Gaussian 16 GINC-CIBELES2-184 LAMSABHI Optimization basicity/ CONF129 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:.9852,1.6278,-2.6349;.833,1.332,-3.5349;.1136,1.7002,-2.2095;1.2903,.7879,.4011;3.2369,.5441,-.801;1.3909,-1.248,4.8939;-3.4699,2.6069,-.4462;-3.5263,3.2504,.2639;.4704,.9051,.9563;.2799,-.035,1.4368;-3.9867,2.9636,-1.1719;-.2893,1.1115,.2776;2.3093,.2963,-.8496;1.9108,.7834,-1.6277;1.0604,-2.1995,-.6238;1.4896,-2.9941,-.9504;1.1606,-1.9364,4.2658;.7669,-2.645,4.7804;.0697,-1.3118,1.9059;.4281,-1.9213,1.2412;.4577,-1.5392,2.7835;-1.4006,-1.241,-1.6761;-2.1422,-1.8151,-1.4761;-.5992,-1.7043,-1.3782;-1.1925,1.2608,-.8797;-2.0234,1.7715,-.7386;-1.4245,.343,-1.1772;1.6684,-1.4566,-.7948; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228791/Gau-30177.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228791/" 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/ CONF129 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 15 15 17 17 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 10 12 19 25 14 28 16 20 24 28 18 21 20 21 23 24 27 26 27 0.9595 0.9727 1.6076 0.9971 1.6865 0.9613 0.9599 0.96 0.9597 1.6958 1.0729 1.0395 1.3763 1.4756 1.0007 1.8672 0.9603 1.9889 1.8891 0.9751 0.9602 1.6879 0.9704 0.9861 0.959 0.9724 1.6608 0.9854 0.9923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 9 8 8 11 4 4 10 4 4 4 5 5 14 16 16 16 20 20 24 6 6 18 10 10 20 15 23 23 24 12 12 26 13 1 1 1 4 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 28 3 14 14 13 11 26 26 10 12 12 5 14 28 14 28 28 20 24 28 24 28 28 18 21 21 20 21 21 19 24 27 27 26 27 27 15 106.9277 121.1392 106.3189 160.745 106.1727 120.5198 120.8043 107.0013 105.1134 109.6663 118.0625 101.1948 92.5489 107.3385 124.8662 110.0663 125.2255 118.275 106.98 93.3556 104.8379 106.1417 106.0802 120.3795 118.2686 107.0268 117.1997 108.6281 147.9471 106.7511 119.8128 111.9769 117.1447 106.5408 108.9784 159.1323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 9 1 17 15 7 22 9 9 1 17 15 7 22 10 12 14 21 24 26 27 10 12 14 21 24 26 27 19 25 13 19 22 25 25 19 25 13 19 22 25 25 22 14 12 5 1 6 2 22 14 12 5 1 6 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.5758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.3352 166.4447 178.7192 169.9085 178.1105 170.9532 175.6386 175.4285 180.5358 179.0826 189.4226 178.4935 191.2613 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 3 3 3 13 13 9 9 9 8 8 11 11 4 4 12 12 4 4 10 10 4 5 14 16 24 28 16 16 20 20 28 28 16 20 24 6 6 18 18 10 21 23 23 24 24 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 22 22 22 22 13 13 13 13 13 13 9 9 13 13 13 25 25 25 25 19 19 19 19 25 25 25 25 28 28 28 20 20 20 22 22 22 22 22 22 28 28 28 19 19 19 19 20 20 25 25 25 25 4 5 28 4 5 28 10 12 5 14 28 12 27 12 27 20 21 20 21 26 27 26 27 15 15 15 19 19 19 23 27 23 27 23 27 13 13 13 10 20 10 20 15 15 12 26 12 26 -143.457 94.1651 -49.7118 -23.5656 -145.9435 70.1796 73.0438 -43.5143 -177.9279 65.3426 -45.6911 24.8825 144.8005 162.4112 -77.6708 -29.5405 91.7041 81.9589 -156.7965 -153.7753 82.7295 94.5251 -28.9701 23.522 150.7466 -79.3725 171.554 -59.9628 47.713 68.0623 -161.3306 -66.4732 64.1339 -172.0184 -41.4114 177.9932 -47.1948 50.8363 22.2166 142.915 155.6124 -83.6892 -16.5044 -143.928 100.0976 -28.8455 -25.2319 -154.175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 592.8338002795 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= 1.97D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 24 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00045 0.00187 0.00227 0.00267 0.00341 0.00447 0.00514 0.00580 0.00641 0.00786 0.00884 0.00978 0.01052 0.01206 0.01259 0.01349 0.01539 0.01995 0.02433 0.02660 0.02786 0.03007 0.03165 0.03586 0.03812 0.04151 0.04413 0.05118 0.05336 0.05620 0.05730 0.06352 0.06916 0.07431 0.07651 0.07700 0.07817 0.08420 0.08675 0.09164 0.09994 0.10615 0.10973 0.11531 0.12210 0.12761 0.13098 0.13781 0.14513 0.15170 0.15433 0.15810 0.15912 0.16246 0.16764 0.18242 0.19239 0.35382 0.40154 0.44339 0.47226 0.47629 0.50157 0.50285 0.50355 0.51326 0.52249 0.53058 0.55288 0.55369 0.55451 0.55491 0.55523 0.55658 0.55748 0.61080 1.46255 -5.49873694e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.81760 1.84460 3.12111 1.88229 3.22259 1.82196 1.81974 1.81978 1.82005 3.27931 2.01211 1.94509 2.65144 2.88128 1.88432 3.51829 1.82120 3.64822 3.57725 1.85055 1.82028 3.26258 1.83904 1.85663 1.81726 1.84153 3.24424 1.85754 1.86615 1.88740 2.25634 1.93341 2.80979 1.85952 2.21735 2.18948 1.86409 1.85184 1.91608 2.08792 1.75662 1.62269 1.87544 2.15202 1.92484 2.17146 2.06141 1.86498 1.58869 1.86824 1.88208 1.86051 2.23949 2.14948 1.90820 2.15844 1.91873 2.56270 1.87955 2.24659 2.05364 2.07773 1.86300 1.90614 2.76953 3.02608 2.95982 2.83194 3.18263 2.91043 3.15803 2.93884 3.05221 3.05228 3.14115 3.11394 3.31929 3.15210 3.43267 -2.83490 1.29733 -1.20997 -0.47440 -2.62535 1.15053 1.20878 -0.83459 -3.03101 1.20559 -0.73669 -0.62238 1.53119 2.29357 -1.83605 -0.50010 1.78346 1.45804 -2.54159 -2.60101 1.49430 1.72976 -0.45811 0.33909 2.58685 -1.44987 2.99314 -1.09623 0.80652 0.77579 -2.81745 -1.52630 1.16365 2.88341 -0.70983 -3.12372 -0.76263 0.92673 -0.66998 1.64893 2.16326 -1.80102 -0.27863 -2.70085 2.16730 -0.13205 -0.44098 -2.74032 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00013 -0.00002 0.00005 -0.00001 -0.00000 -0.00001 -0.00001 -0.00017 -0.00002 -0.00004 0.00003 0.00011 -0.00000 -0.00029 -0.00001 -0.00059 -0.00006 0.00001 -0.00000 -0.00027 0.00001 0.00001 -0.00001 -0.00000 0.00009 0.00001 -0.00002 -0.00013 -0.00020 0.00019 0.00019 -0.00002 -0.00001 -0.00012 -0.00018 -0.00002 -0.00012 0.00010 -0.00003 -0.00008 0.00008 -0.00020 0.00015 -0.00021 0.00011 0.00009 -0.00003 -0.00005 0.00009 -0.00004 -0.00027 0.00006 0.00007 -0.00014 0.00005 0.00007 -0.00005 0.00018 -0.00002 -0.00005 -0.00001 -0.00005 0.00006 -0.00005 -0.00005 0.00010 -0.00011 -0.00009 0.00001 0.00003 -0.00010 -0.00013 -0.00003 -0.00006 0.00008 -0.00017 -0.00018 0.00015 -0.00000 0.00007 -0.00005 -0.00020 -0.00012 0.00041 0.00064 -0.00043 -0.00056 -0.00070 0.00005 -0.00009 -0.00076 -0.00090 0.00037 0.00038 0.00019 0.00020 -0.00044 -0.00029 -0.00015 0.00000 0.00043 0.00037 0.00048 0.00014 0.00015 0.00023 -0.00050 -0.00023 -0.00027 0.00000 -0.00021 0.00006 -0.00009 -0.00032 -0.00034 0.00107 0.00103 -0.00008 -0.00012 -0.00035 -0.00028 0.00029 0.00039 -0.00002 0.00008 0.00001 0.00002 0.00010 0.00003 -0.00018 0.00001 0.00001 0.00002 0.00002 0.00011 0.00008 0.00000 -0.00013 0.00002 0.00001 0.00003 0.00001 0.00024 0.00007 0.00000 