Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization basicity/ CONF99 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.943,-1.566,-1.0236;-2.3184,-.713,-1.3281;-2.6624,-2.1952,-.9527;2.3389,.2973,-.0735;-.3727,.9133,2.8925;1.3265,-4.3699,1.0436;-1.135,2.4613,.0257;-1.204,3.3925,.25;1.8179,-.1973,-.7875;1.1284,-.7784,-.2838;-.8042,1.9926,.822;1.2949,.4957,-1.3573;-.0119,.9469,2.0028;-.0714,.0359,1.6355;2.8014,1.0087,1.238;2.0162,1.2372,1.7563;.7304,-3.7877,1.5197;.7233,-4.0888,2.4305;.0599,-1.3702,.5834;-.7563,-1.5078,.015;.3134,-2.2455,.9595;-2.6897,.9121,-1.7591;-3.5317,1.1917,-2.1237;-2.4488,1.5435,-1.065;.4735,1.5237,-2.0054;-.0763,1.9957,-1.3468;-.1362,1.2077,-2.68;3.4003,1.7587,1.2534; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228767/Gau-2453.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228767/" 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/ CONF99 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 4 4 5 6 7 7 7 9 9 10 11 12 13 14 15 15 17 17 19 19 22 22 25 25 2 3 20 22 9 15 13 17 8 11 26 10 12 19 13 25 14 19 16 28 18 21 20 21 23 24 26 27 0.9804 0.9583 1.5781 1.7218 1.0128 1.562 0.9606 0.9596 0.9603 0.9815 1.7948 1.0329 1.0385 1.498 1.7651 1.4668 0.9841 1.7611 0.9682 0.9599 0.9593 1.693 1.0042 0.9857 0.9592 0.9688 0.9792 0.9627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 5 5 11 13 4 4 16 6 6 18 10 10 10 14 14 20 2 2 23 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 20 20 11 26 26 10 12 12 11 14 14 19 16 28 28 18 21 21 14 20 21 20 21 21 23 24 24 26 27 27 107.867 117.403 122.683 107.3255 118.1997 107.3201 105.9203 108.659 107.8639 118.1431 106.8936 105.7589 163.271 108.4709 123.6507 108.2392 106.5762 122.7803 126.7415 94.7947 107.8312 112.8449 112.7649 120.0156 107.6569 124.0242 112.4698 107.4914 110.7948 115.738 105.899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 9 9 7 9 1 17 7 1 9 9 7 9 1 17 7 2 4 10 11 12 20 21 26 2 4 10 11 12 20 21 26 22 15 19 13 25 19 19 25 22 15 19 13 25 19 19 25 4 7 7 1 1 7 3 1 4 7 7 1 1 7 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.021 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.158 170.2335 172.5092 177.7808 174.6321 177.7204 167.5441 181.2543 168.8294 185.6095 170.2244 173.1618 186.6562 182.5425 186.2449 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 2 3 3 3 3 3 20 20 8 8 26 26 8 8 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 11 13 13 13 6 6 6 18 18 18 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 13 13 13 13 25 25 25 25 15 15 15 15 19 19 19 19 19 19 25 25 25 25 14 14 19 19 19 19 19 19 19 19 19 10 14 21 10 14 21 23 24 23 24 5 14 5 14 12 27 12 27 16 28 16 28 14 20 21 14 20 21 26 27 26 27 19 19 10 20 21 10 14 20 10 14 20 -66.9385 33.7468 171.7089 153.5711 -105.7436 32.2185 -13.6042 119.5051 -157.6132 -24.5039 56.9732 176.5859 -176.444 -56.8313 126.6479 -111.4065 4.9814 126.9269 -43.5252 -169.8497 68.2818 -58.0427 37.7949 152.0446 -86.274 -75.3692 38.8805 160.5619 -56.2181 -175.4243 56.0121 -63.1941 -176.8592 56.4209 18.0113 -93.6087 137.9055 -28.0521 -139.4147 89.5714 127.5891 16.2265 -114.7874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 609.4856626141 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.82D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 51 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00107 0.00154 0.00177 0.00234 0.00271 0.00313 0.00430 0.00546 0.00704 0.00870 0.00988 0.01066 0.01085 0.01389 0.01665 0.02057 0.02302 0.02356 0.02698 0.02895 0.02941 0.03120 0.03161 0.03503 0.03723 0.03869 0.04120 0.04518 0.04726 0.05097 0.05472 0.05730 0.06220 0.06811 0.07026 0.07334 0.07653 0.08164 0.08309 0.09087 0.09548 0.10333 0.10877 0.11534 0.11808 0.12577 0.13250 0.14667 0.14866 0.15682 0.15852 0.16247 0.17416 0.18123 0.22291 0.37842 0.38064 0.43178 0.45091 0.45710 0.48574 0.50172 0.50806 0.51635 0.52331 0.53338 0.54551 0.55194 0.55385 0.55582 0.55630 0.55695 0.56042 0.56612 0.58809 0.66710 7.70343 -3.44927819e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 1.84932 1.81667 3.13893 3.39308 1.90820 2.99517 1.82164 1.82053 1.82125 1.85364 3.51563 1.92726 1.97075 2.95781 3.46150 2.78146 1.86329 3.36766 1.84130 1.81836 1.82006 3.28112 1.87688 1.85892 1.82046 1.84243 1.84807 1.83048 1.88819 2.13279 2.25102 1.86750 2.10740 1.89504 1.84995 1.87046 1.87232 2.04830 1.86589 1.90912 2.82770 1.94189 2.27135 1.90931 1.85872 2.18379 2.23001 1.66208 1.89218 2.00276 1.91668 2.09010 1.88577 2.13190 1.95157 1.87304 1.90943 2.07370 1.81738 2.88519 2.88287 2.95163 3.00028 3.11701 2.96840 3.17500 2.75950 3.16526 3.00256 3.21560 2.95752 2.98599 3.23841 3.18620 3.17588 -1.00765 0.72915 3.08689 2.28720 -2.25918 0.09856 0.11092 2.39257 -2.91791 -0.63626 0.95120 3.08362 -3.05689 -0.92446 2.13500 -2.02277 -0.07657 2.04884 -0.45536 2.01658 1.46705 -2.34420 0.56199 2.50433 -1.61921 -1.37812 0.56422 2.72386 -0.69490 -2.74146 1.24298 -0.80359 -3.08921 0.95934 0.27960 -1.67038 2.41677 -0.57212 -2.51047 1.53537 2.73022 0.79187 -1.44548 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00003 0.00003 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00002 0.00010 -0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00005 -0.00007 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00000 0.00024 -0.00000 -0.00001 0.00002 0.00010 0.00006 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00010 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00007 0.00001 -0.00001 0.00008 -0.00004 0.00001 -0.00004 -0.00001 -0.00007 0.00002 -0.00001 -0.00008 -0.00027 -0.00031 -0.00004 -0.00002 -0.00002 0.00002 -0.00001 0.00007 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00003 -0.00003 0.00003 0.00006 0.00004 0.00006 -0.00000 -0.00016 0.00001 -0.00023 0.00003 0.00004 -0.00002 0.00001 -0.00005 -0.00015 0.00002 -0.00002 0.00034 0.00032 0.00025 -0.00017 -0.00019 -0.00026 0.00023 0.00018 -0.00024 -0.00029 -0.00019 -0.00022 -0.00012 -0.00015 -0.00000 -0.00009 -0.00005 -0.00014 0.00028 -0.00095 0.00028 -0.00095 -0.00007 -0.00008 -0.00007 -0.00004 -0.00005 -0.00004 0.00021 0.00025 0.00019 0.00023 0.00030 0.00038 -0.00036 -0.00042 -0.00040 -0.00025 -0.00022 -0.00020 -0.00009 -0.00005 -0.00003 -0.00001 0.00000 0.00008 0.00013 -0.00004 0.00015 -0.00000 0.00000 -0.00000 -0.00001 0.00020 0.00003 0.00001 -0.00013 0.00010 -0.00004 0.00000 0.00005 -0.00001 -0.00000 0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00009 0.00004 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00004 -0.00003 0.00022 -0.00004 -0.00000 0.00003 0.00006 -0.00007 0.00010 -0.00004 0.00005 -0.00001 -0.00002 0.00003 -0.00002 0.00000 0.00005 -0.00002 0.00000 0.00009 0.00002 -0.00001 0.00003 0.00006 -0.00012 -0.00007 -0.00012 -0.00000 -0.00016 -0.00008 0.00004 0.00002 -0.00000 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00013 -0.00018 -0.00016 0.00018 0.00017 0.00007 0.00006 0.00005 -0.00000 0.00001 -0.00004 -0.00002 -0.00006 0.00005 0.00002 -0.00017 -0.00000 -0.00015 0.00001 0.00001 0.00006 0.00007 -0.00002 0.00002 0.00004 -0.00000 -0.00005 0.00006 0.00001 -0.00007 -0.00001 0.00008 -0.00001 -0.00002 0.00020 0.00029 0.00026 -0.00047 -0.00038 -0.00041 -0.00000 0.00001 0.00003 0.00005 -0.00003 0.00019 0.00000 0.00001 0.00001 -0.00001 0.00044 0.00002 0.00000 -0.00011 0.00020 0.00002 0.00001 0.00003 0.00001 0.00000 0.00001 0.00007 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00008 0.00001 -0.00000 0.00009 -0.00012 0.00005 -0.00003 0.00001 -0.00011 0.00000 -0.00002 -0.00004 -0.00030 -0.00010 -0.00008 -0.00002 0.00000 0.00009 -0.00008 0.00016 -0.00007 0.00003 -0.00000 -0.00003 0.00001 -0.00005 0.00001 0.00008 -0.00005 -0.00002 0.00012 0.00008 0.00002 0.00009 0.00006 -0.00028 -0.00006 -0.00035 0.00002 -0.00011 -0.00010 0.00004 -0.00002 -0.00016 0.00004 0.00001 0.00036 0.00029 0.00023 -0.00030 -0.00037 -0.00042 0.00041 0.00036 -0.00017 -0.00023 -0.00014 -0.00022 -0.00011 -0.00019 -0.00002 -0.00014 0.00000 -0.00012 0.00011 -0.00096 0.00013 -0.00094 -0.00006 -0.00003 -0.00000 -0.00005 -0.00002 0.00000 0.00021 0.00020 0.00025 0.00024 0.00023 0.00037 -0.00028 -0.00043 -0.00042 -0.00005 0.00007 0.00006 -0.00056 -0.00043 -0.00044 1.84932 1.81668 3.13896 3.39313 1.90817 2.99536 1.82164 1.82054 1.82125 1.85362 3.51607 1.92728 1.97076 2.95770 3.46170 2.78148 1.86329 3.36769 1.84131 1.81836 1.82007 3.28119 1.87689 1.85891 1.82046 1.84244 1.84806 1.83050 1.88820 2.13287 2.25102 1.86749 2.10749 1.89492 1.85000 1.87043 1.87233 2.04820 1.86589 1.90910 2.82766 1.94159 2.27126 1.90923 1.85870 2.18380 2.23010 1.66200 1.89235 2.00270 1.91671 2.09010 1.88574 2.13191 1.95153 1.87305 1.90951 2.07365 1.81736 2.88531 2.88295 2.95166 3.00037 3.11707 2.96812 3.17495 2.75915 3.16529 3.00244 3.21550 2.95756 2.98597 3.23825 3.18624 3.17589 -1.00729 0.72944 3.08713 2.28690 -2.25955 0.09814 0.11133 2.39292 -2.91809 -0.63649 0.95105 3.08340 -3.05700 -0.92465 2.13498 -2.02291 -0.07657 