641 5.55854 5.56795 5.65176 49.72513 49.73362 49.74241 49.75743 49.76160 49.77056 49.78772 49.80271 49.82303 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 -0.699863 0.358870 0.336921 0.474444 0.345204 0.349719 -0.723925 0.345583 -0.558906 0.375953 0.401788 0.472658 -0.661465 0.338586 -0.660859 0.367374 -0.677780 0.327873 -0.680455 0.348753 0.374262 -0.672672 0.358955 0.328996 -0.596690 0.360537 0.325492 0.340646 1.00000 -0.2450 2.6763 -2.4428 3.6318 -12.2039 -31.3551 -53.0461 0.8149 -3.3384 1.1822 19.9978 0.8466 -20.8444 0.8149 -3.3384 1.1822 10.2792 28.1464 -20.5629 0.1678 -21.9048 -7.6367 -5.4950 12.5318 -12.0551 -11.4378 -722.8431 -524.8658 -537.0297 -55.6822 -101.1247 54.1246 41.9379 -18.1567 -5.5301 -155.5574 -243.5889 -153.6210 -21.8669 64.8001 17.2292 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-185 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF6 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6616195 RMSD=3.551e-09 Dipole=-0.7799552,-1.1966039,-0.0380599 Quadrupole=8.9327966,-3.4713339,-5.4614628,-9.1929171,-0.224575,9.628716 PG=C01 [X(H19O9)] 0 -2.2946435668 -0.9022596736 -0.2447178863 0 -2.5583962935 0.0437377089 -0.166790797 0 -3.0775470047 -1.4356218343 -0.0652997967 0 2.3540978086 0.6145432947 0.2357843546 0 -1.2668949535 1.8756039169 3.3997443041 0 0.9270777309 -2.0680522793 -1.2176049475 0 -2.3509521744 1.7762627928 0.121985511 0 -3.0581031868 2.4261257958 0.0386968502 0 1.5107300516 1.0836655784 0.5549869346 0 0.9361562267 0.3793524356 0.985873435 0 -2.0397886347 1.7947555909 1.0575046801 0 0.9493950454 1.4022015807 -0.276363561 0 -1.2752484739 1.3877736673 2.570088917 0 -0.8200899042 0.5475681323 2.7211175512 0 3.3893206015 -0.3748973149 -0.3438084841 0 3.0055376639 -1.26744948 -0.4400639415 0 1.5155260514 -2.3960238806 -0.5058630677 0 1.646962035 -3.3379024903 -0.6635182365 0 -0.0102234642 -0.8924089111 1.4029302964 0 -0.8470997235 -0.981088005 0.9020147363 0 0.523016901 -1.6588143656 1.1293898634 0 -0.3458275179 -1.0885798092 -2.1636174626 0 -1.184228304 -1.1699170604 -1.6618668361 0 -0.5317100248 -1.340903614 -3.0758559865 0 0.0306968928 1.6396683296 -1.3663873166 0 -0.8491457295 1.871305283 -1.0099497623 0 -0.0787093374 0.8118377218 -1.8701297437 0 4.3369472497 -0.4416527249 -0.1916383399 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:-2.2946,-.9023,-.2447;-2.5584,.0437,-.1668;-3.0775,-1.4356,-.0653;2.3541,.6145,.2358;-1.2669,1.8756,3.3997;.9271,-2.0681,-1.2176;-2.351,1.7763,.122;-3.0581,2.4261,.0387;1.5107,1.0837,.555;.9362,.3794,.9859;-2.0398,1.7948,1.0575;.9494,1.4022,-.2764;-1.2752,1.3878,2.5701;-.8201,.5476,2.7211;3.3893,-.3749,-.3438;3.0055,-1.2674,-.4401;1.5155,-2.396,-.5059;1.647,-3.3379,-.6635;-.0102,-.8924,1.4029;-.8471,-.9811,.902;.523,-1.6588,1.1294;-.3458,-1.0886,-2.1636;-1.1842,-1.1699,-1.6619;-.5317,-1.3409,-3.0759;.0307,1.6397,-1.3664;-.8491,1.8713,-1.0099;-.0787,.8118,-1.8701;4.3369,-.4417,-.1916; 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/ CONF6 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 45 632.7403036232 