0.00001 0.00016 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00005 0.00002 -0.00008 0.00000 0.00000 0.00000 -0.00003 0.00010 0.00002 0.00002 0.00006 -0.00007 -0.00000 -0.00007 0.00001 0.00007 -0.00001 0.00009 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 -0.00005 0.00012 -0.00015 0.00010 -0.00005 0.00008 0.00002 0.00003 -0.00003 -0.00002 -0.00003 0.00001 -0.00004 -0.00005 0.00003 0.00001 -0.00004 0.00002 0.00000 -0.00003 0.00007 0.00009 0.00013 -0.00008 -0.00014 0.00007 0.00005 -0.00019 -0.00017 -0.00021 -0.00011 -0.00010 -0.00013 -0.00008 -0.00016 0.00010 0.00021 0.00015 0.00016 0.00013 0.00002 -0.00001 -0.00003 -0.00016 0.00005 -0.00008 -0.00004 -0.00002 -0.00019 -0.00017 0.00016 0.00024 0.00022 -0.00006 0.00003 0.00000 -0.00025 -0.00011 -0.00028 -0.00014 -0.00025 -0.00011 -0.00010 -0.00014 -0.00018 -0.00013 -0.00036 0.00035 0.00013 0.00001 0.00005 0.00031 0.00038 0.00021 0.00028 0.00001 0.00000 -0.00003 0.00001 -0.00012 0.00000 0.00001 0.00001 0.00001 -0.00007 0.00006 -0.00003 -0.00010 0.00013 0.00001 -0.00026 -0.00001 -0.00035 0.00002 0.00001 0.00001 -0.00012 0.00002 0.00001 0.00000 0.00000 0.00007 0.00001 -0.00000 -0.00007 -0.00017 0.00011 0.00019 -0.00001 0.00000 -0.00014 -0.00008 0.00001 -0.00010 0.00016 -0.00010 -0.00008 0.00002 -0.00019 0.00022 -0.00022 0.00020 0.00008 -0.00005 -0.00007 0.00007 -0.00002 -0.00032 0.00018 -0.00008 -0.00003 0.00000 0.00016 -0.00003 0.00022 -0.00005 -0.00008 -0.00004 -0.00004 0.00002 -0.00010 -0.00002 0.00011 -0.00014 -0.00007 0.00002 -0.00000 -0.00002 -0.00004 0.00010 -0.00014 -0.00006 -0.00010 -0.00013 -0.00004 -0.00018 -0.00014 -0.00016 -0.00030 -0.00026 0.00032 0.00048 -0.00033 -0.00036 -0.00055 0.00021 0.00004 -0.00074 -0.00091 0.00034 0.00022 0.00025 0.00012 -0.00048 -0.00031 -0.00034 -0.00017 0.00059 0.00062 0.00070 0.00008 0.00018 0.00023 -0.00075 -0.00034 -0.00055 -0.00014 -0.00047 -0.00005 -0.00019 -0.00047 -0.00052 0.00093 0.00067 0.00028 0.00001 -0.00034 -0.00022 0.00061 0.00076 0.00020 0.00035 1.81761 1.84460 3.12109 1.88229 3.22247 1.82196 1.81975 1.81979 1.82006 3.27924 2.01217 1.94506 2.65134 2.88141 1.88433 3.51802 1.82119 3.64787 3.57726 1.85056 1.82028 3.26246 1.83906 1.85664 1.81726 1.84153 3.24430 1.85755 1.86615 1.88733 2.25617 1.93352 2.80998 1.85951 2.21735 2.18934 1.86401 1.85184 1.91598 2.08808 1.75652 1.62261 1.87545 2.15183 1.92506 2.17124 2.06161 1.86505 1.58864 1.86816 1.88215 1.86049 2.23916 2.14967 1.90812 2.15841 1.91874 2.56286 1.87952 2.24681 2.05359 2.07766 1.86296 1.90610 2.76955 3.02598 2.95980 2.83205 3.18249 2.91036 3.15805 2.93884 3.05218 3.05225 3.14125 3.11380 3.31923 3.15201 3.43254 -2.83494 1.29715 -1.21010 -0.47457 -2.62565 1.15027 1.20910 -0.83411 -3.03134 1.20524 -0.73724 -0.62217 1.53123 2.29282 -1.83697 -0.49975 1.78367 1.45829 -2.54147 -2.60148 1.49399 1.72942 -0.45829 0.33968 2.58747 -1.44917 2.99322 -1.09604 0.80675 0.77503 -2.81779 -1.52685 1.16351 2.88294 -0.70988 -3.12390 -0.76310 0.92620 -0.66904 1.64960 2.16354 -1.80101 -0.27897 -2.70107 2.16790 -0.13128 -0.44078 -2.73997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.001216 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.649956e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 15 15 17 17 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 10 12 19 25 14 28 16 20 24 28 18 21 20 21 23 24 27 26 27 0.9618 0.9761 1.6516 0.9961 1.7053 0.9641 0.963 0.963 0.9631 1.7353 1.0648 1.0293 1.4031 1.5247 0.9971 1.8618 0.9637 1.9306 1.893 0.9793 0.9632 1.7265 0.9732 0.9825 0.9617 0.9745 1.7168 0.983 0.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 9 8 8 11 4 4 10 4 4 4 5 5 14 16 16 16 20 20 24 6 6 18 10 10 20 15 23 23 24 12 12 26 13 1 1 1 4 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 28 3 14 14 13 11 26 26 10 12 12 5 14 28 14 28 28 20 24 28 24 28 28 18 21 21 20 21 21 19 24 27 27 26 27 27 15 108.1403 129.2789 110.776 160.9893 106.5425 127.0448 125.4479 106.8044 106.1024 109.7834 119.6289 100.6469 92.9733 107.4546 123.3017 110.2851 124.4157 118.1103 106.8552 91.0251 107.0421 107.8353 106.5994 128.3132 123.1562 109.3319 123.6696 109.9354 146.8319 107.6901 128.7203 117.6648 119.0452 106.7421 109.2135 158.6825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 9 1 17 15 7 22 9 9 1 17 15 7 10 12 14 21 24 26 27 10 12 14 21 24 26 19 25 13 19 22 25 25 19 25 13 19 22 25 22 14 12 5 1 6 2 22 14 12 5 1 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.3816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.585 162.2583 182.3515 166.7556 180.9418 168.3832 174.8785 174.8829 179.9748 178.4159 190.1815 180.6021 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 2 3 3 3 13 13 9 9 9 8 8 11 11 4 4 12 12 4 4 10 10 4 5 14 16 24 28 16 16 20 20 28 28 16 20 24 6 6 18 18 10 21 23 23 24 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 22 22 22 13 13 13 13 13 13 9 9 13 13 13 25 25 25 25 19 19 19 19 25 25 25 25 28 28 28 20 20 20 22 22 22 22 22 22 28 28 28 19 19 19 19 20 20 25 25 25 4 5 28 4 5 28 10 12 5 14 28 12 27 12 27 20 21 20 21 26 27 26 27 15 15 15 19 19 19 23 27 23 27 23 27 13 13 13 10 20 10 20 15 15 12 26 12 -162.4279 74.3317 -69.3259 -27.1814 -150.4217 65.9206 69.2581 -47.8185 -173.6643 69.0754 -42.2094 -35.6597 87.7307 131.4116 -105.1981 -28.6534 102.1844 83.5396 -145.6226 -149.0267 85.6173 99.108 -26.248 19.4282 148.2155 -83.0716 171.4942 -62.8091 46.2101 44.4492 -161.4281 -87.4505 66.6721 165.2072 -40.6702 -178.9757 -43.6955 53.0975 -38.3868 94.4766 123.9459 -103.1907 -15.9642 -154.7473 124.1769 -7.5657 -25.2662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0240131343 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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7.966394 8.807046 7.660227 5.047786 6.436564 0.962965 8.184315 8.100027 4.650867 3.697640 9.125849 5.359469 6.045281 6.838698 4.980871 5.408743 0.000000 8.698685 9.522461 8.323699 5.850952 7.341997 1.544386 8.494856 8.324643 5.364369 4.388763 9.451755 5.978293 6.900395 7.653356 5.640116 6.041338 0.963250 0.000000 5.417939 6.212545 5.052522 2.861743 4.551814 3.400478 6.007643 6.156165 2.461407 1.403079 6.910385 2.947527 3.881030 4.483693 2.796330 3.546282 2.708307 3.324084 0.000000 5.246312 5.963470 4.990179 2.996261 4.256125 3.845412 6.448925 6.705401 2.883604 1.954416 7.312990 3.302737 3.579594 4.208954 1.930557 2.599803 3.170734 3.800704 0.973179 0.000000 6.316714 7.135329 5.980277 3.555164 5.132033 2.443247 6.753544 6.802970 3.148699 2.112439 7.677448 3.767057 4.583759 5.285195 3.504857 4.115815 1.726482 2.393261 0.982484 1.601362 0.000000 3.864231 4.161489 