2.04873 -0.45525 2.01562 1.46718 -2.34514 0.56194 2.50431 -1.61921 -1.37817 0.56420 2.72386 -0.69469 -2.74126 1.24323 -0.80334 -3.08898 0.95971 0.27932 -1.67081 2.41635 -0.57217 -2.51040 1.53543 2.72966 0.79144 -1.44592 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000016 0.000951 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.694017e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 4 4 5 6 7 7 7 9 9 10 11 12 13 14 15 15 17 17 19 19 22 22 25 25 2 3 20 22 9 15 13 17 8 11 26 10 12 19 13 25 14 19 16 28 18 21 20 21 23 24 26 27 0.9786 0.9613 1.661 1.7955 1.0098 1.585 0.964 0.9634 0.9638 0.9809 1.8604 1.0199 1.0429 1.5652 1.8317 1.4719 0.986 1.7821 0.9744 0.9622 0.9631 1.7363 0.9932 0.9837 0.9633 0.975 0.978 0.9686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 4 4 10 5 5 11 13 4 4 16 6 6 18 10 10 10 14 14 20 2 2 23 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 20 20 11 26 26 10 12 12 11 14 14 19 16 28 28 18 21 21 14 20 21 20 21 21 23 24 24 26 27 27 108.1853 122.1999 128.9737 106.9996 120.7451 108.5781 105.9942 107.1695 107.2762 117.3591 106.9074 109.3845 162.0155 111.2622 130.139 109.3953 106.4968 125.1222 127.7703 95.2299 108.4142 114.75 109.8179 119.7538 108.0464 122.1488 111.8169 107.3175 109.4021 118.8143 104.1282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 9 9 7 9 1 17 7 1 9 9 7 9 1 17 2 4 10 11 12 20 21 26 2 4 10 11 12 20 21 22 15 19 13 25 19 19 25 22 15 19 13 25 19 19 4 7 7 1 1 7 3 1 4 7 7 1 1 7 3 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 165.3094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.1762 169.1161 171.9035 178.5916 170.0769 181.9143 158.1077 181.3562 172.0338 184.2405 169.4532 171.0848 185.5473 182.556 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 2 2 2 3 3 3 3 3 20 20 8 8 26 26 8 8 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 11 13 13 13 6 6 6 18 18 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 14 14 14 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 13 13 13 13 25 25 25 25 15 15 15 15 19 19 19 19 19 19 25 25 25 25 14 14 19 19 19 19 19 19 19 19 10 14 21 10 14 21 23 24 23 24 5 14 5 14 12 27 12 27 16 28 16 28 14 20 21 14 20 21 26 27 26 27 19 19 10 20 21 10 14 20 10 14 -57.734 41.7774 176.866 131.0471 -129.4415 5.6472 6.355 137.084 -167.184 -36.455 54.4996 176.6786 -175.1467 -52.9677 122.3264 -115.8962 -4.3873 117.3901 -26.0902 115.5414 84.0557 -134.3127 32.1998 143.4878 -92.7741 -78.9605 32.3275 156.0656 -39.8148 -157.0744 71.2175 -46.042 -176.9987 54.9663 16.0199 -95.7056 138.4706 -32.7799 -143.8395 87.9702 156.4302 45.3706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0248005137 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:-1.943,-1.566,-1.0236;-2.3184,-.7131,-1.3281;-2.6624,-2.1952,-.9527;2.3389,.2973,-.0735;-.3727,.9133,2.8925;1.3265,-4.3699,1.0436;-1.135,2.4613,.0257;-1.204,3.3925,.25;1.8179,-.1973,-.7875;1.1284,-.7784,-.2838;-.8042,1.9926,.8221;1.2949,.4957,-1.3573;-.0119,.9469,2.0028;-.0714,.0359,1.6355;2.8014,1.0087,1.238;2.0162,1.2372,1.7563;.7304,-3.7877,1.5197;.7233,-4.0888,2.4305;.0599,-1.3702,.5834;-.7563,-1.5078,.015;.3134,-2.2455,.9595;-2.6897,.9121,-1.7591;-3.5317,1.1917,-2.1237;-2.4488,1.5435,-1.065;.4735,1.5237,-2.0054;-.0763,1.9957,-1.3468;-.1362,1.2077,-2.68;3.4003,1.7587,1.2534; 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0.7845743 0.5768970 0.4433253 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= 321 320 321 321 321 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= 2.05D-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= 321 320 320 320 321 MxSgAt= 28 MxSgA2= 28. 1 3.13512290e-01 -2.16057756e-02 1.49141981e+00 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 0.001831901 0.000135450 -0.000041938 -0.001556535 0.001116526 -0.001137979 -0.002694281 -0.002680295 -0.000308679 -0.000788897 -0.000933471 -0.001820967 -0.001222572 0.000092601 0.003221527 0.002267229 -0.002778503 -0.002125324 -0.000412060 -0.002398586 -0.003840332 -0.000750062 0.003302533 0.001043949 0.001631389 -0.000563633 -0.000574761 0.000982616 0.001172662 -0.000480931 0.000518709 -0.000032118 0.002573261 0.001237918 -0.001334845 0.001210868 0.003241595 0.001640098 -0.002456093 -0.000347891 -0.002754553 -0.000214950 0.000082070 -0.001393394 -0.001217279 -0.003740240 0.001010884 0.002513084 -0.001240962 0.002752301 -0.000995070 -0.000309734 -0.001504400 0.003783670 -0.000335326 -0.000196253 0.000873963 0.001011760 -0.000528066 0.001118879 -0.000554045 0.000137453 0.000044059 0.003181177 -0.002060124 -0.001005339 -0.003192240 0.001021957 -0.001715629 0.001171291 0.003532261 0.002798904 0.000644339 0.000197524 -0.000154031 -0.001654427 0.001046647 0.000793272 -0.001953433 -0.000143087 -0.002819281 0.002950711 0.002142432 0.000933147 0.003840332 0.001800061 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.659739921945 -688.659743278602 -0.000003356657 -688.659743280060 -0.000000001457 -688.659743320633 -0.000000040574 -688.659743322320 -0.000000001686 -688.659743322367 -0.000000000047 -688.659743322378 -0.000000000011 -688.659743322 7 6.864462105312e+02 -2.832635696770e+03 8.491370653204e+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) PT20894.900S Tue Aug 1 12:36:39 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 -0.706457 0.421226 0.312159 0.442111 0.317803 0.305075 -0.714011 0.321957 -0.581109 0.424462 0.385804 0.488008 -0.673061 0.369832 -0.604539 0.330655 -0.625038 0.310163 -0.932046 0.468551 0.545623 -0.676214 0.330025 0.354643 -0.606843 0.364438 0.307890 0.318893 1.00000 -19.31120 -19.28072 -19.27508 -19.27470 -19.27440 -19.26731 -19.26705 -19.26700 -19.25176 -1.21968 -1.17380 -1.16783 -1.16593 -1.15960 -1.15587 -1.15272 -1.14835 -1.13477 -0.71593 -0.71348 -0.69981 -0.68866 -0.68700 -0.68418 -0.68397 -0.68132 -0.67384 -0.66780 -0.59285 -0.57394 -0.56670 -0.54981 -0.54618 -0.53439 -0.52308 -0.52213 -0.50449 -0.48078 -0.47553 -0.47292 -0.46957 -0.46585 -0.46329 -0.46189 -0.44634 -0.13337 -0.10554 -0.09867 -0.08024 -0.07644 -0.05789 -0.05205 -0.03095 -0.02146 -0.01556 -0.00689 -0.00622 -0.00220 0.00235 0.00647 0.01555 0.02611 0.03027 0.04264 0.04464 0.04973 0.05867 0.06336 0.06595 0.07698 0.08137 0.08437 0.09419 0.10044 0.10354 0.11214 0.11373 0.11512 0.12219 0.13018 0.13306 0.13383 0.14116 0.14733 0.15042 0.16706 0.17010 0.17633 0.17945 0.18414 0.20025 0.22186 0.22591 0.24119 0.25123 0.27756 0.28608 0.30570 0.32927 0.35825 0.36783 0.37711 0.38675 0.39695 0.40357 0.40820 0.41451 0.41974 0.44117 0.44638 0.45238 0.45527 0.46693 0.47641 0.49059 0.50699 0.52229 0.52903 0.56601 0.76901 0.78030 0.79125 0.81289 0.82459 0.83936 0.84534 0.84784 0.85428 0.86294 0.86771 0.87944 0.89211 0.89906 0.91006 0.91923 0.92341 0.92849 0.93579 0.93811 0.94643 0.95283 0.96617 0.97490 0.98657 0.99530 1.01766 1.08507 1.09946 1.10939 1.11938 1.12196 1.13705 1.14688 1.15803 1.17411 1.17999 1.19679 1.21324 1.21903 1.23103 1.23770 1.26932 1.27607 1.27989 1.31517 1.32086 1.34647 1.34817 1.36220 1.37729 1.38527 1.40132 1.40950 1.43061 1.45063 1.46154 1.47205 1.47323 1.50143 1.51435 1.52934 1.54328 1.55383 1.56814 1.60407 1.61336 1.66179 1.67226 1.69046 1.71578 1.75013 1.78055 1.84277 1.88437 1.89070 1.89134 1.90522 1.91891 1.94343 1.94702 2.02896 2.05667 2.09735 2.13109 2.14255 2.14306 2.16430 2.18110 2.20442 2.22623 2.24566 2.27203 2.30015 2.32530 2.34513 2.35308 2.38453 2.40350 2.42937 2.43111 2.49139 2.51873 2.53309 2.58075 2.59584 2.62285 2.64476 2.66077 2.68071 2.71834 2.73823 2.92995 2.93531 2.94153 2.95265 2.97155 2.97535 2.98107 2.99428 2.99702 3.00627 3.01395 3.01816 3.02460 3.02780 3.05216 3.08651 3.14343 3.15067 3.16181 3.16485 3.17717 3.17819 3.19132 3.20367 3.22215 3.22991 3.42465 3.55468 3.55755 3.56352 3.56803 3.58423 3.59145 3.60525 3.63584 3.68378 3.72455 3.73729 3.75873 3.76395 3.76914 3.78193 3.79074 3.80451 3.82551 4.79653 4.81643 4.81857 4.84585 4.86357 4.86802 4.88938 4.90372 5.00200 5.19286 5.23261 5.23874 5.24998 5.28636 5.29739 5.34250 5.37061 5.48136 5.49710 5.50822 5.50944 5.51898 5.53698 5.55619 5.56645 5.59653 5.63961 49.72011 49.73282 49.74550 49.75317 49.76196 49.77175 49.77988 49.79984 49.83786 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 -0.724349 0.404263 0.329743 0.419739 0.325051 0.307707 -0.704988 0.319924 -0.543647 0.412932 0.378170 0.496074 -0.677584 0.357176 -0.645545 0.345368 -0.629137 0.311341 -0.907590 0.459972 0.542101 -0.682666 0.332205 0.355096 -0.600441 0.345904 0.327112 0.346070 1.00000 8.92326088e-01 -2.59496752e-01 1.47616757e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2681 -0.6596 3.7520 4.4336 -7.2124 -26.1442 -48.7030 0.7947 -3.9141 5.2231 20.1408 1.2090 -21.3498 0.7947 -3.9141 5.2231 92.9564 3.9516 36.3362 4.9985 -63.9585 23.7318 10.9282 10.6219 9.1770 -8.3785 -418.1193 -524.1886 -396.5571 -164.4537 -68.6926 121.7763 -7.0132 7.0547 54.2535 -263.5504 -261.5163 -233.4848 17.3096 -19.4772 -12.4299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6597433 1.752E-9 8.374E-6 -2.8676248,10.094304,-7.2266792,-5.173629,11.7549905,-4.0340213 C01 [X(H19O9)] -0.6102044 -0.5612529 1.534699 -0.000030253 0.000009464 -0.000000206 0.000013343 -0.000013623 0.000008002 0.000005538 -0.000003883 -0.000005176 -0.000011693 -0.000008822 -0.000023742 0.000000171 -0.000001332 -0.000000589 0.000000621 0.000001907 -0.000000527 -0.000002499 0.000006173 0.000025761 0.000000979 0.000000831 -0.000001468 0.000007120 0.000015858 0.000010718 -0.000008875 -0.000011578 0.000015163 -0.000000732 0.000004967 -0.000010549 0.000000875 -0.000005076 -0.000000116 0.000003029 0.000002647 0.000003048 0.000011897 0.000003023 -0.000001602 0.000000807 0.000002279 0.000006659 0.000007955 -0.000000809 -0.000001849 -0.000005669 -0.000000177 -0.000001926 0.000002604 0.000001509 0.000000985 0.000000530 0.000011596 -0.000014860 0.000013396 -0.000012937 0.000004466 -0.000000719 -0.000005117 0.000001261 -0.000013216 0.000004564 -0.000012378 0.000000962 0.000001241 0.000001981 -0.000000313 -0.000005236 -0.000003893 0.000003286 0.000000628 0.000007530 0.000008197 -0.000000808 -0.000012437 -0.000000788 0.000000431 -0.000000238 -0.000006555 0.000002279 0.000005979 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:-2.0293,-1.5053,-.921;-2.3584,-.6586,-1.2851;-2.6649,-2.1928,-1.139;2.2792,.3995,-.1621;-.3748,.853,2.9284;1.4943,-4.4683,1.1661;-1.0731,2.5263,.0481;-1.1303,3.4552,.2985;1.8255,-.1902,-.8447;1.1965,-.7965,-.3185;-.7734,2.0333,.8414;1.2335,.4278,-1.4406;-.0058,.8784,2.0381;-.052,-.0401,1.6823;2.5541,1.3826,1.0504;1.8213,1.3654,1.6924;.9235,-3.8448,1.6282;.6206,-4.291,2.4263;.1224,-1.4536,.6112;-.7105,-1.5828,.0859;.3821,-2.3237,.9896;-2.546,1.0443,-1.8226;-3.3412,1.3566,-2.2678;-2.3485,1.6745,-1.1054;.3305,1.3961,-2.0837;-.0402,1.9949,-1.4052;-.447,1.0658,-2.5578;3.3751,1.5888,1.508; Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization basicity/ CONF99 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:-2.0293,-1.5053,-.921;-2.3584,-.6586,-1.2851;-2.6649,-2.1928,-1.139;2.2792,.3995,-.1621;-.3748,.853,2.9284;1.4943,-4.4683,1.1661;-1.0731,2.5263,.0481;-1.1303,3.4552,.2985;1.8255,-.1902,-.8447;1.1965,-.7965,-.3185;-.7734,2.0333,.8414;1.2335,.4278,-1.4406;-.0059,.8784,2.0381;-.052,-.0401,1.6823;2.5541,1.3826,1.0504;1.8213,1.3654,1.6924;.9235,-3.8448,1.6282;.6206,-4.291,2.4263;.1224,-1.4536,.6112;-.7105,-1.5828,.0859;.3821,-2.3237,.9896;-2.546,1.0443,-1.8226;-3.3412,1.3566,-2.2678;-2.3485,1.6745,-1.1054;.3305,1.3961,-2.0837;-.0402,1.9949,-1.4052;-.447,1.0658,-2.5578;3.3751,1.5888,1.508; Optimization basicity/ CONF99 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/CONF99/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 4 4 5 6 7 7 7 9 9 10 11 12 13 14 15 15 17 17 19 19 22 22 25 25 2 3 20 22 9 15 13 17 8 11 26 10 12 19 13 25 14 19 16 28 18 21 20 21 23 24 26 27 0.9786 0.9613 1.661 1.7955 1.0098 1.585 0.964 0.9634 0.9638 0.9809 1.8604 1.0199 1.0429 1.5652 1.8317 1.4719 0.986 1.7821 0.9744 0.9622 0.9631 1.7363 0.9932 0.9837 0.9633 0.975 0.978 0.9686 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 5 5 11 13 4 4 16 6 6 18 10 10 10 14 14 20 2 2 23 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 14 15 15 15 17 17 17 19 19 19 19 19 19 22 22 22 25 25 25 3 20 20 11 26 26 10 12 12 11 14 14 19 16 28 28 18 21 21 14 20 21 20 21 21 23 24 24 26 27 27 108.1853 122.1999 128.9737 106.9996 120.7451 108.5781 105.9942 107.1695 107.2762 117.3591 106.9074 109.3845 162.0155 111.2622 130.139 109.3953 106.4968 125.1222 127.7703 95.2299 108.4142 114.75 109.8179 119.7538 108.0464 122.1488 111.8169 107.3175 109.4021 118.8143 104.1282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 9 9 7 9 1 17 7 1 9 9 7 9 1 17 7 2 4 10 11 12 20 21 26 2 4 10 11 12 20 21 26 22 15 19 13 25 19 19 25 22 15 19 13 25 19 19 25 4 7 7 1 1 7 3 1 4 7 7 1 1 7 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 165.3094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.1762 169.1161 171.9035 178.5916 170.0769 181.9143 158.1077 181.3562 172.0338 184.2405 169.4532 171.0848 185.5473 182.556 181.9645 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2 2 2 3 3 3 3 3 20 20 8 8 26 26 8 8 11 11 10 10 12 12 4 4 4 12 12 12 4 4 10 10 5 11 13 13 13 6 6 6 18 18 18 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 14 14 14 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 13 13 13 13 25 25 25 25 15 15 15 15 19 19 19 19 19 19 25 25 25 25 14 14 19 19 19 19 19 19 19 19 19 10 14 21 10 14 21 23 24 23 24 5 14 5 14 12 27 12 27 16 28 16 28 14 20 21 14 20 21 26 27 26 27 19 19 10 20 21 10 14 20 10 14 20 -57.734 41.7774 176.866 131.0471 -129.4415 5.6472 6.355 137.084 -167.184 -36.455 54.4996 176.6786 -175.1467 -52.9677 122.3264 -115.8962 -4.3873 117.3901 -26.0902 115.5414 84.0557 -134.3127 32.1998 143.4878 -92.7741 -78.9605 32.3275 156.0656 -39.8148 -157.0744 71.2175 -46.042 -176.9987 54.9663 16.0199 -95.7056 138.4706 -32.7799 -143.8395 87.9702 156.4302 45.3706 -82.8197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00015 0.00025 0.00051 0.00058 0.00089 0.00141 0.00158 0.00199 0.00288 0.00496 0.00584 0.00587 0.00677 0.00775 0.00834 0.00966 0.01019 0.01109 0.01158 0.01214 0.01223 0.01320 0.01370 0.01496 0.01605 0.01659 0.01684 0.01809 0.01820 0.01837 0.01913 0.01978 0.02034 0.02155 0.02279 0.02451 0.02808 0.03105 0.03194 0.03460 0.03802 0.04118 0.04502 0.04987 0.05436 0.05571 0.06187 0.06945 0.07568 0.07994 0.08437 0.09207 0.10384 0.10964 0.11318 0.16327 0.31014 0.34129 0.39008 0.40487 0.42974 0.44360 0.45942 0.46621 0.46852 0.47457 0.48839 0.49249 0.51414 0.53047 0.53453 0.53484 0.53658 0.53950 0.53968 0.54331 0.55022 1.82840 Angle between quadratic step and forces= 86.38 degrees. 1 2 3 0.00179737 0.00002652 0.00000000 0.00001115 0.00000853 0.00000853 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 1.84932 1.81667 3.13893 3.39308 1.90820 2.99517 1.82164 1.82053 1.82125 1.85364 3.51563 1.92726 1.97075 2.95781 3.46150 2.78146 1.86329 3.36766 1.84130 1.81836 1.82006 3.28112 1.87688 1.85892 1.82046 1.84243 1.84807 1.83048 1.88819 2.13279 2.25102 1.86750 2.10740 1.89504 1.84995 1.87046 1.87232 2.04830 1.86589 1.90912 2.82770 1.94189 2.27135 1.90931 1.85872 2.18379 2.23001 1.66208 1.89218 2.00276 1.91668 2.09010 1.88577 2.13190 1.95157 1.87304 1.90943 2.07370 1.81738 2.88519 2.88287 2.95163 3.00028 3.11701 2.96840 3.17500 2.75950 3.16526 3.00256 3.21560 2.95752 2.98599 3.23841 3.18620 3.17588 -1.00765 0.72915 3.08689 2.28720 -2.25918 0.09856 0.11092 2.39257 -2.91791 -0.63626 0.95120 3.08362 -3.05689 -0.92446 2.13500 -2.02277 -0.07657 2.04884 -0.45536 2.01658 1.46705 -2.34420 0.56199 2.50433 -1.61921 -1.37812 0.56422 2.72386 -0.69490 -2.74146 1.24298 -0.80359 -3.08921 0.95934 0.27960 -1.67038 2.41677 -0.57212 -2.51047 1.53537 2.73022 0.79187 -1.44548 -0.00001 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00003 0.00003 0.00001 0.00004 0.00000 -0.00004 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00005 -0.00001 0.00000 0.00001 0.00002 0.00010 -0.00001 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00002 0.00047 0.00140 -0.00016 0.00065 0.00000 -0.00000 -0.00001 -0.00006 0.00205 0.00019 -0.00003 -0.00105 0.00082 0.00006 -0.00005 0.00076 -0.00002 -0.00001 -0.00000 -0.00040 -0.00009 0.00003 0.00001 0.00002 -0.00008 0.00009 0.00025 0.00069 0.00172 -0.00002 0.00047 -0.00059 0.00018 -0.00004 0.00015 -0.00036 -0.00011 0.00013 0.00033 -0.00003 0.00068 -0.00006 0.00004 0.00019 0.00003 -0.00053 0.00149 0.00030 -0.00077 -0.00026 -0.00007 -0.00061 -0.00157 -0.00011 0.00002 -0.00025 -0.00030 -0.00001 -0.00020 0.00043 0.00052 -0.00005 -0.00095 -0.00028 -0.00246 0.00208 -0.00016 -0.00000 -0.00028 0.00020 -0.00223 -0.00008 -0.00102 0.00771 0.00742 0.00538 -0.01286 -0.01315 -0.01519 0.01229 0.00893 -0.00433 -0.00769 -0.00101 -0.00126 -0.00081 -0.00106 0.00098 0.00005 0.00059 -0.00035 -0.00045 0.00053 -0.00029 0.00069 0.00041 -0.00035 0.00095 0.00024 -0.00052 0.00078 0.00112 0.00163 0.00141 0.00193 -0.00088 -0.00044 0.00054 -0.00067 0.00040 -0.00020 0.00030 0.00181 -0.00222 -0.00173 -0.00021 -0.00011 -0.00002 0.00047 0.00140 -0.00016 0.00065 0.00000 -0.00000 -0.00001 -0.00006 0.00205 0.00019 -0.00003 -0.00105 0.00082 0.00006 -0.00005 0.00076 -0.00002 -0.00001 -0.00000 -0.00040 -0.00009 0.00003 0.00001 0.00002 -0.00008 0.00009 0.00020 0.00064 0.00166 -0.00002 0.00047 -0.00058 0.00018 -0.00004 0.00015 -0.00036 -0.00011 0.00013 0.00033 -0.00003 0.00068 -0.00006 0.00004 0.00019 0.00003 -0.00053 0.00148 0.00030 -0.00077 -0.00026 -0.00007 -0.00061 -0.00157 -0.00012 0.00002 -0.00025 -0.00030 -0.00001 -0.00020 0.00043 0.00052 -0.00005 -0.00096 -0.00028 -0.00246 0.00208 -0.00016 -0.00000 -0.00028 0.00020 -0.00224 -0.00008 -0.00102 0.00771 0.00742 0.00538 -0.01286 -0.01315 -0.01519 0.01228 0.00893 -0.00433 -0.00769 -0.00101 -0.00126 -0.00081 -0.00106 0.00098 0.00005 0.00059 -0.00035 -0.00045 0.00053 -0.00029 0.00069 0.00041 -0.00035 0.00095 0.00024 -0.00052 0.00078 0.00112 0.00163 0.00141 0.00193 -0.00088 -0.00044 0.00054 -0.00067 0.00039 -0.00020 0.00030 0.00181 -0.00222 -0.00173 -0.00021 1.84920 1.81664 3.13940 3.39448 1.90804 2.99582 1.82164 1.82052 1.82124 1.85358 3.51768 1.92745 1.97072 2.95677 3.46232 2.78152 1.86323 3.36843 1.84128 1.81835 1.82006 3.28072 1.87679 1.85895 1.82047 1.84245 1.84799 1.83057 1.88839 2.13343 2.25268 1.86748 2.10787 1.89446 1.85013 1.87042 1.87248 2.04794 1.86578 1.90925 2.82804 1.94186 2.27204 1.90925 1.85876 2.18398 2.23004 1.66155 1.89367 2.00306 1.91591 2.08984 1.88569 2.13129 1.95000 1.87293 1.90945 2.07345 1.81708 2.88518 2.88267 2.95206 3.00080 3.11696 2.96745 3.17472 2.75704 3.16734 3.00240 3.21560 2.95724 2.98619 3.23617 3.18612 3.17486 -0.99994 0.73657 3.09227 2.27434 -2.27233 0.08337 0.12320 2.40149 -2.92224 -0.64395 0.95019 3.08237 -3.05770 -0.92552 2.13598 -2.02273 -0.07598 2.04850 -0.45581 2.01711 1.46676 -2.34351 0.56241 2.50399 -1.61826 -1.37788 0.56370 2.72464 -0.69378 -2.73983 1.24439 -0.80166 -3.09009 0.95890 0.28014 -1.67105 2.41716 -0.57232 -2.51017 1.53718 2.72800 0.79014 -1.44569 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000016 0.010541 0.001799 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.819333e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 608.4174933377 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) -0.0248157420 0.000000 0.978616 0.000000 0.961339 1.571331 0.000000 4.771576 4.887588 5.667374 0.000000 4.807980 4.896172 5.573569 4.098813 0.000000 5.054870 5.946905 5.271668 5.106476 5.908929 0.000000 4.255227 3.684115 5.119834 3.975583 3.403455 7.534311 0.000000 5.186668 4.575906 6.026686 4.601542 3.776047 8.391862 0.963764 0.000000 4.073683 4.233026 4.925529 1.009774 4.490606 4.738683 4.071638 4.830394 0.000000 3.357257 3.686527 4.187267 1.620888 3.966324 3.971795 4.040541 4.885821 1.019860 0.000000 4.147953 3.778996 5.035898 3.604815 2.430533 6.893440 0.980903 1.563263 3.813309 3.637799 0.000000 3.827901 3.755837 4.707053 1.651959 4.674921 5.552960 3.455386 4.216222 1.042877 1.661154 3.436927 0.000000 4.304989 4.352071 5.157208 3.208091 0.963970 5.621202 2.795536 3.306199 3.578618 3.131207 1.831747 3.720272 0.000000 3.582460 3.808850 4.406951 3.004962 1.566621 4.718821 3.209250 3.910800 3.151744 2.476738 2.350837 3.409391 0.986009 0.000000 5.764924 5.809800 6.694421 1.584976 3.519335 5.947304 3.933059 4.293681 2.568291 2.909575 3.396919 2.976670 2.789854 3.035671 0.000000 5.467941 5.516533 6.387796 2.140477 2.571607 5.866537 3.525492 3.875887 2.976041 3.017930 2.811194 3.322662 1.922329 2.341983 0.974376 0.000000 4.548783 5.423127 4.823218 4.801808 5.044332 0.963382 6.861045 7.699111 4.503862 3.627182 6.168569 5.269646 4.831153 3.928210 5.506257 5.287379 0.000000 5.097706 5.986871 5.282799 5.608098 5.263371 1.543598 7.416124 8.221666 5.382064 4.480676 6.667213 6.131473 5.221570 4.367616 6.149864 5.828755 0.963136 0.000000 2.642040 3.222173 3.373233 2.946881 3.307072 3.358340 4.193551 5.075770 2.572252 1.565207 3.607539 2.997397 2.736908 1.782091 3.761711 3.464420 2.719161 3.404842 0.000000 1.661050 2.334349 2.385782 3.595803 3.758417 3.788703 4.125236 5.059934 3.039192 2.102011 3.694798 3.186219 3.219538 2.315698 4.514651 4.205150 3.188345 3.818815 0.993203 0.000000 3.183588 3.931544 3.719164 3.513047 3.797783 2.422295 5.150376 6.013375 3.162249 2.169504 4.510108 3.768516 3.391643 2.425590 4.296329 4.021807 1.736293 2.447629 0.983698 1.599827 0.000000 2.753196 1.795539 3.310627 5.143559 5.227081 7.459590 2.804503 3.509347 4.646571 4.433626 3.349248 3.848457 4.624435 4.436238 5.863427 5.615349 6.917311 7.519658 4.391302 3.730016 5.275009 0.000000 3.424239 2.448027 3.785532 6.077753 6.004453 8.312876 3.446105 3.984667 5.577860 5.387572 4.088875 4.740706 5.467597 5.326617 6.765005 6.506526 7.773155 8.344202 5.308750 4.593544 6.165913 0.963347 0.000000 3.201070 2.340028 3.880382 4.891919 4.565237 7.593471 1.919001 2.574001 4.578982 4.392202 2.529765 3.807453 4.000443 3.998073 5.363538 5.030936 6.974331 7.541531 4.340167 3.835637 5.275471 0.974974 1.561336 0.000000 3.916411 3.477017 4.769166 2.912620 5.090478 6.804908 2.791375 3.471099 2.507300 2.945018 3.190729 1.471886 4.167817 4.048650 3.842797 4.059854 6.449553 7.264013 3.927678 3.829420 4.825404 2.909678 3.676459 2.865524 0.000000 4.054868 3.525524 4.949396 3.077405 4.493917 7.123152 1.860392 2.494616 2.927430 3.240684 2.363477 2.019703 3.619980 3.697790 3.624249 3.668328 6.650731 7.391086 3.998062 3.933502 4.956160 2.712349 3.470960 2.349535 0.977957 0.000000 3.434126 2.871756 4.189369 3.689926 5.490737 6.947116 3.052124 3.786056 3.110698 3.344159 3.549240 2.116379 4.620854 4.399694 4.703796 4.826903 6.596585 7.394262 4.088314 3.751469 4.975944 2.224181 2.923166 2.468909 0.968647 1.535296 0.000000 6.684385 6.762014 7.601874 2.324729 4.076815 6.351623 4.774541 5.024419 3.331851 3.711064 4.225095 3.824687 3.495201 3.798502 0.962235 1.580511 5.962274 6.557560 4.543183 5.364122 4.953238 6.815325 7.708334 6.292517 4.712407 4.507294 5.604641 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:-.0786,-2.6885,.036;-1.0464,-2.5507,.081;.0914,-3.6343,.0646;.5901,1.8469,-1.2871;.5521,1.2205,2.7634;4.6786,-1.1616,-.7313;-2.3797,.7269,1.1068;-3.0137,1.3201,1.5252;.5451,.9348,-1.7181;.9984,.2937,-1.0673;-1.5021,.9224,1.499;-.4615,.6666,-1.7666;.2754,1.2041,1.8401;.8091,.5059,1.3931;.4978,3.0405,-.2484;.5009,2.7117,.6688;4.1658,-1.0532,.077;4.7564,-1.269,.8066;1.4915,-.5664,.1439;1.0004,-1.4296,.1363;2.4551,-.764,.1435;-2.7042,-1.8608,.0756;-3.4874,-2.4077,.1999;-2.7821,-1.1004,.6807;-1.8939,.3624,-1.6177;-2.2035,.6757,-.7445;-2.181,-.5621,-1.6526;.8924,3.9176,-.2747; 0.7845743 0.5768970 0.4433253 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= 2.05D-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= 321 320 320 320 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.659743322385 -688.659743322 1 6.864462152636e+02 -2.832635695931e+03 8.491370597495e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.57D+01 1.15D+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= 1.30D+00 1.60D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.16D-02 9.87D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.50D-05 4.66D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.46D-08 3.41D-05. 46 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.71D-11 4.36D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.60D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.632 1.309 77.044 -0.015 1.142 69.256 90.398 0.958 88.721 -0.062 1.985 84.638 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3771.500S Tue Aug 1 12:44:31 2023 -19.31120 -19.28072 -19.27508 -19.27470 -19.27440 -19.26731 -19.26705 -19.26700 -19.25176 -1.21968 -1.17380 -1.16783 -1.16593 -1.15960 -1.15587 -1.15272 -1.14835 -1.13477 -0.71593 -0.71348 -0.69981 -0.68866 -0.68700 -0.68418 -0.68397 -0.68132 -0.67384 -0.66780 -0.59285 -0.57394 -0.56670 -0.54981 -0.54618 -0.53439 -0.52308 -0.52213 -0.50449 -0.48078 -0.47553 -0.47292 -0.46957 -0.46585 -0.46329 -0.46189 -0.44634 -0.13337 -0.10554 -0.09867 -0.08024 -0.07644 -0.05789 -0.05205 -0.03095 -0.02146 -0.01556 -0.00689 -0.00622 -0.00220 0.00235 0.00647 0.01555 0.02611 0.03027 0.04264 0.04464 0.04973 0.05867 0.06336 0.06595 0.07698 0.08137 0.08437 0.09419 0.10044 0.10354 0.11214 0.11373 0.11512 0.12219 0.13018 0.13306 0.13383 0.14116 0.14733 0.15042 0.16706 0.17010 0.17633 0.17945 0.18414 0.20025 0.22186 0.22591 0.24119 0.25123 0.27756 0.28608 0.30570 0.32927 0.35825 0.36783 0.37711 0.38675 0.39695 0.40357 0.40820 0.41451 0.41974 0.44117 0.44638 0.45238 0.45527 0.46693 0.47641 0.49059 0.50699 0.52229 0.52903 0.56601 0.76901 0.78030 0.79125 0.81289 0.82459 0.83936 0.84534 0.84784 0.85428 0.86294 0.86771 0.87944 0.89211 0.89906 0.91006 0.91923 0.92341 0.92849 0.93579 0.93811 0.94643 0.95283 0.96617 0.97490 0.98657 0.99530 1.01766 1.08507 1.09946 1.10939 1.11938 1.12196 1.13705 1.14688 1.15803 1.17411 1.17999 1.19679 1.21324 1.21903 1.23103 1.23770 1.26932 1.27607 1.27989 1.31517 1.32086 1.34647 1.34817 1.36220 1.37729 1.38527 1.40132 1.40950 1.43061 1.45063 1.46154 1.47205 1.47323 1.50143 1.51435 1.52934 1.54328 1.55383 1.56814 1.60407 1.61336 1.66179 1.67226 1.69046 1.71578 1.75013 1.78055 1.84277 1.88437 1.89070 1.89134 1.90522 1.91891 1.94343 1.94702 2.02896 2.05667 2.09735 2.13109 2.14255 2.14306 2.16430 2.18110 2.20442 2.22623 2.24566 2.27203 2.30015 2.32530 2.34513 2.35308 2.38453 2.40350 2.42937 2.43111 2.49139 2.51873 2.53309 2.58075 2.59584 2.62285 2.64476 2.66077 2.68071 2.71834 2.73823 2.92995 2.93531 2.94153 2.95265 2.97155 2.97535 2.98107 2.99428 2.99702 3.00627 3.01395 3.01816 3.02460 3.02780 3.05216 3.08651 3.14343 3.15067 