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) -0.0275714765 0.000000 0.985165 0.000000 0.964160 1.571090 0.000000 4.913489 4.961903 5.813484 0.000000 4.696264 4.212349 5.123398 4.971167 0.000000 3.561611 4.208610 4.214830 3.368241 6.456458 0.000000 2.704094 1.768634 3.298366 4.847684 3.453802 5.226733 0.000000 3.426565 2.442889 3.863197 5.710744 3.848135 6.136579 0.964013 0.000000 4.366268 4.261479 5.271039 1.016482 4.054012 3.662794 3.947122 4.789884 0.000000 3.687133 3.695020 4.528676 1.621267 3.594298 3.293203 3.674608 4.586996 1.005910 0.000000 3.005765 2.198617 3.573929 4.623242 2.467790 5.375845 0.986084 1.572756 3.655729 3.296171 0.000000 3.979363 3.763247 4.930928 1.689938 4.318544 3.595705 3.345280 4.148220 1.052476 1.624696 3.296744 0.000000 3.769159 3.308083 4.262055 4.383950 0.962484 5.580287 2.702087 3.265684 3.451781 2.901200 1.743005 3.612691 0.000000 3.615590 3.408162 4.097960 4.031976 1.556871 5.040595 3.257103 3.966493 3.226801 2.474625 2.410550 3.584183 0.967432 0.000000 5.709236 5.965059 6.559198 1.544865 6.384300 3.113348 6.147779 7.039980 2.542507 2.890495 6.012179 3.019249 5.775466 5.288086 0.000000 5.316338 5.722871 6.096938 2.103103 6.548022 2.359138 6.186442 7.116140 2.958432 3.004595 6.088935 3.373656 5.868250 5.284201 0.976322 0.000000 4.100844 4.760698 4.713044 3.211971 6.422028 0.980007 5.722921 6.668415 3.637810 3.203695 5.713757 3.847037 5.618454 4.953104 2.760855 1.870333 0.000000 4.652312 5.419157 5.128111 4.114683 7.223663 1.561334 6.538732 7.473605 4.588418 4.128404 6.549674 4.806774 6.428650 5.713054 3.452163 2.486450 0.963984 0.000000 2.816632 3.135854 3.443727 3.036964 3.637085 3.021237 3.773810 4.707800 2.633852 1.639191 3.385160 3.001022 2.856883 2.113536 3.856918 3.554166 2.869192 3.605123 0.000000 1.848403 2.262996 2.473296 3.638347 3.817796 2.970183 3.236202 4.152464 3.153252 2.244512 3.025226 3.208744 2.928701 2.376269 4.457219 4.089742 3.092922 3.771712 0.979358 0.000000 3.224866 3.751516 3.800152 3.052793 4.566225 2.416428 4.590677 5.540827 2.970978 2.084563 4.301196 3.395255 3.819826 3.034083 3.469071 2.962982 2.050025 2.701316 0.972906 1.545391 0.000000 2.741309 3.188247 3.462032 3.993414 6.370694 1.864026 4.177539 4.955783 3.944143 3.703728 4.643141 3.382798 5.422557 5.173252 4.215730 3.772834 2.814640 3.358714 3.587670 3.108204 3.453108 0.000000 1.820158 2.365702 2.490839 4.393760 5.907786 2.337013 3.636392 4.397141 4.154019 3.729182 4.112937 3.617701 4.945656 4.721536 4.825628 4.365370 3.182508 3.703039 3.293673 2.592836 3.308296 0.980452 0.000000 3.363880 3.806225 3.943819 4.808183 7.267724 2.471822 4.822091 5.502146 4.820074 4.648823 5.402900 4.189923 6.314683 6.103637 4.875626 4.411906 3.450988 3.814969 4.531294 4.006544 4.347138 0.964572 1.566647 0.000000 3.623085 3.269469 4.561953 3.002670 4.945242 3.817437 2.811790 3.483312 2.488236 2.818046 3.191585 1.445181 4.155092 4.315578 4.047777 4.261348 4.385434 5.280393 3.752627 3.575547 4.165486 2.867174 3.075243 3.481723 0.000000 3.219892 2.640541 4.098036 3.659518 4.429440 4.326272 1.883012 2.507385 2.939118 3.065377 2.387019 1.998238 3.637588 