3.333990 3.939800 5.070537 7.117281 4.713715 5.275355 3.841995 3.670831 5.355471 3.251967 4.123672 3.932508 2.840337 3.464500 6.342643 6.761898 3.749319 3.413553 4.683073 0.000000 4.759364 4.967288 4.207427 4.836746 5.976986 7.483842 5.077151 5.563164 4.663892 4.371770 5.706918 4.075875 5.039747 4.873427 3.400170 3.872872 6.643249 6.946719 4.220635 3.870090 5.078988 0.961651 0.000000 3.943278 4.312722 3.602329 3.617557 4.526602 6.549067 5.468592 6.004182 3.665566 3.357894 6.149799 3.322898 3.617683 3.615272 1.892997 2.496275 5.809141 6.292952 3.266172 2.727866 4.171522 0.974494 1.563308 0.000000 2.788035 3.403030 1.878177 2.885720 4.592738 7.184035 2.718194 3.390541 2.541438 3.062543 3.365189 1.524708 3.726001 3.327199 4.216464 5.113105 6.584201 7.104945 4.021744 4.213474 4.930336 2.666392 3.422920 3.148493 0.000000 3.495603 4.013301 2.533205 3.691867 5.492730 7.689025 1.735334 2.439713 3.193377 3.709659 2.424386 2.178586 4.659956 4.232324 5.131931 6.029587 7.075553 7.514470 4.647212 4.959691 5.496554 3.293305 3.881026 3.925444 0.982969 0.000000 3.105034 3.587205 2.274833 3.238143 4.811461 7.146575 3.186735 3.819893 2.945555 3.169121 3.852359 2.041425 3.873190 3.527192 3.716985 4.558961 6.458023 6.927084 3.816130 3.855131 4.767702 1.716776 2.436694 2.334628 0.987527 1.606343 0.000000 3.664874 4.228802 3.817128 2.589167 2.523284 5.777599 6.725059 7.279781 3.193128 2.995060 7.393625 3.444244 1.861797 2.397463 0.979268 1.560464 5.323811 6.083116 3.108733 2.407104 3.832499 3.209859 3.945163 2.382844 4.034516 5.002275 3.727694 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4854,-1.9391,-.7385;-3.1792,-2.4443,-.3044;-2.5544,-1.0115,-.4426;.2464,-.6279,-1.4933;.3005,-2.9379,-1.8461;5.1916,1.418,-1.1905;-3.418,2.8977,-.1211;-3.1303,3.8103,-.2295;.2695,.3596,-1.3649;1.1136,.5705,-.7511;-4.3743,2.8963,-.2353;-.5957,.6026,-.863;.0742,-2.2927,-1.1664;-.9098,-2.35,-1.0154;1.3493,-1.7513,1.2633;1.7787,-2.4543,1.7636;4.6543,1.5793,-.4078;5.0557,2.324,.0528;2.1623,.692,.173;2.2203,-.122,.7033;3.0639,1.0023,-.0639;-.8063,-.2061,2.2797;-.7422,.1213,3.1817;-.0259,-.7649,2.1114;-1.8554,.6765,-.0072;-2.4113,1.4863,-.0452;-1.5747,.5186,.9264;.9705,-2.1648,.4605; 0.7719510 0.4459383 0.3649499 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= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 6.41268193e-01 4.63827542e-01 7.92377665e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.001236939 -0.000002373 0.001470091 -0.000350370 -0.000035354 -0.003974347 -0.003484139 0.000523974 0.001168404 -0.000440056 0.000036660 0.000826746 0.002995029 0.000143640 -0.000058039 0.001781885 0.002586657 0.002781720 0.002313880 -0.002235144 0.000001463 -0.000928789 0.002286027 0.003163607 0.000184446 0.001102688 -0.000122945 0.000237261 0.001806359 -0.000958270 -0.002803713 0.001340290 -0.003042672 0.001358804 -0.000185547 0.001305351 -0.001515452 -0.001666696 0.001308567 0.001108956 0.000355215 -0.000578163 -0.004566612 0.001751324 0.002479063 0.001494102 -0.002962852 -0.001047004 -0.000451111 0.000353446 -0.003248169 -0.001069859 -0.003243442 0.002282026 -0.000629796 -0.000546459 0.000771838 0.000841184 -0.002157282 -0.002348635 -0.000253571 -0.000730312 0.000291908 0.000858406 0.002645846 -0.000467816 -0.003201364 -0.002658392 -0.000133536 0.002729396 -0.002544264 0.000880551 0.000541877 0.001378275 -0.001574271 -0.000059853 -0.000260066 -0.000311191 -0.000960608 0.000470338 -0.000203824 0.003033129 0.002447443 -0.000662457 0.004566612 0.001786893 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.657477861421 -688.657484257134 -0.000006395713 -688.657484304452 -0.000000047317 -688.657484317286 -0.000000012834 -688.657484319255 -0.000000001969 -688.657484319302 -0.000000000047 -688.657484319332 -0.000000000030 -688.657484319 7 6.864474312965e+02 -2.791968678196e+03 8.291359793340e+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) PT33998.200S Tue Aug 1 13:16:51 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 -0.602665 0.291845 0.344735 0.348529 0.330408 0.299056 -0.600966 0.299590 -0.538582 0.471696 0.303284 0.455755 -0.753479 0.436849 -0.671517 0.326616 -0.595194 0.303892 -0.726082 0.346032 0.497030 -0.627187 0.295221 0.356873 -0.892770 0.517861 0.431462 0.351710 1.00000 -19.30406 -19.27589 -19.27237 -19.26641 -19.26588 -19.25876 -19.25763 -19.25228 -19.24891 -1.21151 -1.16678 -1.16066 -1.15799 -1.15621 -1.14758 -1.14232 -1.13679 -1.13061 -0.71171 -0.70723 -0.69324 -0.68540 -0.68033 -0.67768 -0.67567 -0.67560 -0.66522 -0.66299 -0.58486 -0.56669 -0.55811 -0.54709 -0.53727 -0.51969 -0.51636 -0.50710 -0.49893 -0.47710 -0.46996 -0.46514 -0.45932 -0.45794 -0.45716 -0.44815 -0.44228 -0.12418 -0.09941 -0.09470 -0.08157 -0.07028 -0.05515 -0.04537 -0.02063 -0.01667 -0.01282 -0.00702 -0.00209 -0.00124 0.01194 0.01894 0.02200 0.02672 0.03233 0.04112 0.04449 0.05592 0.05904 0.06741 0.07094 0.07504 0.07640 0.08197 0.09115 0.09759 0.10151 0.10660 0.11151 0.11586 0.12599 0.12800 0.13763 0.14658 0.15009 0.15407 0.15881 0.16630 0.16988 0.17835 0.19172 0.19492 0.19647 0.20146 0.21779 0.24300 0.27015 0.27320 0.29312 0.31918 0.32104 0.36294 0.36886 0.37256 0.37687 0.38510 0.39587 0.40694 0.41201 0.41622 0.41805 0.44268 0.45400 0.46300 0.47574 0.49018 0.51404 0.51444 0.53142 0.54950 0.56714 0.77215 0.78783 0.79221 0.79412 0.80819 0.82391 0.83006 0.85359 0.85987 0.86456 0.86584 0.87951 0.88638 0.90815 0.91311 0.92513 0.92742 0.93505 0.94075 0.94594 0.95487 0.95584 0.97338 0.98281 0.98949 1.01520 1.01703 1.08445 1.10508 1.12547 1.12729 1.12734 1.14216 1.15051 1.15752 1.17746 1.18211 1.18779 1.19632 1.21962 1.24738 1.25697 1.28567 1.28836 1.30546 1.30938 1.32789 1.33880 1.35214 1.36297 1.37520 1.38843 1.40587 1.41313 1.42636 1.43621 1.45716 1.47166 1.48125 1.49365 1.50948 1.52039 1.54037 1.55193 1.57564 1.59775 1.63171 1.63443 1.66898 1.70574 1.73358 1.77529 1.79013 1.84989 1.85214 1.89194 1.90027 1.90760 1.91875 1.95427 1.95541 2.03519 2.06128 2.10287 2.11189 2.13879 2.15871 2.17559 2.17954 2.21632 2.22980 2.23818 2.24692 2.25899 2.29388 2.33699 2.35640 2.39116 2.42665 2.43722 2.44314 2.46632 2.51118 2.54425 2.57119 2.59264 2.62489 2.64398 2.65955 2.68373 2.70733 2.74294 2.93448 2.94667 2.95225 2.95550 2.98012 2.99558 3.00343 3.00554 3.00579 3.01067 3.02303 3.02857 3.03584 3.04596 3.07310 3.11056 3.13864 3.15381 3.15764 3.16873 3.18462 3.19072 3.19834 3.21237 3.23512 3.24828 3.46315 3.55985 3.56100 3.56290 3.57373 3.58683 3.60951 3.61286 3.63253 3.70623 3.71702 3.73357 3.73711 3.77448 3.77588 3.78480 3.81231 3.81424 3.82855 4.80345 