3.16181 3.16485 3.17717 3.17819 3.19132 3.20367 3.22215 3.22991 3.42465 3.55468 3.55755 3.56352 3.56803 3.58423 3.59145 3.60525 3.63584 3.68378 3.72455 3.73729 3.75873 3.76395 3.76914 3.78193 3.79074 3.80451 3.82551 4.79653 4.81643 4.81857 4.84585 4.86357 4.86802 4.88938 4.90372 5.00200 5.19286 5.23261 5.23874 5.24998 5.28636 5.29739 5.34250 5.37061 5.48136 5.49710 5.50822 5.50944 5.51898 5.53698 5.55619 5.56645 5.59653 5.63961 49.72011 49.73282 49.74550 49.75317 49.76196 49.77175 49.77988 49.79984 49.83786 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 -0.724349 0.404263 0.329743 0.419739 0.325051 0.307707 -0.704989 0.319924 -0.543647 0.412932 0.378170 0.496074 -0.677584 0.357176 -0.645545 0.345368 -0.629137 0.311341 -0.907591 0.459973 0.542102 -0.682666 0.332205 0.355096 -0.600441 0.345904 0.327112 0.346070 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 0.009657 -0.006894 0.785098 0.004643 0.045892 -0.010089 0.094484 0.004634 0.072575 1.00000 8.92326039e-01 -2.59496810e-01 1.47616789e+00 8.06320575e+01 1.30941961e+00 7.70444165e+01 -1.52139482e-02 1.14158408e+00 6.92564383e+01 -2.8328 -0.5054 -0.0006 -0.0006 -0.0004 3.8187 26.6758 35.7842 43.6441 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 26.6659 35.7831 43.6411 54.6434 64.3866 72.2796 78.7685 87.6029 92.9146 103.1575 120.2716 136.3140 151.0542 173.4212 184.4572 203.0202 205.7680 230.7474 232.2897 251.1758 262.7085 289.6334 306.6914 316.4760 320.3962 334.4732 375.0990 381.6885 383.6957 409.5483 446.1042 470.8501 515.5733 521.5606 566.1518 585.1978 614.8204 629.0315 711.8363 730.9431 770.8492 787.9201 815.1920 838.1809 912.3884 958.0284 980.6082 1017.5575 1409.7638 1613.2817 1633.9678 1637.8732 1653.4358 1662.3216 1668.9449 1692.5023 1700.8620 1783.9864 1803.0927 2435.6396 2803.4617 3050.3824 3273.2373 3407.8209 3483.5420 3510.8024 3539.8390 3578.7769 3639.3318 3641.3413 3781.6886 3814.0046 3854.1473 3859.1249 3868.3189 3885.6199 3891.0937 3909.3873 5.5081 5.4726 4.8319 5.1016 5.0275 5.7944 5.1573 1.1671 3.9212 5.6229 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0.000008182 -0.000000793 -0.000012402 -0.000000815 0.000000413 -0.000000248 -0.000006551 0.000002277 0.000005978 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:-2.0293,-1.5053,-.921;-2.3584,-.6586,-1.2851;-2.6649,-2.1928,-1.139;2.2792,.3995,-.1621;-.3748,.853,2.9284;1.4943,-4.4683,1.1661;-1.0731,2.5263,.0481;-1.1303,3.4552,.2985;1.8255,-.1902,-.8447;1.1965,-.7965,-.3185;-.7734,2.0333,.8414;1.2335,.4278,-1.4406;-.0058,.8784,2.0381;-.052,-.0401,1.6823;2.5541,1.3826,1.0504;1.8213,1.3654,1.6924;.9235,-3.8448,1.6282;.6206,-4.291,2.4263;.1224,-1.4536,.6112;-.7105,-1.5828,.0859;.3821,-2.3237,.9896;-2.546,1.0443,-1.8226;-3.3412,1.3566,-2.2678;-2.3485,1.6745,-1.1054;.3305,1.3961,-2.0837;-.0402,1.9949,-1.4052;-.447,1.0658,-2.5578;3.3751,1.5888,1.508; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0293,-1.5053,-.921;-2.3584,-.6586,-1.2851;-2.6649,-2.1928,-1.139;2.2792,.3995,-.1621;-.3748,.853,2.9284;1.4943,-4.4683,1.1661;-1.0731,2.5263,.0481;-1.1303,3.4552,.2985;1.8255,-.1902,-.8447;1.1965,-.7965,-.3185;-.7734,2.0333,.8414;1.2335,.4278,-1.4406;-.0059,.8784,2.0381;-.052,-.0401,1.6823;2.5541,1.3826,1.0504;1.8213,1.3654,1.6924;.9235,-3.8448,1.6282;.6206,-4.291,2.4263;.1224,-1.4536,.6112;-.7105,-1.5828,.0859;.3821,-2.3237,.9896;-2.546,1.0443,-1.8226;-3.3412,1.3566,-2.2678;-2.3485,1.6745,-1.1054;.3305,1.3961,-2.0837;-.0402,1.9949,-1.4052;-.447,1.0658,-2.5578;3.3751,1.5888,1.508; 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/ CONF99 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 45 608.4174933377 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) -0.0248157420 0.000000 0.978616 0.000000 0.961339 1.571331 0.000000 4.771576 4.887588 5.667374 0.000000 4.807980 4.896172 5.573569 4.098813 0.000000 5.054870 5.946905 5.271668 5.106476 5.908929 0.000000 4.255227 3.684115 5.119834 3.975583 3.403455 7.534311 0.000000 5.186668 4.575906 6.026686 4.601542 3.776047 8.391862 0.963764 0.000000 4.073683 4.233026 4.925529 1.009774 4.490606 4.738683 4.071638 4.830394 0.000000 3.357257 3.686527 4.187267 1.620888 3.966324 3.971795 4.040541 4.885821 1.019860 0.000000 4.147953 3.778996 5.035898 3.604815 2.430533 6.893440 0.980903 1.563263 3.813309 3.637799 0.000000 3.827901 3.755837 4.707053 1.651959 4.674921 5.552960 3.455386 4.216222 1.042877 1.661154 3.436927 0.000000 4.304989 4.352071 5.157208 3.208091 0.963970 5.621202 2.795536 3.306199 3.578618 3.131207 1.831747 3.720272 0.000000 3.582460 3.808850 4.406951 3.004962 1.566621 4.718821 3.209250 3.910800 3.151744 2.476738 2.350837 3.409391 0.986009 0.000000 5.764924 5.809800 6.694421 1.584976 3.519335 5.947304 3.933059 4.293681 2.568291 2.909575 3.396919 2.976670 2.789854 3.035671 0.000000 5.467941 5.516533 6.387796 2.140477 2.571607 5.866537 3.525492 3.875887 2.976041 3.017930 2.811194 3.322662 1.922329 2.341983 0.974376 0.000000 4.548783 5.423127 4.823218 4.801808 5.044332 0.963382 6.861045 7.699111 4.503862 3.627182 6.168569 5.269646 4.831153 3.928210 5.506257 5.287379 0.000000 5.097706 5.986871 5.282799 5.608098 5.263371 1.543598 7.416124 8.221666 5.382064 4.480676 6.667213 6.131473 5.221570 4.367616 6.149864 5.828755 0.963136 0.000000 2.642040 3.222173 3.373233 2.946881 3.307072 3.358340 4.193551 5.075770 2.572252 1.565207 3.607539 2.997397 2.736908 1.782091 3.761711 3.464420 2.719161 3.404842 0.000000 1.661050 2.334349 2.385782 3.595803 3.758417 3.788703 4.125236 5.059934 3.039192 2.102011 3.694798 3.186219 3.219538 2.315698 4.514651 4.205150 3.188345 3.818815 0.993203 0.000000 3.183588 3.931544 3.719164 3.513047 3.797783 2.422295 5.150376 6.013375 3.162249 2.169504 4.510108 3.768516 3.391643 2.425590 4.296329 4.021807 1.736293 2.447629 0.983698 1.599827 0.000000 2.753196 1.795539 3.310627 5.143559 5.227081 7.459590 2.804503 3.509347 4.646571 4.433626 3.349248 3.848457 4.624435 4.436238 5.863427 5.615349 6.917311 7.519658 4.391302 3.730016 5.275009 0.000000 3.424239 2.448027 3.785532 6.077753 6.004453 8.312876 3.446105 3.984667 5.577860 5.387572 4.088875 4.740706 5.467597 5.326617 6.765005 6.506526 7.773155 8.344202 5.308750 4.593544 6.165913 0.963347 0.000000 3.201070 2.340028 3.880382 4.891919 4.565237 7.593471 1.919001 2.574001 4.578982 4.392202 2.529765 3.807453 4.000443 3.998073 5.363538 5.030936 6.974331 7.541531 4.340167 3.835637 5.275471 0.974974 1.561336 0.000000 3.916411 3.477017 4.769166 2.912620 5.090478 6.804908 2.791375 3.471099 2.507300 2.945018 3.190729 1.471886 4.167817 4.048650 3.842797 4.059854 6.449553 7.264013 3.927678 3.829420 4.825404 2.909678 3.676459 2.865524 0.000000 4.054868 3.525524 4.949396 3.077405 4.493917 7.123152 1.860392 2.494616 2.927430 3.240684 2.363477 2.019703 3.619980 3.697790 3.624249 3.668328 6.650731 7.391086 3.998062 3.933502 4.956160 2.712349 3.470960 2.349535 0.977957 0.000000 3.434126 2.871756 4.189369 3.689926 5.490737 6.947116 3.052124 3.786056 3.110698 3.344159 3.549240 2.116379 4.620854 4.399694 4.703796 4.826903 6.596585 7.394262 4.088314 3.751469 4.975944 2.224181 2.923166 2.468909 0.968647 1.535296 0.000000 6.684385 6.762014 7.601874 2.324729 4.076815 6.351623 4.774541 5.024419 3.331851 3.711064 4.225095 3.824687 3.495201 3.798502 0.962235 1.580511 5.962274 6.557560 4.543183 5.364122 4.953238 6.815325 7.708334 6.292517 4.712407 4.507294 5.604641 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:-.0786,-2.6885,.036;-1.0464,-2.5507,.081;.0914,-3.6343,.0646;.5901,1.8469,-1.2871;.5521,1.2205,2.7634;4.6786,-1.1616,-.7313;-2.3797,.7269,1.1068;-3.0137,1.3201,1.5252;.5451,.9348,-1.7181;.9984,.2937,-1.0673;-1.5021,.9224,1.499;-.4615,.6666,-1.7666;.2754,1.2041,1.8401;.8091,.5059,1.3931;.4978,3.0405,-.2484;.5009,2.7117,.6688;4.1658,-1.0532,.077;4.7564,-1.269,.8066;1.4915,-.5664,.1439;1.0004,-1.4296,.1363;2.4551,-.764,.1435;-2.7042,-1.8608,.0756;-3.4874,-2.4077,.1999;-2.7821,-1.1004,.6807;-1.8939,.3624,-1.6177;-2.2035,.6757,-.7445;-2.181,-.5621,-1.6526;.8924,3.9176,-.2747; 0.7845743 0.5768970 0.4433253 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= 2.05D-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 -688.659743322372 -688.659743322 1 6.864462089619e+02 -2.832635694648e+03 8.491370647677e+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. PT51.200S Tue Aug 1 12:44:38 2023 -19.31120 -19.28072 -19.27508 -19.27470 -19.27440 -19.26731 -19.26705 -19.26700 -19.25176 -1.21968 -1.17380 -1.16783 -1.16593 -1.15960 -1.15587 -1.15272 -1.14835 -1.13477 -0.71593 -0.71348 -0.69981 -0.68866 -0.68700 -0.68418 -0.68397 -0.68132 -0.67384 -0.66780 -0.59285 -0.57394 -0.56670 -0.54981 -0.54618 -0.53439 -0.52308 -0.52213 -0.50449 -0.48078 -0.47553 -0.47292 -0.46957 -0.46585 -0.46329 -0.46189 -0.44634 -0.13337 -0.10554 -0.09867 -0.08024 -0.07644 -0.05789 -0.05205 -0.03095 -0.02146 -0.01556 -0.00689 -0.00622 -0.00220 0.00235 0.00647 0.01555 