3.959039 4.842909 5.003512 4.904679 5.786745 3.763495 3.433913 4.349868 3.216395 3.128308 3.832365 0.977152 0.000000 3.238898 3.104865 4.159509 3.223717 5.505902 3.119481 3.172022 3.889259 2.912284 3.061658 3.658279 1.986358 4.634539 4.658222 3.970545 3.985110 3.833169 4.653407 3.690809 3.389659 3.932342 1.941410 2.278793 2.508641 0.975208 1.567148 0.000000 6.647780 6.912451 7.481889 2.286904 7.047748 3.914715 7.053050 7.934984 3.297203 3.691336 6.872019 3.857783 6.516953 6.004809 0.962085 1.586287 3.446552 3.980823 4.652282 5.325543 4.215764 5.122069 5.759802 5.729851 4.925010 5.737157 4.887391 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:-1.4427,1.8214,-.8517;-2.1204,1.4118,-.2657;-1.9082,2.3825,-1.4826;1.6317,-1.6995,.6628;-2.9032,-2.6322,-1.1475;2.0807,1.4235,-.5164;-2.8233,.2053,.8199;-3.6915,.2888,1.2304;.6157,-1.7246,.6495;.331,-1.3528,-.2409;-2.8401,-.6003,.2516;.2377,-1.036,1.3499;-2.4473,-1.8104,-.9399;-1.7232,-1.7103,-1.5736;3.1227,-1.3256,.5081;3.2368,-.5965,-.1311;2.5203,.807,-1.1386;3.1079,1.337,-1.6891;-.0021,-.4836,-1.5901;-.5205,.3354,-1.4502;.8763,-.1742,-1.8714;.8347,2.2134,.6229;.0224,2.3487,.0909;1.0573,3.0603,1.0274;-.329,.0553,2.1092;-1.2777,.1476,1.894;.1037,.8854,1.8358;3.906,-1.8842,.5096; 0.9443952 0.6056594 0.5356861 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= 2.38D-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 -688.661619474908 -688.661619475 1 6.864453037874e+02 -2.880601818620e+03 8.727821632108e+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. PT1623S Tue Aug 1 12:32:38 2023 -19.31229 -19.28909 -19.28697 -19.28121 -19.27952 -19.27640 -19.27290 -19.27006 -19.27003 -1.22151 -1.18526 -1.17492 -1.17032 -1.16794 -1.16388 -1.15829 -1.15396 -1.15229 -0.72189 -0.71035 -0.70948 -0.70190 -0.69584 -0.69189 -0.68969 -0.68542 -0.68200 -0.67277 -0.58785 -0.58468 -0.56612 -0.56194 -0.55441 -0.54283 -0.54088 -0.52674 -0.51790 -0.48868 -0.48404 -0.48073 -0.47855 -0.47222 -0.47006 -0.46486 -0.46116 -0.14127 -0.11000 -0.09929 -0.08339 -0.07802 -0.07123 -0.05015 -0.03566 -0.02329 -0.01629 -0.01311 -0.00252 0.00154 0.00790 0.01125 0.02067 0.02423 0.03174 0.03761 0.04627 0.04968 0.05221 0.06184 0.06637 0.07289 0.08260 0.08897 0.09256 0.09786 0.10064 0.10991 0.11456 0.11643 0.11827 0.12432 0.12642 0.12992 0.13712 0.14408 0.15296 0.15805 0.16658 0.17601 0.19123 0.19588 0.21846 0.22039 0.23156 0.27314 0.28435 0.29855 0.30836 0.31454 0.32771 0.34989 0.36757 0.37814 0.37933 0.38721 0.39921 0.40538 0.41405 0.43256 0.43623 0.44597 0.45023 0.46071 0.48014 0.48654 0.49124 0.50510 0.52363 0.53257 0.54057 0.75028 0.76663 0.77064 0.78749 0.80203 0.81257 0.83379 0.84712 0.85813 0.86410 0.87868 0.88244 0.89243 0.90048 0.90296 0.90655 0.91660 0.92068 0.92791 0.93929 0.94084 0.94789 0.96569 0.97865 0.98600 0.99936 1.01568 1.06562 1.07713 1.11005 1.11707 1.11948 1.13604 1.14675 1.16853 1.18091 1.19729 1.20026 1.20660 1.22934 1.24586 1.26427 1.27055 1.28935 1.29188 1.29882 1.32875 1.34738 1.35095 1.37171 1.38771 1.38805 1.41133 1.44303 1.44624 1.45749 1.46580 1.47524 1.48249 1.49105 1.51969 1.52615 