4.80381 4.83861 4.84724 4.85864 4.87701 4.88567 4.90758 5.00002 5.19862 5.23104 5.24265 5.25362 5.25685 5.31616 5.32968 5.34675 5.48875 5.49103 5.51412 5.52688 5.53419 5.54465 5.55693 5.58933 5.60620 5.72543 49.71693 49.72914 49.73988 49.75227 49.76688 49.78351 49.79287 49.81584 49.84291 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 -0.642354 0.308152 0.351536 0.351655 0.330493 0.309057 -0.624479 0.308616 -0.521281 0.482655 0.306397 0.451430 -0.732278 0.422047 -0.671244 0.329368 -0.619488 0.305103 -0.760890 0.349991 0.521156 -0.670051 0.319084 0.359530 -0.879218 0.536623 0.427100 0.351291 1.00000 6.51557457e-01 2.99404078e-01 1.71269402e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6561 0.7610 0.4353 1.8738 5.3556 -18.9965 -45.9401 -4.2086 -3.3948 -0.4917 25.2159 0.8638 -26.0798 -4.2086 -3.3948 -0.4917 76.9468 28.6622 33.6053 -28.7397 120.3596 -29.1225 23.3528 -15.6634 -12.4355 -3.1517 -461.9625 -538.7398 -346.1665 194.6779 -143.4949 -167.0499 1.4444 -30.6420 21.5699 -11.7319 -382.9060 -205.9145 -82.3310 40.6032 -20.6396 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6574843 2.074E-9 1.093E-5 0.4824872,-6.3271964,5.8447093,-14.3682363,3.58807,-11.1211035 C01 [X(H19O9)] -0.0540542 -0.4448988 0.58536 0.000005556 0.000011024 -0.000008769 -0.000003856 0.000000964 -0.000008730 -0.000006655 0.000000189 0.000001616 0.000006946 -0.000009520 -0.000018619 0.000007843 0.000000618 -0.000007315 0.000009955 0.000005924 0.000000539 -0.000007214 -0.000004923 0.000002021 -0.000002912 -0.000000475 0.000012760 -0.000001589 0.000029673 -0.000012472 -0.000005303 -0.000041538 0.000012279 0.000002560 0.000007885 -0.000012321 0.000006471 -0.000003921 0.000013271 -0.000020769 -0.000002039 0.000009581 0.000013063 -0.000001125 0.000016209 -0.000006848 -0.000008401 -0.000032535 0.000003604 -0.000003148 0.000009212 -0.000020549 -0.000007919 -0.000007972 0.000002392 -0.000006318 0.000013710 -0.000003693 0.000014424 0.000011740 0.000000259 0.000017748 -0.000009564 0.000007619 0.000000161 -0.000005194 -0.000008375 0.000011158 -0.000000515 -0.000003004 -0.000009112 -0.000005075 0.000007873 0.000001784 0.000009130 -0.000006590 0.000006124 -0.000009505 0.000007476 -0.000002138 0.000003900 0.000001734 -0.000007827 0.000001747 0.000014007 0.000000729 0.000020870 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:.8444,1.5729,-2.6912;.7119,1.5261,-3.6428;-.0325,1.6051,-2.2636;1.362,.8589,.3043;3.2935,.5514,-.9756;1.6527,-1.8012,4.949;-3.4627,2.7931,-.5451;-3.97,2.9241,.2629;.5668,.9805,.8917;.4195,.0593,1.405;-3.783,3.4441,-1.1785;-.228,1.1598,.2627;2.3595,.3125,-.9664;1.9282,.7616,-1.7452;1.1693,-2.187,-.5689;1.5979,-2.9932,-.8774;.9,-2.0513,4.4028;.2597,-2.4667,4.9903;.2551,-1.2434,1.8995;.602,-1.8804,1.2507;.5107,-1.5175,2.8078;-1.3865,-1.3364,-1.47;-2.0861,-1.9933,-1.5312;-.5682,-1.7984,-1.212;-1.2434,1.2578,-.8705;-2.0488,1.8067,-.7434;-1.5116,.3338,-1.0928;1.7544,-1.4418,-.8165; Gaussian 16 GINC-CIBELES2-184 LAMSABHI Optimization basicity/ CONF129 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:.8444,1.5729,-2.6912;.7119,1.5261,-3.6428;-.0325,1.6051,-2.2636;1.362,.8589,.3043;3.2935,.5514,-.9756;1.6527,-1.8012,4.949;-3.4627,2.7931,-.5451;-3.97,2.9241,.2629;.5668,.9805,.8917;.4195,.0593,1.405;-3.783,3.4441,-1.1785;-.228,1.1598,.2627;2.3595,.3125,-.9664;1.9282,.7616,-1.7452;1.1693,-2.187,-.5689;1.5979,-2.9932,-.8774;.9,-2.0513,4.4028;.2597,-2.4667,4.9903;.2551,-1.2434,1.8995;.602,-1.8804,1.2507;.5107,-1.5175,2.8078;-1.3865,-1.3364,-1.47;-2.0861,-1.9933,-1.5312;-.5682,-1.7984,-1.212;-1.2434,1.2578,-.8705;-2.0488,1.8067,-.7434;-1.5116,.3338,-1.0928;1.7544,-1.4418,-.8165; Optimization basicity/ CONF129 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/CONF129/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 15 15 17 17 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 10 12 19 25 14 28 16 20 24 28 18 21 20 21 23 24 27 26 27 0.9618 0.9761 1.6516 0.9961 1.7053 0.9641 0.963 0.963 0.9631 1.7353 1.0648 1.0293 1.4031 1.5247 0.9971 1.8618 0.9637 1.9306 1.893 0.9793 0.9632 1.7265 0.9732 0.9825 0.9617 0.9745 1.7168 0.983 0.9875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 9 8 8 11 4 4 10 4 4 4 5 5 14 16 16 16 20 20 24 6 6 18 10 10 20 15 23 23 24 12 12 26 13 1 1 1 4 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 19 19 19 20 22 22 22 25 25 25 28 3 14 14 13 11 26 26 10 12 12 5 14 28 14 28 28 20 24 28 24 28 28 18 21 21 20 21 21 19 24 27 27 26 27 27 15 108.1403 129.2789 110.776 160.9893 106.5425 127.0448 125.4479 106.8044 106.1024 109.7834 119.6289 100.6469 92.9733 107.4546 123.3017 110.2851 124.4157 118.1103 106.8552 91.0251 107.0421 107.8353 106.5994 128.3132 123.1562 109.3319 123.6696 109.9354 146.8319 107.6901 128.7203 117.6648 119.0452 106.7421 109.2135 158.6825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 9 1 17 15 7 22 9 9 1 17 15 7 22 10 12 14 21 24 26 27 10 12 14 21 24 26 27 19 25 13 19 22 25 25 19 25 13 19 22 25 25 22 14 12 5 1 6 2 22 14 12 5 1 6 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.3816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.585 162.2583 182.3515 166.7556 180.9418 168.3832 174.8785 174.8829 179.9748 178.4159 190.1815 180.6021 196.6775 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 3 3 3 13 13 9 9 9 8 8 11 11 4 4 12 12 4 4 10 10 4 5 14 16 24 28 16 16 20 20 28 28 16 20 24 6 6 18 18 10 21 23 23 24 24 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 22 22 22 22 13 13 13 13 13 13 9 9 13 13 13 25 25 25 25 19 19 19 19 25 25 25 25 28 28 28 20 20 20 22 22 22 22 22 22 28 28 28 19 19 19 19 20 20 25 25 25 25 4 5 28 4 5 28 10 12 5 14 28 12 27 12 27 20 21 20 21 26 27 26 27 15 15 15 19 19 19 23 27 23 27 23 27 13 13 13 10 20 10 20 15 15 12 26 12 26 -162.4279 74.3317 -69.3259 -27.1814 -150.4217 65.9206 69.2581 -47.8185 -173.6643 69.0754 -42.2094 -35.6597 87.7307 131.4116 -105.1981 -28.6534 102.1844 83.5396 -145.6226 -149.0267 85.6173 99.108 -26.248 19.4282 148.2155 -83.0716 171.4942 -62.8091 46.2101 44.4492 -161.4281 -87.4505 66.6721 165.2072 -40.6702 -178.9757 -43.6955 53.0975 -38.3868 94.4766 123.9459 -103.1907 -15.9642 -154.7473 124.1769 -7.5657 -25.2662 -157.0089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00029 0.00032 0.00049 0.00071 0.00087 0.00100 0.00123 0.00152 0.00194 0.00231 0.00332 0.00380 0.00526 0.00543 0.00591 0.00694 0.00798 0.00850 0.00873 0.00899 0.01012 0.01096 0.01113 0.01209 0.01252 0.01261 0.01354 0.01380 0.01434 0.01542 0.01606 0.01839 0.01862 0.01990 0.02057 0.02107 0.02210 0.02228 0.02342 0.02739 0.02980 0.03037 0.03553 0.03888 0.04214 0.04696 0.05367 0.06084 0.06426 0.06575 0.06627 0.07193 0.08243 0.10272 0.10330 0.11709 0.12631 0.27451 0.33646 0.35285 0.42302 0.43504 0.44834 0.46306 0.47042 0.47199 0.47712 0.48639 0.53069 0.53427 0.53498 0.53520 0.53904 0.54023 0.54035 0.54206 0.54614 Angle between quadratic step and forces= 78.07 degrees. 