0.02611 0.03027 0.04264 0.04464 0.04973 0.05867 0.06336 0.06595 0.07698 0.08137 0.08437 0.09419 0.10044 0.10354 0.11214 0.11373 0.11512 0.12219 0.13018 0.13306 0.13383 0.14116 0.14733 0.15042 0.16706 0.17010 0.17633 0.17945 0.18414 0.20025 0.22186 0.22591 0.24119 0.25123 0.27756 0.28608 0.30570 0.32927 0.35825 0.36783 0.37711 0.38675 0.39695 0.40357 0.40820 0.41451 0.41974 0.44117 0.44638 0.45238 0.45527 0.46693 0.47641 0.49059 0.50699 0.52229 0.52903 0.56601 0.76901 0.78030 0.79125 0.81289 0.82459 0.83936 0.84534 0.84784 0.85428 0.86294 0.86771 0.87944 0.89211 0.89906 0.91006 0.91923 0.92341 0.92849 0.93579 0.93811 0.94643 0.95283 0.96617 0.97490 0.98657 0.99530 1.01766 1.08507 1.09946 1.10939 1.11938 1.12196 1.13705 1.14688 1.15803 1.17411 1.17999 1.19679 1.21324 1.21903 1.23103 1.23770 1.26932 1.27607 1.27989 1.31517 1.32086 1.34647 1.34817 1.36220 1.37729 1.38527 1.40132 1.40950 1.43061 1.45063 1.46154 1.47205 1.47323 1.50143 1.51435 1.52934 1.54328 1.55383 1.56814 1.60407 1.61336 1.66179 1.67226 1.69046 1.71578 1.75013 1.78055 1.84277 1.88437 1.89070 1.89134 1.90522 1.91891 1.94343 1.94702 2.02896 2.05667 2.09735 2.13109 2.14255 2.14306 2.16430 2.18110 2.20442 2.22623 2.24566 2.27203 2.30015 2.32530 2.34513 2.35308 2.38453 2.40350 2.42937 2.43111 2.49139 2.51873 2.53309 2.58075 2.59584 2.62285 2.64476 2.66077 2.68071 2.71834 2.73823 2.92995 2.93531 2.94153 2.95265 2.97155 2.97535 2.98107 2.99428 2.99702 3.00627 3.01395 3.01816 3.02460 3.02780 3.05216 3.08651 3.14343 3.15067 3.16181 3.16485 3.17717 3.17819 3.19132 3.20367 3.22215 3.22991 3.42465 3.55468 3.55755 3.56352 3.56803 3.58423 3.59145 3.60525 3.63584 3.68378 3.72455 3.73729 3.75873 3.76395 3.76914 3.78193 3.79074 3.80451 3.82551 4.79653 4.81643 4.81857 4.84585 4.86357 4.86802 4.88938 4.90372 5.00200 5.19286 5.23261 5.23874 5.24998 5.28636 5.29739 5.34250 5.37061 5.48136 5.49710 5.50822 5.50944 5.51898 5.53698 5.55619 5.56645 5.59654 5.63961 49.72011 49.73282 49.74550 49.75317 49.76196 49.77175 49.77988 49.79984 49.83786 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 -0.724349 0.404263 0.329743 0.419739 0.325051 0.307707 -0.704988 0.319924 -0.543647 0.412932 0.378170 0.496074 -0.677584 0.357176 -0.645545 0.345368 -0.629137 0.311341 -0.907590 0.459972 0.542101 -0.682666 0.332205 0.355096 -0.600441 0.345904 0.327112 0.346070 1.00000 2.2681 -0.6596 3.7520 4.4336 -7.2124 -26.1442 -48.7030 0.7947 -3.9141 5.2231 20.1408 1.2090 -21.3498 0.7947 -3.9141 5.2231 92.9564 3.9516 36.3362 4.9985 -63.9585 23.7318 10.9282 10.6218 9.1770 -8.3785 -418.1193 -524.1886 -396.5571 -164.4537 -68.6926 121.7763 -7.0132 7.0547 54.2535 -263.5504 -261.5163 -233.4848 17.3096 -19.4772 -12.4299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF99 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6597433 RMSD=2.433e-09 Dipole=-0.6102043,-0.5612529,1.5346989 Quadrupole=-2.8676243,10.0943037,-7.2266793,-5.1736293,11.7549899,-4.034022 PG=C01 [X(H19O9)] 0 -2.0293386797 -1.5052827711 -0.9210319601 0 -2.3584316483 -0.6585998153 -1.2850582884 0 -2.6649369601 -2.1928080429 -1.13896875 0 2.2792244325 0.3995049718 -0.1620817606 0 -0.3748002423 0.8529853802 2.9283508561 0 1.4942806939 -4.468336533 1.1661033821 0 -1.0730864183 2.5262658426 0.0480675409 0 -1.1303179683 3.4551739057 0.2984568386 0 1.8254945621 -0.1902438554 -0.8447012566 0 1.1964577293 -0.7964988743 -0.3185055355 0 -0.7733628453 2.033345812 0.8413938739 0 1.2334720889 0.4278382326 -1.4405842453 0 -0.0058497899 0.8783505977 2.0381429341 0 -0.0520392256 -0.040052912 1.6823132492 0 2.5540922703 1.3826320652 1.0503780473 0 1.8213335992 1.3653858892 1.6923868758 0 0.9235147873 -3.8448134779 1.6282179403 0 0.6206338714 -4.2909511177 2.4262506897 0 0.1223787504 -1.4536312497 0.6112284258 0 -0.7105346948 -1.582833439 0.0858580574 0 0.382075464 -2.3237255162 0.9895878469 0 -2.5460363462 1.044284384 -1.8225976573 0 -3.3411589049 1.3566438158 -2.2678492666 0 -2.3484525892 1.6745002685 -1.1054066063 0 0.3304732628 1.3960572827 -2.0836972785 0 -0.0402462704 1.9948704654 -1.405177071 0 -0.4469852536 1.0657905334 -2.5577855909 0 3.3750684562 1.5887979962 1.5079699355 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:-2.0293,-1.5053,-.921;-2.3584,-.6586,-1.2851;-2.6649,-2.1928,-1.139;2.2792,.3995,-.1621;-.3748,.853,2.9284;1.4943,-4.4683,1.1661;-1.0731,2.5263,.0481;-1.1303,3.4552,.2985;1.8255,-.1902,-.8447;1.1965,-.7965,-.3185;-.7734,2.0333,.8414;1.2335,.4278,-1.4406;-.0059,.8784,2.0381;-.052,-.0401,1.6823;2.5541,1.3826,1.0504;1.8213,1.3654,1.6924;.9235,-3.8448,1.6282;.6206,-4.291,2.4263;.1224,-1.4536,.6112;-.7105,-1.5828,.0859;.3821,-2.3237,.9896;-2.546,1.0443,-1.8226;-3.3412,1.3566,-2.2678;-2.3485,1.6745,-1.1054;.3305,1.3961,-2.0837;-.0402,1.9949,-1.4052;-.447,1.0658,-2.5578;3.3751,1.5888,1.508; 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/ CONF99 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 45 608.4174933377 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) -0.0248157420 0.000000 0.978616 0.000000 0.961339 1.571331 0.000000 4.771576 4.887588 5.667374 0.000000 4.807980 4.896172 5.573569 4.098813 0.000000 5.054870 5.946905 5.271668 5.106476 5.908929 0.000000 4.255227 3.684115 5.119834 3.975583 3.403455 7.534311 0.000000 5.186668 4.575906 6.026686 4.601542 3.776047 8.391862 0.963764 0.000000 4.073683 4.233026 4.925529 1.009774 4.490606 4.738683 4.071638 4.830394 0.000000 3.357257 3.686527 4.187267 1.620888 3.966324 3.971795 4.040541 4.885821 1.019860 0.000000 4.147953 3.778996 5.035898 3.604815 2.430533 6.893440 0.980903 1.563263 3.813309 3.637799 0.000000 3.827901 3.755837 4.707053 1.651959 4.674921 5.552960 3.455386 4.216222 1.042877 1.661154 3.436927 0.000000 4.304989 4.352071 5.157208 3.208091 0.963970 5.621202 2.795536 3.306199 3.578618 3.131207 1.831747 3.720272 0.000000 3.582460 3.808850 4.406951 3.004962 1.566621 4.718821 3.209250 3.910800 3.151744 2.476738 2.350837 3.409391 0.986009 0.000000 5.764924 5.809800 6.694421 1.584976 3.519335 5.947304 3.933059 4.293681 2.568291 2.909575 3.396919 2.976670 2.789854 3.035671 0.000000 5.467941 5.516533 6.387796 2.140477 2.571607 5.866537 3.525492 3.875887 2.976041 3.017930 2.811194 3.322662 1.922329 2.341983 0.974376 0.000000 4.548783 5.423127 4.823218 4.801808 5.044332 0.963382 6.861045 7.699111 4.503862 3.627182 6.168569 5.269646 4.831153 3.928210 5.506257 5.287379 0.000000 5.097706 5.986871 5.282799 5.608098 5.263371 1.543598 7.416124 8.221666 5.382064 4.480676 6.667213 6.131473 5.221570 4.367616 6.149864 5.828755 0.963136 0.000000 2.642040 3.222173 3.373233 2.946881 3.307072 3.358340 4.193551 5.075770 2.572252 1.565207 3.607539 2.997397 2.736908 1.782091 3.761711 3.464420 2.719161 3.404842 0.000000 1.661050 2.334349 2.385782 3.595803 3.758417 3.788703 4.125236 5.059934 3.039192 2.102011 3.694798 3.186219 3.219538 2.315698 4.514651 4.205150 3.188345 3.818815 0.993203 0.000000 3.183588 3.931544 3.719164 3.513047 3.797783 2.422295 5.150376 6.013375 3.162249 2.169504 4.510108 3.768516 3.391643 2.425590 4.296329 4.021807 1.736293 2.447629 0.983698 1.599827 0.000000 2.753196 1.795539 3.310627 5.143559 5.227081 7.459590 2.804503 3.509347 4.646571 4.433626 3.349248 3.848457 4.624435 4.436238 5.863427 5.615349 6.917311 7.519658 4.391302 3.730016 5.275009 0.000000 3.424239 2.448027 3.785532 6.077753 6.004453 8.312876 3.446105 3.984667 5.577860 5.387572 4.088875 4.740706 5.467597 5.326617 6.765005 6.506526 7.773155 8.344202 5.308750 4.593544 6.165913 0.963347 0.000000 3.201070 2.340028 3.880382 4.891919 4.565237 7.593471 1.919001 2.574001 4.578982 4.392202 2.529765 3.807453 4.000443 3.998073 5.363538 5.030936 6.974331 7.541531 4.340167 3.835637 5.275471 0.974974 1.561336 0.000000 3.916411 3.477017 4.769166 2.912620 5.090478 6.804908 2.791375 3.471099 2.507300 2.945018 3.190729 1.471886 4.167817 4.048650 3.842797 4.059854 6.449553 7.264013 3.927678 3.829420 4.825404 2.909678 3.676459 2.865524 0.000000 4.054868 3.525524 4.949396 3.077405 4.493917 7.123152 1.860392 2.494616 2.927430 3.240684 2.363477 2.019703 3.619980 3.697790 3.624249 3.668328 6.650731 7.391086 3.998062 3.933502 4.956160 2.712349 3.470960 2.349535 0.977957 0.000000 3.434126 2.871756 4.189369 3.689926 5.490737 6.947116 3.052124 3.786056 3.110698 3.344159 3.549240 2.116379 4.620854 4.399694 4.703796 4.826903 6.596585 7.394262 4.088314 3.751469 4.975944 2.224181 2.923166 2.468909 0.968647 1.535296 0.000000 6.684385 6.762014 7.601874 2.324729 4.076815 6.351623 4.774541 5.024419 3.331851 3.711064 4.225095 3.824687 3.495201 3.798502 0.962235 1.580511 5.962274 6.557560 4.543183 5.364122 4.953238 6.815325 7.708334 6.292517 4.712407 4.507294 5.604641 