1.55865 1.57048 1.58627 1.60084 1.64220 1.65800 1.67154 1.67721 1.70900 1.72487 1.77287 1.87615 1.87856 1.88440 1.89179 1.89784 1.90253 1.98436 2.02179 2.03757 2.05975 2.08610 2.09020 2.14599 2.15499 2.16022 2.17092 2.19963 2.21194 2.23885 2.30050 2.32347 2.33061 2.36710 2.39062 2.39330 2.41158 2.46391 2.49725 2.50074 2.51141 2.52025 2.55818 2.59283 2.60894 2.63392 2.65869 2.71242 2.75000 2.76847 2.92333 2.92883 2.93310 2.94806 2.95199 2.98023 2.98412 2.98859 2.99530 3.00487 3.00679 3.01299 3.02870 3.03871 3.04224 3.07296 3.13757 3.14769 3.14978 3.15988 3.16958 3.17984 3.18859 3.19826 3.20934 3.22539 3.42210 3.53358 3.54796 3.55795 3.57371 3.57881 3.58704 3.59581 3.60945 3.67833 3.73407 3.73969 3.74637 3.75853 3.77385 3.77781 3.79024 3.79694 3.87094 4.81006 4.82570 4.82753 4.85860 4.86993 4.88623 4.89771 4.91228 5.02331 5.19290 5.23850 5.24374 5.26868 5.29379 5.31828 5.32643 5.34994 5.48624 5.49760 5.50637 5.51184 5.51719 5.52175 5.54641 5.55854 5.56795 5.65176 49.72513 49.73362 49.74241 49.75743 49.76160 49.77056 49.78772 49.80271 49.82303 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 -0.699863 0.358870 0.336921 0.474444 0.345204 0.349719 -0.723925 0.345583 -0.558906 0.375953 0.401788 0.472658 -0.661465 0.338586 -0.660859 0.367374 -0.677780 0.327873 -0.680455 0.348753 0.374262 -0.672672 0.358955 0.328996 -0.596690 0.360537 0.325492 0.340646 1.00000 -0.2450 2.6763 -2.4428 3.6318 -12.2039 -31.3551 -53.0461 0.8149 -3.3384 1.1822 19.9978 0.8466 -20.8444 0.8149 -3.3384 1.1822 10.2792 28.1464 -20.5629 0.1678 -21.9048 -7.6367 -5.4950 12.5318 -12.0551 -11.4378 -722.8431 -524.8658 -537.0297 -55.6822 -101.1247 54.1246 41.9379 -18.1567 -5.5301 -155.5574 -243.5889 -153.6210 -21.8669 64.8001 17.2292 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-185 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF6 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6616195 RMSD=3.551e-09 Dipole=-0.7799552,-1.1966039,-0.0380599 Quadrupole=8.9327966,-3.4713339,-5.4614628,-9.1929171,-0.224575,9.628716 PG=C01 [X(H19O9)] 0 -2.2946435668 -0.9022596736 -0.2447178863 0 -2.5583962935 0.0437377089 -0.166790797 0 -3.0775470047 -1.4356218343 -0.0652997967 0 2.3540978086 0.6145432947 0.2357843546 0 -1.2668949535 1.8756039169 3.3997443041 0 0.9270777309 -2.0680522793 -1.2176049475 0 -2.3509521744 1.7762627928 0.121985511 0 -3.0581031868 2.4261257958 0.0386968502 0 1.5107300516 1.0836655784 0.5549869346 0 0.9361562267 0.3793524356 0.985873435 0 -2.0397886347 1.7947555909 1.0575046801 0 0.9493950454 1.4022015807 -0.276363561 0 -1.2752484739 1.3877736673 2.570088917 0 -0.8200899042 0.5475681323 2.7211175512 0 3.3893206015 -0.3748973149 -0.3438084841 0 3.0055376639 -1.26744948 -0.4400639415 0 1.5155260514 -2.3960238806 -0.5058630677 0 1.646962035 -3.3379024903 -0.6635182365 0 -0.0102234642 -0.8924089111 1.4029302964 0 -0.8470997235 -0.981088005 0.9020147363 0 0.523016901 -1.6588143656 1.1293898634 0 -0.3458275179 -1.0885798092 -2.1636174626 0 -1.184228304 -1.1699170604 -1.6618668361 0 -0.5317100248 -1.340903614 -3.0758559865 0 0.0306968928 1.6396683296 -1.3663873166 0 -0.8491457295 1.871305283 -1.0099497623 0 -0.0787093374 0.8118377218 -1.8701297437 0 4.3369472497 -0.4416527249 -0.1916383399 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:-2.2946,-.9023,-.2447;-2.5584,.0437,-.1668;-3.0775,-1.4356,-.0653;2.3541,.6145,.2358;-1.2669,1.8756,3.3997;.9271,-2.0681,-1.2176;-2.351,1.7763,.122;-3.0581,2.4261,.0387;1.5107,1.0837,.555;.9362,.3794,.9859;-2.0398,1.7948,1.0575;.9494,1.4022,-.2764;-1.2752,1.3878,2.5701;-.8201,.5476,2.7211;3.3893,-.3749,-.3438;3.0055,-1.2674,-.4401;1.5155,-2.396,-.5059;1.647,-3.3379,-.6635;-.0102,-.8924,1.4029;-.8471,-.9811,.902;.523,-1.6588,1.1294;-.3458,-1.0886,-2.1636;-1.1842,-1.1699,-1.6619;-.5317,-1.3409,-3.0759;.0307,1.6397,-1.3664;-.8491,1.8713,-1.0099;-.0787,.8118,-1.8701;4.3369,-.4417,-.1916; 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/ CONF6 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 45 632.7403036232 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) -0.0275714765 0.000000 0.985165 0.000000 0.964160 1.571090 0.000000 4.913489 4.961903 5.813484 0.000000 4.696264 4.212349 5.123398 4.971167 0.000000 3.561611 4.208610 4.214830 3.368241 6.456458 0.000000 2.704094 1.768634 3.298366 4.847684 3.453802 5.226733 0.000000 3.426565 2.442889 3.863197 5.710744 3.848135 6.136579 0.964013 0.000000 4.366268 4.261479 5.271039 1.016482 4.054012 3.662794 3.947122 4.789884 0.000000 3.687133 3.695020 4.528676 1.621267 3.594298 3.293203 3.674608 4.586996 1.005910 0.000000 3.005765 2.198617 3.573929 4.623242 2.467790 5.375845 0.986084 1.572756 3.655729 3.296171 0.000000 3.979363 3.763247 4.930928 1.689938 4.318544 3.595705 3.345280 4.148220 1.052476 1.624696 3.296744 0.000000 3.769159 3.308083 4.262055 4.383950 0.962484 5.580287 2.702087 3.265684 3.451781 2.901200 1.743005 3.612691 0.000000 3.615590 3.408162 4.097960 4.031976 1.556871 5.040595 3.257103 3.966493 3.226801 2.474625 2.410550 3.584183 0.967432 0.000000 5.709236 5.965059 6.559198 1.544865 6.384300 3.113348 6.147779 7.039980 2.542507 2.890495 6.012179 3.019249 5.775466 5.288086 0.000000 5.316338 5.722871 6.096938 2.103103 6.548022 2.359138 6.186442 7.116140 2.958432 3.004595 6.088935 3.373656 5.868250 5.284201 0.976322 0.000000 4.100844 4.760698 4.713044 3.211971 6.422028 0.980007 5.722921 6.668415 3.637810 3.203695 5.713757 3.847037 5.618454 4.953104 2.760855 1.870333 0.000000 4.652312 5.419157 5.128111 4.114683 7.223663 1.561334 6.538732 7.473605 4.588418 4.128404 6.549674 4.806774 6.428650 5.713054 3.452163 2.486450 0.963984 0.000000 2.816632 3.135854 3.443727 3.036964 3.637085 3.021237 3.773810 4.707800 2.633852 1.639191 3.385160 3.001022 2.856883 2.113536 3.856918 3.554166 2.869192 3.605123 0.000000 1.848403 2.262996 2.473296 3.638347 3.817796 2.970183 3.236202 4.152464 3.153252 2.244512 3.025226 3.208744 2.928701 2.376269 4.457219 4.089742 3.092922 3.771712 0.979358 0.000000 3.224866 3.751516 3.800152 3.052793 4.566225 2.416428 4.590677 5.540827 2.970978 2.084563 4.301196 3.395255 3.819826 3.034083 3.469071 2.962982 2.050025 2.701316 0.972906 1.545391 0.000000 2.741309 3.188247 