1 2 3 0.00134668 0.00000232 0.00000000 0.00000250 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.81760 1.84460 3.12111 1.88229 3.22259 1.82196 1.81974 1.81978 1.82005 3.27931 2.01211 1.94509 2.65144 2.88128 1.88432 3.51829 1.82120 3.64822 3.57725 1.85055 1.82028 3.26258 1.83904 1.85663 1.81726 1.84153 3.24424 1.85754 1.86615 1.88740 2.25634 1.93341 2.80979 1.85952 2.21735 2.18948 1.86409 1.85184 1.91608 2.08792 1.75662 1.62269 1.87544 2.15202 1.92484 2.17146 2.06141 1.86498 1.58869 1.86824 1.88208 1.86051 2.23949 2.14948 1.90820 2.15844 1.91873 2.56270 1.87955 2.24659 2.05364 2.07773 1.86300 1.90614 2.76953 3.02608 2.95982 2.83194 3.18263 2.91043 3.15803 2.93884 3.05221 3.05228 3.14115 3.11394 3.31929 3.15210 3.43267 -2.83490 1.29733 -1.20997 -0.47440 -2.62535 1.15053 1.20878 -0.83459 -3.03101 1.20559 -0.73669 -0.62238 1.53119 2.29357 -1.83605 -0.50010 1.78346 1.45804 -2.54159 -2.60101 1.49430 1.72976 -0.45811 0.33909 2.58685 -1.44987 2.99314 -1.09623 0.80652 0.77579 -2.81745 -1.52630 1.16365 2.88341 -0.70983 -3.12372 -0.76263 0.92673 -0.66998 1.64893 2.16326 -1.80102 -0.27863 -2.70085 2.16730 -0.13205 -0.44098 -2.74032 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00029 0.00035 -0.00023 0.00016 0.00001 0.00023 -0.00001 -0.00037 -0.00014 -0.00039 -0.00025 -0.00015 -0.00009 0.00030 -0.00048 -0.00061 -0.00099 -0.00313 -0.00351 0.00010 -0.00031 0.00002 -0.00039 -0.00116 -0.00077 -0.00110 -0.00071 0.00246 0.00238 0.00264 -0.00186 -0.00095 -0.00094 -0.00614 -0.00166 -0.00541 -0.00092 -0.00499 -0.00050 -0.00054 -0.00180 -0.00214 0.00283 0.00194 0.00219 0.00130 0.00111 0.00126 0.00604 0.00657 0.00049 0.00102 1.81762 1.84462 3.12176 1.88234 3.22201 1.82198 1.81976 1.81980 1.82008 3.27986 2.01260 1.94487 2.65036 2.88216 1.88428 3.51855 1.82120 3.64769 3.57745 1.85054 1.82029 3.26265 1.83908 1.85664 1.81726 1.84151 3.24460 1.85751 1.86610 1.88732 2.25622 1.93325 2.81036 1.85955 2.21737 2.18902 1.86413 1.85180 1.91600 2.08799 1.75634 1.62274 1.87526 2.15165 1.92562 2.17060 2.06260 1.86508 1.58844 1.86792 1.88221 1.86047 2.23824 2.15060 1.90764 2.15871 1.91874 2.56398 1.87962 2.24787 2.05431 2.07746 1.86295 1.90604 2.76901 3.02590 2.95957 2.83208 3.18221 2.91033 3.15816 2.93874 3.05227 3.05221 3.14158 3.11365 3.31964 3.15187 3.43283 -2.83489 1.29757 -1.20998 -0.47477 -2.62550 1.15014 1.20854 -0.83474 -3.03110 1.20589 -0.73718 -0.62299 1.53020 2.29044 -1.83956 -0.49999 1.78314 1.45806 -2.54198 -2.60217 1.49353 1.72866 -0.45882 0.34155 2.58923 -1.44724 2.99128 -1.09718 0.80557 0.76964 -2.81911 -1.53171 1.16273 2.87842 -0.71033 -3.12425 -0.76443 0.92458 -0.66714 1.65087 2.16545 -1.79972 -0.27752 -2.69959 2.17334 -0.12548 -0.44049 -2.73931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.008728 0.001347 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.362270e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 587.7512744968 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) -0.0234912504 0.000000 0.961831 0.000000 0.976119 1.569250 0.000000 3.122701 4.055531 3.015872 0.000000 3.159953 3.837779 3.719051 2.337384 0.000000 8.391110 9.261401 8.152484 5.360338 6.582323 0.000000 4.964457 5.350557 4.016349 5.266923 7.131405 8.801073 0.000000 5.807841 6.255326 4.860763 5.718149 7.740947 8.712168 0.962985 0.000000 3.642179 4.569465 3.271833 0.996063 3.332523 5.037684 4.646152 4.975504 0.000000 4.387531 5.264640 4.006470 1.655022 3.764159 4.188327 5.133012 5.364622 1.064765 0.000000 5.215567 5.473147 4.315737 5.945858 7.647605 9.726536 0.963130 1.543735 5.410723 5.982658 0.000000 3.169587 4.033614 2.572630 1.618737 3.782083 5.853660 3.712643 4.137114 1.029298 1.713203 4.464685 0.000000 2.619026 3.369013 3.012442 1.705321 0.964138 6.321268 6.342581 6.956552 2.666868 3.074200 6.897934 2.987167 0.000000 1.651623 2.380006 2.196451 2.128554 1.581324 7.173290 5.884661 6.595295 2.975682 3.562737 6.335192 2.973098 0.997141 0.000000 4.329776 4.841989 4.323913 3.174516 3.489466 5.552455 6.801306 7.295749 3.539715 3.082924 7.523702 3.720892 2.796814 3.264065 0.000000 4.970677 5.371833 5.071905 4.036232 3.930510 5.947288 7.694267 8.204657 4.470255 3.989431 8.395441 4.677708 3.393509 3.867968 0.963737 0.000000 7.966394 8.807046 7.660227 5.047786 6.436564 0.962965 8.184315 8.100027 4.650867 3.697640 9.125849 5.359469 6.045281 6.838698 4.980871 5.408743 0.000000 8.698685 9.522461 8.323699 5.850952 7.341997 1.544386 8.494856 8.324643 5.364369 4.388763 9.451755 5.978293 6.900395 7.653356 5.640116 6.041338 0.963250 0.000000 5.417939 6.212545 5.052522 2.861743 4.551814 3.400478 6.007643 6.156165 2.461407 1.403079 6.910385 2.947527 3.881030 4.483693 2.796330 3.546282 2.708307 3.324084 0.000000 5.246312 5.963470 4.990179 2.996261 4.256125 3.845412 6.448925 6.705401 2.883604 1.954416 7.312990 3.302737 3.579594 4.208954 1.930557 2.599803 3.170734 3.800704 0.973179 0.000000 6.316714 7.135329 5.980277 3.555164 5.132033 2.443247 6.753544 6.802970 3.148699 2.112439 7.677448 3.767057 4.583759 5.285195 3.504857 4.115815 1.726482 2.393261 0.982484 1.601362 0.000000 3.864231 4.161489 3.333990 3.939800 5.070537 7.117281 4.713715 5.275355 3.841995 3.670831 5.355471 3.251967 4.123672 3.932508 2.840337 3.464500 6.342643 6.761898 3.749319 3.413553 4.683073 0.000000 4.759364 4.967288 4.207427 4.836746 5.976986 7.483842 5.077151 5.563164 4.663892 4.371770 5.706918 4.075875 5.039747 4.873427 3.400170 3.872872 6.643249 6.946719 4.220635 3.870090 5.078988 0.961651 0.000000 3.943278 4.312722 3.602329 3.617557 4.526602 6.549067 5.468592 6.004182 3.665566 3.357894 6.149799 3.322898 3.617683 3.615272 1.892997 2.496275 5.809141 6.292952 3.266172 2.727866 4.171522 0.974494 1.563308 0.000000 2.788035 3.403030 1.878177 2.885720 4.592738 7.184035 2.718194 3.390541 2.541438 3.062543 3.365189 1.524708 3.726001 3.327199 4.216464 5.113105 6.584201 7.104945 4.021744 4.213474 4.930336 2.666392 3.422920 3.148493 0.000000 3.495603 4.013301 2.533205 3.691867 5.492730 7.689025 1.735334 2.439713 3.193377 3.709659 2.424386 2.178586 4.659956 4.232324 5.131931 6.029587 7.075553 7.514470 4.647212 4.959691 5.496554 3.293305 3.881026 3.925444 0.982969 0.000000 3.105034 3.587205 2.274833 3.238143 4.811461 7.146575 3.186735 3.819893 2.945555 3.169121 