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:-.0786,-2.6885,.036;-1.0464,-2.5507,.081;.0914,-3.6343,.0646;.5901,1.8469,-1.2871;.5521,1.2205,2.7634;4.6786,-1.1616,-.7313;-2.3797,.7269,1.1068;-3.0137,1.3201,1.5252;.5451,.9348,-1.7181;.9984,.2937,-1.0673;-1.5021,.9224,1.499;-.4615,.6666,-1.7666;.2754,1.2041,1.8401;.8091,.5059,1.3931;.4978,3.0405,-.2484;.5009,2.7117,.6688;4.1658,-1.0532,.077;4.7564,-1.269,.8066;1.4915,-.5664,.1439;1.0004,-1.4296,.1363;2.4551,-.764,.1435;-2.7042,-1.8608,.0756;-3.4874,-2.4077,.1999;-2.7821,-1.1004,.6807;-1.8939,.3624,-1.6177;-2.2035,.6757,-.7445;-2.181,-.5621,-1.6526;.8924,3.9176,-.2747; 0.7845743 0.5768970 0.4433253 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= 2.05D-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 -688.659743322372 -688.659743322 1 6.864462089619e+02 -2.832635694648e+03 8.491370647677e+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. PT1358.800S Tue Aug 1 12:47:51 2023 -19.31120 -19.28072 -19.27508 -19.27470 -19.27440 -19.26731 -19.26705 -19.26700 -19.25176 -1.21968 -1.17380 -1.16783 -1.16593 -1.15960 -1.15587 -1.15272 -1.14835 -1.13477 -0.71593 -0.71348 -0.69981 -0.68866 -0.68700 -0.68418 -0.68397 -0.68132 -0.67384 -0.66780 -0.59285 -0.57394 -0.56670 -0.54981 -0.54618 -0.53439 -0.52308 -0.52213 -0.50449 -0.48078 -0.47553 -0.47292 -0.46957 -0.46585 -0.46329 -0.46189 -0.44634 -0.13337 -0.10554 -0.09867 -0.08024 -0.07644 -0.05789 -0.05205 -0.03095 -0.02146 -0.01556 -0.00689 -0.00622 -0.00220 0.00235 0.00647 0.01555 0.02611 0.03027 0.04264 0.04464 0.04973 0.05867 0.06336 0.06595 0.07698 0.08137 0.08437 0.09419 0.10044 0.10354 0.11214 0.11373 0.11512 0.12219 0.13018 0.13306 0.13383 0.14116 0.14733 0.15042 0.16706 0.17010 0.17633 0.17945 0.18414 0.20025 0.22186 0.22591 0.24119 0.25123 0.27756 0.28608 0.30570 0.32927 0.35825 0.36783 0.37711 0.38675 0.39695 0.40357 0.40820 0.41451 0.41974 0.44117 0.44638 0.45238 0.45527 0.46693 0.47641 0.49059 0.50699 0.52229 0.52903 0.56601 0.76901 0.78030 0.79125 0.81289 0.82459 0.83936 0.84534 0.84784 0.85428 0.86294 0.86771 0.87944 0.89211 0.89906 0.91006 0.91923 0.92341 0.92849 0.93579 0.93811 0.94643 0.95283 0.96617 0.97490 0.98657 0.99530 1.01766 1.08507 1.09946 1.10939 1.11938 1.12196 1.13705 1.14688 1.15803 1.17411 1.17999 1.19679 1.21324 1.21903 1.23103 1.23770 1.26932 1.27607 1.27989 1.31517 1.32086 1.34647 1.34817 1.36220 1.37729 1.38527 1.40132 1.40950 1.43061 1.45063 1.46154 1.47205 1.47323 1.50143 1.51435 1.52934 1.54328 1.55383 1.56814 1.60407 1.61336 1.66179 1.67226 1.69046 1.71578 1.75013 1.78055 1.84277 1.88437 1.89070 1.89134 1.90522 1.91891 1.94343 1.94702 2.02896 2.05667 2.09735 2.13109 2.14255 2.14306 2.16430 2.18110 2.20442 2.22623 2.24566 2.27203 2.30015 2.32530 2.34513 2.35308 2.38453 2.40350 2.42937 2.43111 2.49139 2.51873 2.53309 2.58075 2.59584 2.62285 2.64476 2.66077 2.68071 2.71834 2.73823 2.92995 2.93531 2.94153 2.95265 2.97155 2.97535 2.98107 2.99428 2.99702 3.00627 3.01395 3.01816 3.02460 3.02780 3.05216 3.08651 3.14343 3.15067 3.16181 3.16485 3.17717 3.17819 3.19132 3.20367 3.22215 3.22991 3.42465 3.55468 3.55755 3.56352 3.56803 3.58423 3.59145 3.60525 3.63584 3.68378 3.72455 3.73729 3.75873 3.76395 3.76914 3.78193 3.79074 3.80451 3.82551 4.79653 4.81643 4.81857 4.84585 4.86357 4.86802 4.88938 4.90372 5.00200 5.19286 5.23261 5.23874 5.24998 5.28636 5.29739 5.34250 5.37061 5.48136 5.49710 5.50822 5.50944 5.51898 5.53698 5.55619 5.56645 5.59654 5.63961 49.72011 49.73282 49.74550 49.75317 49.76196 49.77175 49.77988 49.79984 49.83786 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 -0.724349 0.404263 0.329743 0.419739 0.325051 0.307707 -0.704988 0.319924 -0.543647 0.412932 0.378170 0.496074 -0.677584 0.357176 -0.645545 0.345368 -0.629137 0.311341 -0.907590 0.459972 0.542101 -0.682666 0.332205 0.355096 -0.600441 0.345904 0.327112 0.346070 1.00000 2.2681 -0.6596 3.7520 4.4336 -7.2124 -26.1442 -48.7030 0.7947 -3.9141 5.2231 20.1408 1.2090 -21.3498 0.7947 -3.9141 5.2231 92.9564 3.9516 36.3362 4.9985 -63.9585 23.7318 10.9282 10.6218 9.1770 -8.3785 -418.1193 -524.1886 -396.5571 -164.4537 -68.6926 121.7763 -7.0132 7.0547 54.2535 -263.5504 -261.5163 -233.4848 17.3096 -19.4772 -12.4299 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF99 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6597433 RMSD=2.433e-09 Dipole=-0.6102043,-0.5612529,1.5346989 Quadrupole=-2.8676243,10.0943037,-7.2266793,-5.1736293,11.7549899,-4.034022 PG=C01 [X(H19O9)] 0 -2.0293386797 -1.5052827711 -0.9210319601 0 -2.3584316483 -0.6585998153 -1.2850582884 0 -2.6649369601 -2.1928080429 -1.13896875 0 2.2792244325 0.3995049718 -0.1620817606 0 -0.3748002423 0.8529853802 2.9283508561 0 1.4942806939 -4.468336533 1.1661033821 0 -1.0730864183 2.5262658426 0.0480675409 0 -1.1303179683 3.4551739057 0.2984568386 0 1.8254945621 -0.1902438554 -0.8447012566 0 1.1964577293 -0.7964988743 -0.3185055355 0 -0.7733628453 2.033345812 0.8413938739 0 1.2334720889 0.4278382326 -1.4405842453 0 -0.0058497899 0.8783505977 2.0381429341 0 -0.0520392256 -0.040052912 1.6823132492 0 2.5540922703 1.3826320652 1.0503780473 0 1.8213335992 1.3653858892 1.6923868758 0 0.9235147873 -3.8448134779 1.6282179403 0 0.6206338714 -4.2909511177 2.4262506897 0 0.1223787504 -1.4536312497 0.6112284258 0 -0.7105346948 -1.582833439 0.0858580574 0 0.382075464 -2.3237255162 0.9895878469 0 -2.5460363462 1.044284384 -1.8225976573 0 -3.3411589049 1.3566438158 -2.2678492666 0 -2.3484525892 1.6745002685 -1.1054066063 0 0.3304732628 1.3960572827 -2.0836972785 0 -0.0402462704 1.9948704654 -1.405177071 0 -0.4469852536 1.0657905334 -2.5577855909 0 3.3750684562 1.5887979962 1.5079699355 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:-2.0293,-1.5053,-.921;-2.3584,-.6586,-1.2851;-2.6649,-2.1928,-1.139;2.2792,.3995,-.1621;-.3748,.853,2.9284;1.4943,-4.4683,1.1661;-1.0731,2.5263,.0481;-1.1303,3.4552,.2985;1.8255,-.1902,-.8447;1.1965,-.7965,-.3185;-.7734,2.0333,.8414;1.2335,.4278,-1.4406;-.0059,.8784,2.0381;-.052,-.0401,1.6823;2.5541,1.3826,1.0504;1.8213,1.3654,1.6924;.9235,-3.8448,1.6282;.6206,-4.291,2.4263;.1224,-1.4536,.6112;-.7105,-1.5828,.0859;.3821,-2.3237,.9896;-2.546,1.0443,-1.8226;-3.3412,1.3566,-2.2678;-2.3485,1.6745,-1.1054;.3305,1.3961,-2.0837;-.0402,1.9949,-1.4052;-.447,1.0658,-2.5578;3.3751,1.5888,1.508; 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/ CONF99 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 45 608.4174933377 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) -0.0248157420 0.000000 0.978616 0.000000 0.961339 1.571331 0.000000 4.771576 4.887588 5.667374 0.000000 4.807980 4.896172 5.573569 4.098813 0.000000 5.054870 5.946905 5.271668 5.106476 5.908929 0.000000 4.255227 3.684115 5.119834 3.975583 3.403455 7.534311 0.000000 5.186668 4.575906 6.026686 4.601542 3.776047 8.391862 0.963764 0.000000 4.073683 4.233026 4.925529 1.009774 4.490606 4.738683 4.071638 4.830394 0.000000 3.357257 3.686527 4.187267 1.620888 3.966324 3.971795 4.040541 4.885821 1.019860 0.000000 4.147953 3.778996 5.035898 3.604815 2.430533 6.893440 0.980903 1.563263 3.813309 3.637799 0.000000 3.827901 3.755837 4.707053 1.651959 4.674921 5.552960 3.455386 4.216222 1.042877 1.661154 3.436927 0.000000 4.304989 4.352071 5.157208 3.208091 0.963970 5.621202 2.795536 3.306199 3.578618 3.131207 1.831747 3.720272 0.000000 3.582460 3.808850 4.406951 3.004962 1.566621 4.718821 3.209250 3.910800 3.151744 2.476738 2.350837 3.409391 0.986009 0.000000 5.764924 5.809800 6.694421 1.584976 3.519335 5.947304 3.933059 4.293681 2.568291 2.909575 3.396919 2.976670 2.789854 3.035671 0.000000 5.467941 5.516533 6.387796 2.140477 2.571607 5.866537 3.525492 3.875887 2.976041 3.017930 2.811194 3.322662 1.922329 2.341983 0.974376 0.000000 4.548783 5.423127 4.823218 4.801808 5.044332 0.963382 6.861045 7.699111 4.503862 3.627182 6.168569 5.269646 4.831153 3.928210 5.506257 5.287379 0.000000 5.097706 5.986871 5.282799 5.608098 5.263371 1.543598 7.416124 8.221666 5.382064 4.480676 6.667213 6.131473 5.221570 4.367616 6.149864 5.828755 0.963136 0.000000 2.642040 3.222173 3.373233 2.946881 3.307072 3.358340 4.193551 5.075770 2.572252 1.565207 3.607539 2.997397 2.736908 1.782091 3.761711 3.464420 2.719161 3.404842 0.000000 1.661050 2.334349 2.385782 3.595803 3.758417 3.788703 4.125236 5.059934 3.039192 2.102011 3.694798 3.186219 3.219538 2.315698 4.514651 4.205150 3.188345 3.818815 0.993203 0.000000 3.183588 3.931544 3.719164 3.513047 3.797783 2.422295 5.150376 6.013375 3.162249 2.169504 4.510108 3.768516 3.391643 2.425590 4.296329 4.021807 1.736293 2.447629 0.983698 1.599827 0.000000 2.753196 1.795539 3.310627 5.143559 5.227081 7.459590 2.804503 3.509347 4.646571 4.433626 3.349248 3.848457 4.624435 4.436238 5.863427 5.615349 6.917311 7.519658 4.391302 3.730016 5.275009 0.000000 3.424239 2.448027 3.785532 6.077753 6.004453 8.312876 3.446105 3.984667 5.577860 5.387572 4.088875 4.740706 5.467597 5.326617 6.765005 6.506526 7.773155 8.344202 5.308750 4.593544 6.165913 0.963347 0.000000 3.201070 2.340028 3.880382 4.891919 4.565237 7.593471 1.919001 2.574001 4.578982 