3.462032 3.993414 6.370694 1.864026 4.177539 4.955783 3.944143 3.703728 4.643141 3.382798 5.422557 5.173252 4.215730 3.772834 2.814640 3.358714 3.587670 3.108204 3.453108 0.000000 1.820158 2.365702 2.490839 4.393760 5.907786 2.337013 3.636392 4.397141 4.154019 3.729182 4.112937 3.617701 4.945656 4.721536 4.825628 4.365370 3.182508 3.703039 3.293673 2.592836 3.308296 0.980452 0.000000 3.363880 3.806225 3.943819 4.808183 7.267724 2.471822 4.822091 5.502146 4.820074 4.648823 5.402900 4.189923 6.314683 6.103637 4.875626 4.411906 3.450988 3.814969 4.531294 4.006544 4.347138 0.964572 1.566647 0.000000 3.623085 3.269469 4.561953 3.002670 4.945242 3.817437 2.811790 3.483312 2.488236 2.818046 3.191585 1.445181 4.155092 4.315578 4.047777 4.261348 4.385434 5.280393 3.752627 3.575547 4.165486 2.867174 3.075243 3.481723 0.000000 3.219892 2.640541 4.098036 3.659518 4.429440 4.326272 1.883012 2.507385 2.939118 3.065377 2.387019 1.998238 3.637588 3.959039 4.842909 5.003512 4.904679 5.786745 3.763495 3.433913 4.349868 3.216395 3.128308 3.832365 0.977152 0.000000 3.238898 3.104865 4.159509 3.223717 5.505902 3.119481 3.172022 3.889259 2.912284 3.061658 3.658279 1.986358 4.634539 4.658222 3.970545 3.985110 3.833169 4.653407 3.690809 3.389659 3.932342 1.941410 2.278793 2.508641 0.975208 1.567148 0.000000 6.647780 6.912451 7.481889 2.286904 7.047748 3.914715 7.053050 7.934984 3.297203 3.691336 6.872019 3.857783 6.516953 6.004809 0.962085 1.586287 3.446552 3.980823 4.652282 5.325543 4.215764 5.122069 5.759802 5.729851 4.925010 5.737157 4.887391 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:-1.4427,1.8214,-.8517;-2.1204,1.4118,-.2657;-1.9082,2.3825,-1.4826;1.6317,-1.6995,.6628;-2.9032,-2.6322,-1.1475;2.0807,1.4235,-.5164;-2.8233,.2053,.8199;-3.6915,.2888,1.2304;.6157,-1.7246,.6495;.331,-1.3528,-.2409;-2.8401,-.6003,.2516;.2377,-1.036,1.3499;-2.4473,-1.8104,-.9399;-1.7232,-1.7103,-1.5736;3.1227,-1.3256,.5081;3.2368,-.5965,-.1311;2.5203,.807,-1.1386;3.1079,1.337,-1.6891;-.0021,-.4836,-1.5901;-.5205,.3354,-1.4502;.8763,-.1742,-1.8714;.8347,2.2134,.6229;.0224,2.3487,.0909;1.0573,3.0603,1.0274;-.329,.0553,2.1092;-1.2777,.1476,1.894;.1037,.8854,1.8358;3.906,-1.8842,.5096; 0.9443952 0.6056594 0.5356861 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= 1.28D-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 -688.669417996395 -688.688121651497 -0.018703655102 -688.688217243222 -0.000095591725 -688.688264908769 -0.000047665547 -688.688275018418 -0.000010109649 -688.688275174060 -0.000000155642 -688.688275218882 -0.000000044822 -688.688275221049 -0.000000002167 -688.688275221103 -0.000000000054 -688.688275221 9 6.863757072571e+02 -2.880646916362e+03 8.728702017368e+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. PT1386.900S Tue Aug 1 12:35:31 2023 -19.31252 -19.28760 -19.28556 -19.28059 -19.27812 -19.27581 -19.27299 -19.27086 -19.26998 -1.22061 -1.18329 -1.17299 -1.16878 -1.16633 -1.16253 -1.15699 -1.15281 -1.15100 -0.72099 -0.70884 -0.70827 -0.69985 -0.69429 -0.69045 -0.68822 -0.68361 -0.68139 -0.67139 -0.58734 -0.58468 -0.56573 -0.56162 -0.55389 -0.54293 -0.54076 -0.52695 -0.51851 -0.48796 -0.48327 -0.48052 -0.47800 -0.47282 -0.47038 -0.46604 -0.46205 -0.14152 -0.11066 -0.09993 -0.08415 -0.07905 -0.07201 -0.05143 -0.03639 -0.02315 -0.01691 -0.01349 -0.00346 0.00127 0.00707 0.01002 0.01958 0.02277 0.02958 0.03576 0.04366 0.04695 0.04990 0.05962 0.06421 0.06968 0.07820 0.08548 0.08829 0.09554 0.09757 0.10716 0.11144 0.11461 0.11618 0.12151 0.12207 0.12627 0.13350 0.14108 0.15141 0.15487 0.15779 0.16800 0.18042 0.18384 0.20934 0.21188 0.22511 0.25251 0.27026 0.27795 0.29384 0.30279 0.30605 0.32692 0.33306 0.33903 0.34789 0.36016 0.36185 0.37494 0.38434 0.39100 0.39951 0.40630 0.40946 0.41497 0.42239 0.42916 0.43413 0.44279 0.46500 0.47871 0.47998 0.48917 0.50712 0.51026 0.51681 0.52150 0.54406 0.54986 0.55544 0.56717 0.57015 0.59211 0.59713 0.61599 0.62990 0.63385 0.65115 0.65518 0.65924 0.67578 0.68018 0.68876 0.69538 0.71258 0.72040 0.72607 0.73550 0.74178 0.74789 0.75521 0.76070 0.76507 0.76979 0.77541 0.78515 0.79985 0.80999 0.81890 0.82314 0.82578 0.83952 0.84342 0.85565 0.86136 0.87212 0.87621 0.87945 0.88936 0.90723 0.91375 0.92565 0.93032 0.93368 0.94749 0.95815 0.95968 0.97380 0.97584 0.98440 0.98780 1.00189 1.00974 1.01920 1.03237 1.04110 1.05029 1.06495 1.06839 1.06965 1.07295 1.08648 1.09697 1.11011 1.11645 1.12071 1.13321 1.14448 1.15004 1.16546 1.17359 1.18018 1.19306 1.19457 1.20306 1.20952 1.22713 1.23542 1.24920 1.25411 1.26121 1.27283 1.28873 1.31422 1.33666 1.34882 1.35985 1.37098 1.37576 1.38505 1.38775 1.40079 1.41049 1.41994 1.43458 1.44150 1.45533 1.46198 1.48101 1.48642 1.49371 1.52314 1.54499 1.56751 1.57785 1.59731 1.62224 1.62781 1.66451 1.67952 1.70147 1.70838 1.74553 1.75528 1.77159 1.79166 1.81558 1.87926 1.90763 1.92444 1.95228 1.96898 1.99118 2.01840 2.05724 2.10292 2.11944 2.12311 2.17236 2.18326 2.55846 2.56266 2.57201 2.58542 2.59556 2.60913 2.63136 2.65092 2.66135 2.66392 2.70569 2.70915 2.71547 2.76369 2.83116 2.84926 2.86175 2.88736 2.89627 2.94790 2.98450 2.99422 3.03569 3.04467 3.05321 3.07826 3.10170 3.10918 3.11064 3.13142 3.13464 3.14054 3.15702 3.16257 3.17831 3.19295 3.20956 3.21886 3.22522 3.24358 3.24648 3.25996 3.26686 3.27546 3.28489 3.29163 3.29586 3.30476 3.30714 3.32384 3.33330 3.33710 3.34345 3.36094 3.37269 3.38074 3.39007 3.40075 3.41028 3.41574 3.42530 3.45187 3.45410 3.48977 3.62284 3.64957 3.66974 3.69571 3.70149 3.70922 3.75062 3.76934 3.77649 3.84005 3.84525 3.86459 3.88004 3.89034 3.91108 3.91551 3.93622 3.94796 3.96877 3.98012 3.99949 4.00891 4.01773 4.04926 4.05740 4.07079 4.12782 4.15125 4.17502 4.18888 4.19443 4.22579 4.23611 4.25968 4.26640 4.27067 4.28400 4.29991 4.46480 4.47981 4.48639 4.49164 4.50324 4.50881 4.53462 4.54440 4.58432 4.65417 4.66080 4.67603 4.69263 4.70121 4.71279 4.71577 4.75826 4.76518 4.78232 4.86910 4.90218 4.92115 4.93768 4.95517 4.96812 4.98085 4.99533 5.01731 5.02268 5.03764 5.05981 5.07418 5.08281 5.09076 5.09666 5.10396 5.10903 5.12862 5.13725 5.14771 5.15272 5.16174 5.16867 5.17760 5.19041 5.19383 5.20695 5.21389 5.23661 5.24421 5.24761 5.25826 5.26481 5.29348 5.30035 