3.852359 2.041425 3.873190 3.527192 3.716985 4.558961 6.458023 6.927084 3.816130 3.855131 4.767702 1.716776 2.436694 2.334628 0.987527 1.606343 0.000000 3.664874 4.228802 3.817128 2.589167 2.523284 5.777599 6.725059 7.279781 3.193128 2.995060 7.393625 3.444244 1.861797 2.397463 0.979268 1.560464 5.323811 6.083116 3.108733 2.407104 3.832499 3.209859 3.945163 2.382844 4.034516 5.002275 3.727694 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4854,-1.9391,-.7385;-3.1792,-2.4443,-.3044;-2.5544,-1.0115,-.4426;.2464,-.6279,-1.4933;.3005,-2.9379,-1.8461;5.1916,1.418,-1.1905;-3.418,2.8977,-.1211;-3.1303,3.8103,-.2295;.2695,.3596,-1.3649;1.1136,.5705,-.7511;-4.3743,2.8963,-.2353;-.5957,.6026,-.863;.0742,-2.2927,-1.1664;-.9098,-2.35,-1.0154;1.3493,-1.7513,1.2633;1.7787,-2.4543,1.7636;4.6543,1.5793,-.4078;5.0557,2.324,.0528;2.1623,.692,.173;2.2203,-.122,.7033;3.0639,1.0023,-.0639;-.8063,-.2061,2.2797;-.7422,.1213,3.1817;-.0259,-.7649,2.1114;-1.8554,.6765,-.0072;-2.4113,1.4863,-.0452;-1.5747,.5186,.9264;.9705,-2.1648,.4605; 0.7719510 0.4459383 0.3649499 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657484319346 -688.657484319 1 6.864474389546e+02 -2.791968681138e+03 8.291359746173e+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. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. 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= 3.62D+01 1.21D+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= 1.35D+00 1.53D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.02D-02 9.72D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.41D-05 5.21D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.54D-08 2.46D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.00D-11 4.86D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.95D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 470 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.946 -0.373 75.790 0.216 0.863 68.845 91.090 -0.413 87.976 -0.295 1.586 82.842 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24196.800S Tue Aug 1 14:16:07 2023 -19.30406 -19.27589 -19.27237 -19.26641 -19.26588 -19.25876 -19.25763 -19.25228 -19.24892 -1.21151 -1.16678 -1.16066 -1.15799 -1.15621 -1.14758 -1.14232 -1.13679 -1.13061 -0.71171 -0.70723 -0.69324 -0.68540 -0.68033 -0.67768 -0.67567 -0.67560 -0.66522 -0.66299 -0.58486 -0.56669 -0.55811 -0.54709 -0.53727 -0.51969 -0.51636 -0.50710 -0.49893 -0.47710 -0.46996 -0.46514 -0.45932 -0.45794 -0.45716 -0.44815 -0.44228 -0.12418 -0.09941 -0.09470 -0.08157 -0.07028 -0.05515 -0.04537 -0.02063 -0.01667 -0.01282 -0.00702 -0.00209 -0.00124 0.01194 0.01894 0.02200 0.02672 0.03233 0.04112 0.04449 0.05592 0.05904 0.06741 0.07094 0.07504 0.07640 0.08197 0.09115 0.09759 0.10151 0.10660 0.11151 0.11586 0.12599 0.12800 0.13763 0.14658 0.15009 0.15407 0.15881 0.16630 0.16988 0.17835 0.19172 0.19492 0.19647 0.20146 0.21779 0.24300 0.27015 0.27320 0.29312 0.31918 0.32104 0.36294 0.36886 0.37256 0.37687 0.38510 0.39587 0.40694 0.41201 0.41622 0.41805 0.44268 0.45400 0.46300 0.47574 0.49018 0.51404 0.51444 0.53142 0.54950 0.56714 0.77215 0.78783 0.79221 0.79412 0.80819 0.82391 0.83006 0.85359 0.85987 0.86456 0.86584 0.87951 0.88638 0.90815 0.91311 0.92513 0.92742 0.93505 0.94075 0.94594 0.95487 0.95584 0.97338 0.98281 0.98949 1.01520 1.01703 1.08445 1.10508 1.12547 1.12729 1.12734 1.14216 1.15051 1.15752 1.17746 1.18211 1.18779 1.19632 1.21962 1.24738 1.25697 1.28567 1.28836 1.30546 1.30938 1.32789 1.33880 1.35214 1.36297 1.37520 1.38843 1.40587 1.41313 1.42636 1.43621 1.45716 1.47166 1.48125 1.49365 1.50948 1.52039 1.54037 1.55193 1.57564 1.59775 1.63171 1.63443 1.66898 1.70574 1.73358 1.77529 1.79013 1.84989 1.85214 1.89194 1.90027 1.90760 1.91875 1.95427 1.95541 2.03519 2.06128 2.10287 2.11189 2.13879 2.15871 2.17559 2.17954 2.21632 2.22980 2.23818 2.24692 2.25899 2.29388 2.33699 2.35640 2.39116 2.42665 2.43722 2.44314 2.46632 2.51118 2.54425 2.57119 2.59264 2.62489 2.64398 2.65955 2.68373 2.70733 2.74294 2.93448 2.94667 2.95225 2.95550 2.98012 2.99558 3.00343 3.00554 3.00579 3.01067 3.02303 3.02857 3.03584 3.04596 3.07310 3.11056 3.13864 3.15381 3.15764 3.16873 3.18462 3.19072 3.19834 3.21237 3.23512 3.24828 3.46315 3.55985 3.56100 3.56290 3.57373 3.58683 3.60951 3.61286 3.63253 3.70623 3.71702 3.73357 3.73711 3.77448 3.77588 3.78480 3.81231 3.81424 3.82855 4.80345 4.80381 4.83861 4.84724 4.85864 4.87701 4.88567 4.90757 5.00002 5.19862 5.23104 5.24265 5.25362 5.25685 5.31616 5.32968 5.34675 5.48875 5.49103 5.51412 5.52687 5.53419 5.54465 5.55693 5.58933 5.60620 5.72543 49.71693 49.72914 49.73988 49.75227 49.76688 49.78351 49.79287 49.81584 49.84291 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 -0.642354 0.308152 0.351536 0.351655 0.330493 0.309057 -0.624479 0.308616 -0.521281 0.482655 0.306397 0.451430 -0.732278 0.422047 -0.671245 0.329368 -0.619488 0.305103 -0.760890 0.349991 0.521156 -0.670051 0.319084 0.359531 -0.879218 0.536623 0.427100 0.351291 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 0.017333 -0.009466 0.764458 0.020262 0.009415 -0.005328 0.110256 0.008564 0.084505 1.00000 6.51557335e-01 2.99404014e-01 1.71269296e-01 8.29459696e+01 -3.72717797e-01 7.57899761e+01 2.16114574e-01 8.63032949e-01 6.88446108e+01 -2.9843 -2.4491 -0.0006 0.0004 0.0011 1.7194 24.3458 31.9181 41.0922 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 24.3437 31.9176 41.0921 44.1385 50.3697 57.3625 64.0560 73.5568 84.7262 88.1721 93.6916 113.2839 157.5885 162.2155 170.3075 179.6247 188.1821 199.5059 206.7153 215.9025 219.0708 246.6370 262.9742 287.9068 293.4492 307.5653 319.7178 367.1553 377.7480 404.9669 432.5484 449.5193 468.7699 500.0375 520.7647 587.3632 611.8635 645.1970 693.1055 746.4060 794.9575 805.8571 831.7183 853.6145 898.1648 936.7079 989.5411 1128.1198 1461.5698 1614.0871 1629.4506 1636.8568 1637.7089 1648.2493 1653.2965 1663.5267 1670.2291 1734.8694 1799.7499 2125.1467 2674.7701 3182.7719 3281.3840 3391.2778 3474.9230 3480.4123 3548.3947 3607.2909 3624.2428 3678.4746 3815.6332 3816.3201 3851.3326 3860.5299 3886.7874 3889.2317 3912.1201 3912.5470 4.8611 4.3969 3.0694 5.0186 2.6687 3.4885 1.7210 4.0243 5.0334 1.7131 1.9613 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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/ CONF129 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 45 587.7512744968 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) -0.0234912504 0.000000 0.961831 0.000000 0.976119 1.569250 0.000000 3.122701 4.055531 3.015872 0.000000 3.159953 3.837779 3.719051 2.337384 0.000000 