4.392202 2.529765 3.807453 4.000443 3.998073 5.363538 5.030936 6.974331 7.541531 4.340167 3.835637 5.275471 0.974974 1.561336 0.000000 3.916411 3.477017 4.769166 2.912620 5.090478 6.804908 2.791375 3.471099 2.507300 2.945018 3.190729 1.471886 4.167817 4.048650 3.842797 4.059854 6.449553 7.264013 3.927678 3.829420 4.825404 2.909678 3.676459 2.865524 0.000000 4.054868 3.525524 4.949396 3.077405 4.493917 7.123152 1.860392 2.494616 2.927430 3.240684 2.363477 2.019703 3.619980 3.697790 3.624249 3.668328 6.650731 7.391086 3.998062 3.933502 4.956160 2.712349 3.470960 2.349535 0.977957 0.000000 3.434126 2.871756 4.189369 3.689926 5.490737 6.947116 3.052124 3.786056 3.110698 3.344159 3.549240 2.116379 4.620854 4.399694 4.703796 4.826903 6.596585 7.394262 4.088314 3.751469 4.975944 2.224181 2.923166 2.468909 0.968647 1.535296 0.000000 6.684385 6.762014 7.601874 2.324729 4.076815 6.351623 4.774541 5.024419 3.331851 3.711064 4.225095 3.824687 3.495201 3.798502 0.962235 1.580511 5.962274 6.557560 4.543183 5.364122 4.953238 6.815325 7.708334 6.292517 4.712407 4.507294 5.604641 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:-.0786,-2.6885,.036;-1.0464,-2.5507,.081;.0914,-3.6343,.0646;.5901,1.8469,-1.2871;.5521,1.2205,2.7634;4.6786,-1.1616,-.7313;-2.3797,.7269,1.1068;-3.0137,1.3201,1.5252;.5451,.9348,-1.7181;.9984,.2937,-1.0673;-1.5021,.9224,1.499;-.4615,.6666,-1.7666;.2754,1.2041,1.8401;.8091,.5059,1.3931;.4978,3.0405,-.2484;.5009,2.7117,.6688;4.1658,-1.0532,.077;4.7564,-1.269,.8066;1.4915,-.5664,.1439;1.0004,-1.4296,.1363;2.4551,-.764,.1435;-2.7042,-1.8608,.0756;-3.4874,-2.4077,.1999;-2.7821,-1.1004,.6807;-1.8939,.3624,-1.6177;-2.2035,.6757,-.7445;-2.181,-.5621,-1.6526;.8924,3.9176,-.2747; 0.7845743 0.5768970 0.4433253 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= 1.29D-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= 570 570 570 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.667567287092 -688.685736770987 -0.018169483894 -688.685819417074 -0.000082646088 -688.685863085711 -0.000043668637 -688.685874108892 -0.000011023181 -688.685874270768 -0.000000161877 -688.685874328200 -0.000000057432 -688.685874329680 -0.000000001480 -688.685874329759 -0.000000000080 -688.685874330 9 6.863784472359e+02 -2.832654720306e+03 8.491977211452e+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. PT1187.300S Tue Aug 1 12:50:20 2023 -19.31184 -19.27973 -19.27443 -19.27429 -19.27410 -19.26811 -19.26681 -19.26648 -19.25156 -1.21916 -1.17227 -1.16676 -1.16473 -1.15844 -1.15447 -1.15191 -1.14723 -1.13365 -0.71538 -0.71304 -0.69841 -0.68753 -0.68583 -0.68286 -0.68234 -0.67971 -0.67340 -0.66668 -0.59303 -0.57378 -0.56653 -0.55012 -0.54600 -0.53454 -0.52336 -0.52239 -0.50482 -0.48040 -0.47575 -0.47304 -0.47039 -0.46640 -0.46399 -0.46249 -0.44709 -0.13409 -0.10597 -0.09958 -0.08142 -0.07732 -0.05890 -0.05363 -0.03204 -0.02280 -0.01569 -0.00736 -0.00689 -0.00354 0.00183 0.00534 0.01423 0.02402 0.02860 0.04149 0.04325 0.04800 0.05606 0.06149 0.06447 0.07291 0.07659 0.08198 0.08994 0.09553 0.10039 0.10777 0.10998 0.11315 0.11793 0.12703 0.13078 0.13129 0.13925 0.14289 0.14759 0.16139 0.16681 0.16923 0.17646 0.17856 0.19125 0.21247 0.21632 0.22932 0.23666 0.26808 0.26939 0.28595 0.31384 0.32912 0.34544 0.34999 0.35666 0.36835 0.37128 0.38001 0.38368 0.39018 0.39718 0.41145 0.41262 0.41978 0.42708 0.43136 0.44429 0.44639 0.46688 0.46873 0.47852 0.48278 0.49609 0.50526 0.51952 0.52710 0.53215 0.54337 0.55766 0.56299 0.57745 0.60152 0.60552 0.61618 0.62437 0.63272 0.64152 0.64669 0.66051 0.66827 0.67306 0.69188 0.70569 0.70811 0.71145 0.72366 0.72859 0.73495 0.74270 0.75768 0.76326 0.77053 0.77255 0.78158 0.78391 0.79227 0.79400 0.80755 0.81040 0.83011 0.83087 0.84985 0.85930 0.86438 0.87130 0.87470 0.87952 0.88555 0.90234 0.90302 0.90774 0.91790 0.93625 0.94124 0.94448 0.95219 0.97087 0.97850 0.98092 0.99408 1.00377 1.00470 1.01175 1.02276 1.02654 1.03408 1.04069 1.05425 1.06539 1.07232 1.07449 1.08561 1.08979 1.09973 1.10499 1.11037 1.12830 1.13722 1.14812 1.16231 1.17991 1.18575 1.19330 1.19865 1.21419 1.22305 1.22804 1.23381 1.24638 1.25413 1.26888 1.28018 1.29950 1.31837 1.32336 1.34220 1.35373 1.36009 1.37469 1.38180 1.39465 1.40345 1.41572 1.42139 1.43396 1.44382 1.44986 1.46427 1.49403 1.50530 1.51382 1.52527 1.53291 1.55018 1.58416 1.59076 1.59822 1.61238 1.64412 1.66725 1.69162 1.70279 1.73129 1.74215 1.78227 1.83398 1.85813 1.87048 1.90098 1.97294 2.00222 2.02947 2.04759 2.07764 2.08435 2.10874 2.12968 2.18917 2.22146 2.55273 2.56209 2.56442 2.57274 2.59689 2.61140 2.63135 2.64010 2.65737 2.67710 2.69806 2.71523 2.74358 2.77239 2.80121 2.82957 2.83693 2.87781 2.91253 2.93103 2.94591 2.96454 2.97862 3.00676 3.04693 3.06500 3.07239 3.08495 3.11574 3.11958 3.12937 3.14219 3.14882 3.15370 3.16376 3.18597 3.19445 3.20617 3.21156 3.22749 3.24363 3.25582 3.26445 3.26903 3.27575 3.28514 3.30167 3.30477 3.31779 3.32515 3.33821 3.34765 3.35448 3.36222 3.37082 3.37741 3.38798 3.39280 3.41654 3.43064 3.43646 3.44913 3.45393 3.48344 3.56252 3.63004 3.66183 3.68720 3.72856 3.74101 3.75531 3.76364 3.79671 3.83273 3.84640 3.85046 3.86832 3.86986 3.88554 3.90751 3.93360 3.94343 3.94906 3.96405 3.98223 3.98458 4.00646 4.01859 4.04727 4.05664 4.09192 4.10652 4.12611 4.19687 4.20056 4.21389 4.24054 4.25207 4.26886 4.28060 4.29468 4.32023 4.44226 4.46460 4.48489 4.49024 4.50645 4.53608 4.54286 4.56855 4.64266 4.65361 4.66618 4.67534 4.68518 4.69436 4.73735 4.74656 4.76045 4.77893 4.80732 4.86031 4.89325 4.91216 4.94497 4.95052 4.97127 4.98052 5.00716 5.01454 5.03411 5.04831 5.05098 5.06247 5.08014 5.08716 5.09384 5.09865 5.10725 5.11414 5.12504 5.13103 5.14613 5.15051 5.15934 5.17418 5.18739 5.19825 5.21300 5.23319 5.26627 5.27196 5.27406 5.28309 5.28771 5.30117 5.32299 5.32457 5.32998 5.33314 5.34256 5.34866 5.36197 5.39302 5.40401 5.42149 5.42324 5.42635 5.44551 5.44777 5.44900 5.45331 5.45477 5.46156 5.48660 5.50721 5.51126 5.54050 5.54504 5.57136 5.58438 5.62575 5.63055 5.63497 5.63734 5.65987 5.67360 5.69682 5.71732 5.73210 5.74124 5.79372 6.56959 6.64164 6.78820 6.81779 6.82668 6.84791 6.84922 6.85796 6.86018 6.86332 6.88020 6.88278 6.88934 6.90210 6.92224 6.93507 6.94078 6.97476 7.01141 14.19209 14.20585 14.21020 14.21564 14.22109 14.22868 14.23361 14.23915 14.24483 14.25399 14.26777 14.27631 14.28919 14.28941 14.29650 14.29873 14.30561 14.32097 14.33010 14.33851 14.34694 14.35113 14.35871 14.36064 14.36957 14.37736 14.41860 14.52828 14.53171 14.53903 14.54912 14.55903 14.56315 14.56496 14.59023 14.71138 14.76872 14.88412 14.90570 14.92122 14.92361 14.93407 14.94485 14.95615 14.96911 49.84072 49.84862 49.85465 49.87510 49.89502 49.90880 49.91855 49.93662 49.94705 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 -0.651500 0.398101 0.252796 0.456511 0.288855 0.249946 -0.651040 0.266056 -0.700025 0.523116 0.392016 0.592091 -0.675159 0.403320 -0.585339 0.337553 -0.507893 0.253396 -0.927159 0.473904 0.502292 -0.615236 0.288107 0.343539 -0.620427 0.351715 0.288352 0.272111 1.00000 2.1698 -0.5253 3.4397 4.1007 -7.9635 -26.3244 -48.0944 0.6738 -3.6474 4.9680 19.4973 1.1363 -20.6336 0.6738 -3.6474 4.9680 89.2509 4.9150 34.1998 4.3428 -62.0560 22.5690 10.5813 11.1291 8.1050 -8.5100 -446.7719 -529.3388 -391.7921 -158.5525 -65.7627 118.9932 -8.6029 7.8440 52.3803 -266.1039 -259.8305 -232.2864 17.1000 -18.5970 -12.7104 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-168 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF99 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6858743 RMSD=7.691e-09 Dipole=-0.5216542,-0.5238836,1.433977 Quadrupole=-2.8216549,9.7820438,-6.960389,-4.9345502,11.3105208,-4.0009132 PG=C01 [X(H19O9)] 0 -2.0293386797 -1.5052827711 -0.9210319601 0 -2.3584316483 -0.6585998153 -1.2850582884 0 -2.6649369601 -2.1928080429 -1.13896875 0 2.2792244325 0.3995049718 -0.1620817606 0 -0.3748002423 0.8529853802 2.9283508561 0 1.4942806939 -4.468336533 1.1661033821 0 -1.0730864183 2.5262658426 0.0480675409 0 -1.1303179683 3.4551739057 0.2984568386 0 1.8254945621 -0.1902438554 -0.8447012566 0 1.1964577293 -0.7964988743 -0.3185055355 0 -0.7733628453 2.033345812 0.8413938739 0 1.2334720889 0.4278382326 -1.4405842453 0 -0.0058497899 0.8783505977 2.0381429341 0 -0.0520392256 -0.040052912 1.6823132492 0 2.5540922703 1.3826320652 1.0503780473 0 1.8213335992 1.3653858892 1.6923868758 0 0.9235147873 -3.8448134779 1.6282179403 0 0.6206338714 -4.2909511177 2.4262506897 0 0.1223787504 -1.4536312497 0.6112284258 0 -0.7105346948 -1.582833439 0.0858580574 0 0.382075464 -2.3237255162 0.9895878469 0 -2.5460363462 1.044284384 -1.8225976573 0 -3.3411589049 1.3566438158 -2.2678492666 0 -2.3484525892 1.6745002685 -1.1054066063 0 0.3304732628 1.3960572827 -2.0836972785 0 -0.0402462704 1.9948704654 -1.405177071 0 -0.4469852536 1.0657905334 -2.5577855909 0 3.3750684562 1.5887979962 1.5079699355