5.30959 5.31500 5.32461 5.33477 5.34283 5.36292 5.37369 5.39090 5.41888 5.42320 5.42908 5.43573 5.44411 5.44730 5.45229 5.46240 5.48093 5.49536 5.51077 5.51522 5.52204 5.55160 5.56699 5.60066 5.61230 5.61553 5.63448 5.63601 5.64466 5.66194 5.67814 5.68213 5.68480 5.75402 5.77222 6.56315 6.67452 6.80558 6.81131 6.82700 6.83021 6.84440 6.84597 6.85739 6.86077 6.88068 6.88372 6.89339 6.91602 6.92129 6.94297 6.96268 7.00056 7.02230 14.19964 14.20664 14.21081 14.21787 14.22349 14.22668 14.23458 14.24194 14.25712 14.26838 14.26900 14.27369 14.27980 14.28485 14.29836 14.30241 14.30857 14.31284 14.31687 14.32617 14.33311 14.34145 14.34587 14.34733 14.36117 14.37195 14.39620 14.52582 14.53548 14.53832 14.53837 14.55393 14.55888 14.56417 14.57592 14.70021 14.78647 14.89593 14.90131 14.90273 14.91232 14.91802 14.92164 14.95834 14.97212 49.84239 49.85577 49.87198 49.87702 49.89091 49.89400 49.90631 49.92820 49.95439 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 -0.661066 0.378727 0.284525 0.503896 0.274691 0.373554 -0.674786 0.291221 -0.682523 0.458295 0.408836 0.558201 -0.538754 0.280869 -0.608058 0.361134 -0.640601 0.289645 -0.616956 0.348782 0.297606 -0.652702 0.371461 0.287417 -0.627306 0.343118 0.324028 0.266749 1.00000 -0.2229 2.4539 -2.2164 3.3142 -12.6501 -31.4738 -52.2872 0.7035 -3.1739 0.9768 19.4869 0.6632 -20.1501 0.7035 -3.1739 0.9768 9.5975 26.5622 -18.9404 0.2695 -21.8817 -6.7263 -4.8309 12.0446 -11.3190 -11.2231 -731.3719 -526.1993 -530.3097 -55.4503 -98.8359 52.5226 39.7819 -18.3213 -6.3159 -157.5925 -242.3184 -153.6152 -22.2187 64.5800 16.2411 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-185 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF6 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6882752 RMSD=6.153e-09 Dipole=-0.7131152,-1.090834,-0.0413107 Quadrupole=8.7716558,-3.326281,-5.4453749,-8.8723,-0.3131519,9.2744159 PG=C01 [X(H19O9)] 0 -2.2946435668 -0.9022596736 -0.2447178863 0 -2.5583962935 0.0437377089 -0.166790797 0 -3.0775470047 -1.4356218343 -0.0652997967 0 2.3540978086 0.6145432947 0.2357843546 0 -1.2668949535 1.8756039169 3.3997443041 0 0.9270777309 -2.0680522793 -1.2176049475 0 -2.3509521744 1.7762627928 0.121985511 0 -3.0581031868 2.4261257958 0.0386968502 0 1.5107300516 1.0836655784 0.5549869346 0 0.9361562267 0.3793524356 0.985873435 0 -2.0397886347 1.7947555909 1.0575046801 0 0.9493950454 1.4022015807 -0.276363561 0 -1.2752484739 1.3877736673 2.570088917 0 -0.8200899042 0.5475681323 2.7211175512 0 3.3893206015 -0.3748973149 -0.3438084841 0 3.0055376639 -1.26744948 -0.4400639415 0 1.5155260514 -2.3960238806 -0.5058630677 0 1.646962035 -3.3379024903 -0.6635182365 0 -0.0102234642 -0.8924089111 1.4029302964 0 -0.8470997235 -0.981088005 0.9020147363 0 0.523016901 -1.6588143656 1.1293898634 0 -0.3458275179 -1.0885798092 -2.1636174626 0 -1.184228304 -1.1699170604 -1.6618668361 0 -0.5317100248 -1.340903614 -3.0758559865 0 0.0306968928 1.6396683296 -1.3663873166 0 -0.8491457295 1.871305283 -1.0099497623 0 -0.0787093374 0.8118377218 -1.8701297437 0 4.3369472497 -0.4416527249 -0.1916383399