8.391110 9.261401 8.152484 5.360338 6.582323 0.000000 4.964457 5.350557 4.016349 5.266923 7.131405 8.801073 0.000000 5.807841 6.255326 4.860763 5.718149 7.740947 8.712168 0.962985 0.000000 3.642179 4.569465 3.271833 0.996063 3.332523 5.037684 4.646152 4.975504 0.000000 4.387531 5.264640 4.006470 1.655022 3.764159 4.188327 5.133012 5.364622 1.064765 0.000000 5.215567 5.473147 4.315737 5.945858 7.647605 9.726536 0.963130 1.543735 5.410723 5.982658 0.000000 3.169587 4.033614 2.572630 1.618737 3.782083 5.853660 3.712643 4.137114 1.029298 1.713203 4.464685 0.000000 2.619026 3.369013 3.012442 1.705321 0.964138 6.321268 6.342581 6.956552 2.666868 3.074200 6.897934 2.987167 0.000000 1.651623 2.380006 2.196451 2.128554 1.581324 7.173290 5.884661 6.595295 2.975682 3.562737 6.335192 2.973098 0.997141 0.000000 4.329776 4.841989 4.323913 3.174516 3.489466 5.552455 6.801306 7.295749 3.539715 3.082924 7.523702 3.720892 2.796814 3.264065 0.000000 4.970677 5.371833 5.071905 4.036232 3.930510 5.947288 7.694267 8.204657 4.470255 3.989431 8.395441 4.677708 3.393509 3.867968 0.963737 0.000000 7.966394 8.807046 7.660227 5.047786 6.436564 0.962965 8.184315 8.100027 4.650867 3.697640 9.125849 5.359469 6.045281 6.838698 4.980871 5.408743 0.000000 8.698685 9.522461 8.323699 5.850952 7.341997 1.544386 8.494856 8.324643 5.364369 4.388763 9.451755 5.978293 6.900395 7.653356 5.640116 6.041338 0.963250 0.000000 5.417939 6.212545 5.052522 2.861743 4.551814 3.400478 6.007643 6.156165 2.461407 1.403079 6.910385 2.947527 3.881030 4.483693 2.796330 3.546282 2.708307 3.324084 0.000000 5.246312 5.963470 4.990179 2.996261 4.256125 3.845412 6.448925 6.705401 2.883604 1.954416 7.312990 3.302737 3.579594 4.208954 1.930557 2.599803 3.170734 3.800704 0.973179 0.000000 6.316714 7.135329 5.980277 3.555164 5.132033 2.443247 6.753544 6.802970 3.148699 2.112439 7.677448 3.767057 4.583759 5.285195 3.504857 4.115815 1.726482 2.393261 0.982484 1.601362 0.000000 3.864231 4.161489 3.333990 3.939800 5.070537 7.117281 4.713715 5.275355 3.841995 3.670831 5.355471 3.251967 4.123672 3.932508 2.840337 3.464500 6.342643 6.761898 3.749319 3.413553 4.683073 0.000000 4.759364 4.967288 4.207427 4.836746 5.976986 7.483842 5.077151 5.563164 4.663892 4.371770 5.706918 4.075875 5.039747 4.873427 3.400170 3.872872 6.643249 6.946719 4.220635 3.870090 5.078988 0.961651 0.000000 3.943278 4.312722 3.602329 3.617557 4.526602 6.549067 5.468592 6.004182 3.665566 3.357894 6.149799 3.322898 3.617683 3.615272 1.892997 2.496275 5.809141 6.292952 3.266172 2.727866 4.171522 0.974494 1.563308 0.000000 2.788035 3.403030 1.878177 2.885720 4.592738 7.184035 2.718194 3.390541 2.541438 3.062543 3.365189 1.524708 3.726001 3.327199 4.216464 5.113105 6.584201 7.104945 4.021744 4.213474 4.930336 2.666392 3.422920 3.148493 0.000000 3.495603 4.013301 2.533205 3.691867 5.492730 7.689025 1.735334 2.439713 3.193377 3.709659 2.424386 2.178586 4.659956 4.232324 5.131931 6.029587 7.075553 7.514470 4.647212 4.959691 5.496554 3.293305 3.881026 3.925444 0.982969 0.000000 3.105034 3.587205 2.274833 3.238143 4.811461 7.146575 3.186735 3.819893 2.945555 3.169121 3.852359 2.041425 3.873190 3.527192 3.716985 4.558961 6.458023 6.927084 3.816130 3.855131 4.767702 1.716776 2.436694 2.334628 0.987527 1.606343 0.000000 3.664874 4.228802 3.817128 2.589167 2.523284 5.777599 6.725059 7.279781 3.193128 2.995060 7.393625 3.444244 1.861797 2.397463 0.979268 1.560464 5.323811 6.083116 3.108733 2.407104 3.832499 3.209859 3.945163 2.382844 4.034516 5.002275 3.727694 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4854,-1.9391,-.7385;-3.1792,-2.4443,-.3044;-2.5544,-1.0115,-.4426;.2464,-.6279,-1.4933;.3005,-2.9379,-1.8461;5.1916,1.418,-1.1905;-3.418,2.8977,-.1211;-3.1303,3.8103,-.2295;.2695,.3596,-1.3649;1.1136,.5705,-.7511;-4.3743,2.8963,-.2353;-.5957,.6026,-.863;.0742,-2.2927,-1.1664;-.9098,-2.35,-1.0154;1.3493,-1.7513,1.2633;1.7787,-2.4543,1.7636;4.6543,1.5793,-.4078;5.0557,2.324,.0528;2.1623,.692,.173;2.2203,-.122,.7033;3.0639,1.0023,-.0639;-.8063,-.2061,2.2797;-.7422,.1213,3.1817;-.0259,-.7649,2.1114;-1.8554,.6765,-.0072;-2.4113,1.4863,-.0452;-1.5747,.5186,.9264;.9705,-2.1648,.4605; 0.7719510 0.4459383 0.3649499 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657484319323 -688.657484319 1 6.864474275571e+02 -2.791968678561e+03 8.291359834385e+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. PT157.800S Tue Aug 1 14:16:34 2023 -19.30406 -19.27589 -19.27237 -19.26641 -19.26588 -19.25876 -19.25763 -19.25228 -19.24891 -1.21151 -1.16678 -1.16066 -1.15799 -1.15621 -1.14758 -1.14232 -1.13679 -1.13061 -0.71171 -0.70723 -0.69324 -0.68540 -0.68033 -0.67768 -0.67567 -0.67560 -0.66522 -0.66299 -0.58486 -0.56669 -0.55811 -0.54709 -0.53727 -0.51969 -0.51636 -0.50710 -0.49893 -0.47710 -0.46996 -0.46514 -0.45932 -0.45794 -0.45716 -0.44815 -0.44228 -0.12418 -0.09941 -0.09470 -0.08157 -0.07028 -0.05515 -0.04537 -0.02063 -0.01667 -0.01282 -0.00702 -0.00209 -0.00124 0.01194 0.01894 0.02200 0.02672 0.03233 0.04112 0.04449 0.05592 0.05904 0.06741 0.07094 0.07504 0.07640 0.08197 0.09115 0.09759 0.10151 0.10660 0.11151 0.11586 0.12599 0.12800 0.13763 0.14658 0.15009 0.15407 0.15881 0.16630 0.16988 0.17835 0.19172 0.19492 0.19647 0.20146 0.21779 0.24300 0.27015 0.27320 0.29312 0.31918 0.32104 0.36294 0.36886 0.37256 0.37687 0.38510 0.39587 0.40694 0.41201 0.41622 0.41805 0.44268 0.45400 0.46300 0.47574 0.49018 0.51404 0.51444 0.53142 0.54950 0.56714 0.77215 0.78783 0.79221 0.79412 0.80819 0.82391 0.83006 0.85359 0.85987 0.86456 0.86584 0.87951 0.88638 0.90815 0.91311 0.92513 0.92742 0.93505 0.94075 0.94594 0.95487 0.95584 0.97338 0.98281 0.98949 1.01520 1.01703 1.08445 1.10508 1.12547 1.12729 1.12734 1.14216 1.15051 1.15752 1.17746 1.18211 1.18779 1.19632 1.21962 1.24738 1.25697 1.28567 1.28836 1.30546 1.30938 1.32789 1.33880 1.35214 1.36297 1.37520 1.38843 1.40587 1.41313 1.42636 1.43621 1.45716 1.47166 1.48125 1.49365 1.50948 1.52039 1.54037 1.55193 1.57564 1.59775 1.63171 1.63443 1.66898 1.70574 1.73358 1.77529 1.79013 1.84989 1.85214 1.89194 1.90027 1.90760 1.91875 1.95427 1.95541 2.03519 2.06128 2.10287 2.11189 2.13879 2.15871 2.17559 2.17954 2.21632 2.22980 2.23818 2.24692 2.25899 2.29388 2.33699 2.35640 2.39116 2.42665 2.43722 2.44314 2.46632 2.51118 2.54425 2.57119 2.59264 2.62489 2.64398 2.65955 2.68373 2.70733 2.74294 2.93448 2.94667 2.95225 2.95550 2.98012 2.99558 3.00343 3.00554 3.00579 3.01067 3.02303 3.02857 3.03584 3.04596 3.07310 3.11056 3.13864 3.15381 3.15764 3.16873 3.18462 3.19072 3.19834 3.21237 3.23512 3.24828 3.46315 3.55985 3.56100 3.56290 3.57373 3.58683 3.60951 3.61286 3.63253 3.70623 3.71702 3.73357 3.73711 3.77448 3.77588 3.78480 3.81231 3.81424 3.82855 4.80345 4.80381 4.83861 4.84724 4.85864 4.87701 4.88567 4.90758 5.00002 5.19862 5.23104 5.24265 5.25362 5.25685 5.31616 5.32968 5.34675 5.48875 5.49103 5.51412 5.52688 5.53419 5.54465 5.55693 5.58933 5.60620 5.72543 49.71693 49.72914 49.73988 49.75227 49.76688 49.78351 49.79287 49.81584 49.84291 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 -0.642354 0.308152 0.351536 0.351655 0.330493 0.309057 -0.624479 0.308616 -0.521282 0.482655 0.306397 0.451430 -0.732278 0.422047 -0.671244 0.329368 -0.619488 0.305103 -0.760890 0.349991 0.521156 -0.670051 0.319084 0.359530 -0.879218 0.536623 0.427100 0.351291 1.00000 1.6561 0.7610 0.4353 1.8738 5.3556 -18.9965 -45.9401 -4.2086 -3.3948 -0.4917 25.2159 0.8638 -26.0798 -4.2086 -3.3948 -0.4917 76.9468 28.6622 33.6053 -28.7397 120.3596 -29.1225 23.3528 -15.6634 -12.4355 -3.1517 -461.9624 -538.7399 -346.1665 194.6779 -143.4949 -167.0498 1.4444 -30.6420 21.5699 -11.7319 -382.9060 -205.9145 -82.3310 40.6032 -20.6396 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF129 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6574843 RMSD=3.269e-09 Dipole=-0.0540542,-0.4448989,0.58536 Quadrupole=0.4824868,-6.3271968,5.8447101,-14.3682367,3.5880707,-11.121104 PG=C01 [X(H19O9)] 0 0.8443830367 1.5729235173 -2.6912438195 0 0.7119224004 1.5260955348 -3.6427587199 0 -0.0324624096 1.6051081168 -2.2635577898 0 1.3620318588 0.8589335559 0.3043390722 0 3.2935055731 0.5513664529 -0.9755731309 0 1.6526757076 -1.8011614533 4.9489747373 0 -3.4626791066 2.793143326 -0.5450576242 0 -3.969998559 2.9241128846 0.2629120189 0 0.5668121483 0.9805027874 0.8916963987 0 0.4195144459 0.0593162178 1.4049626931 0 -3.7829966523 3.4440791399 -1.1785393111 0 -0.227954314 1.1597947157 0.2626853766 0 2.3594651211 0.3125244476 -0.9663625613 0 1.9282164522 0.7616226306 -1.7452242313 0 1.1692964661 -2.1870174156 -0.5689245823 0 1.5978814336 -2.9932242825 -0.8773631307 0 0.9000437076 -2.0512625591 4.4028106863 0 0.2596766227 -2.4667216288 4.9903256394 0 0.2551465265 -1.2433750333 1.8995427301 0 0.601961721 -1.8804444873 1.2507440216 0 0.5106815036 -1.5174728892 2.8077536387 0 -1.3864824639 -1.3363850371 -1.4699967614 0 -2.0861140168 -1.9933053564 -1.5311810835 0 -0.5681868516 -1.7984303874 -1.2120348403 0 -1.2433614612 1.2577915382 -0.870487297 0 -2.0487984354 1.8067448391 -0.7434067211 0 -1.5116028059 0.3337598115 -1.0927954262 0 1.7543889403 -1.441820281 -0.8165418107 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:.8444,1.5729,-2.6912;.7119,1.5261,-3.6428;-.0325,1.6051,-2.2636;1.362,.8589,.3043;3.2935,.5514,-.9756;1.6527,-1.8012,4.949;-3.4627,2.7931,-.5451;-3.97,2.9241,.2629;.5668,.9805,.8917;.4195,.0593,1.405;-3.783,3.4441,-1.1785;-.228,1.1598,.2627;2.3595,.3125,-.9664;1.9282,.7616,-1.7452;1.1693,-2.187,-.5689;1.5979,-2.9932,-.8774;.9,-2.0513,4.4028;.2597,-2.4667,4.9903;.2551,-1.2434,1.8995;.602,-1.8804,1.2507;.5107,-1.5175,2.8078;-1.3865,-1.3364,-1.47;-2.0861,-1.9933,-1.5312;-.5682,-1.7984,-1.212;-1.2434,1.2578,-.8705;-2.0488,1.8067,-.7434;-1.5116,.3338,-1.0928;1.7544,-1.4418,-.8165; 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/ CONF129 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 45 587.7512744968 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) -0.0234912504 0.000000 0.961831 0.000000 0.976119 1.569250 0.000000 3.122701 4.055531 3.015872 0.000000 3.159953 3.837779 3.719051 2.337384 0.000000 8.391110 9.261401 8.152484 5.360338 6.582323 0.000000 4.964457 5.350557 4.016349 5.266923 7.131405 8.801073 0.000000 5.807841 6.255326 4.860763 5.718149 7.740947 8.712168 0.962985 0.000000 3.642179 4.569465 3.271833 0.996063 3.332523 5.037684 4.646152 4.975504 0.000000 4.387531 5.264640 4.006470 1.655022 3.764159 4.188327 5.133012 5.364622 1.064765 0.000000 5.215567 5.473147 4.315737 5.945858 7.647605 9.726536 0.963130 1.543735 5.410723 5.982658 0.000000 3.169587 4.033614 2.572630 1.618737 3.782083 5.853660 3.712643 4.137114 1.029298 1.713203 4.464685 0.000000 2.619026 3.369013 3.012442 1.705321 0.964138 6.321268 6.342581 6.956552 2.666868 3.074200 6.897934 2.987167 0.000000 1.651623 2.380006 2.196451 2.128554 1.581324 7.173290 5.884661 6.595295 2.975682 3.562737 6.335192 2.973098 0.997141 0.000000 4.329776 4.841989 4.323913 3.174516 3.489466 5.552455 6.801306 7.295749 3.539715 3.082924 7.523702 3.720892 2.796814 3.264065 0.000000 4.970677 5.371833 5.071905 4.036232 3.930510 5.947288 7.694267 8.204657 4.470255 3.989431 8.395441 4.677708 3.393509 3.867968 0.963737 0.000000 7.966394 8.807046 7.660227 5.047786 6.436564 0.962965 8.184315 8.100027 4.650867 3.697640 9.125849 5.359469 6.045281 6.838698 4.980871 5.408743 0.000000 8.698685 9.522461 8.323699 5.850952 7.341997 1.544386 8.494856 8.324643 5.364369 4.388763 9.451755 5.978293 6.900395 7.653356 5.640116 6.041338 0.963250 0.000000 5.417939 6.212545 5.052522 2.861743 4.551814 3.400478 6.007643 6.156165 2.461407 1.403079 6.910385 2.947527 3.881030 4.483693 2.796330 3.546282 2.708307 3.324084 0.000000 5.246312 5.963470 4.990179 2.996261 4.256125 3.845412 6.448925 6.705401 2.883604 1.954416 7.312990 3.302737 3.579594 4.208954 1.930557 2.599803 3.170734 3.800704 0.973179 0.000000 6.316714 7.135329 5.980277 3.555164 5.132033 2.443247 6.753544 6.802970 3.148699 2.112439 7.677448 3.767057 4.583759 5.285195 3.504857 4.115815 1.726482 2.393261 0.982484 1.601362 0.000000 3.864231 4.161489 3.333990 3.939800 5.070537 7.117281 4.713715 5.275355 3.841995 3.670831 5.355471 3.251967 4.123672 3.932508 2.840337 3.464500 6.342643 6.761898 3.749319 3.413553 4.683073 0.000000 4.759364 4.967288 4.207427 4.836746 5.976986 7.483842 5.077151 5.563164 4.663892 4.371770 5.706918 4.075875 5.039747 4.873427 3.400170 3.872872 6.643249 6.946719 4.220635 3.870090 5.078988 0.961651 0.000000 3.943278 4.312722 3.602329 3.617557 4.526602 6.549067 5.468592 6.004182 3.665566 3.357894 6.149799 3.322898 3.617683 3.615272 1.892997 2.496275 5.809141 6.292952 3.266172 2.727866 4.171522 0.974494 1.563308 0.000000 2.788035 3.403030 1.878177 2.885720 4.592738 7.184035 2.718194 3.390541 2.541438 3.062543 3.365189 1.524708 3.726001 3.327199 4.216464 5.113105 6.584201 7.104945 4.021744 4.213474 4.930336 2.666392 3.422920 3.148493 0.000000 3.495603 4.013301 2.533205 3.691867 5.492730 7.689025 1.735334 2.439713 3.193377 3.709659 2.424386 2.178586 4.659956 4.232324 5.131931 6.029587 7.075553 7.514470 4.647212 4.959691 5.496554 3.293305 3.881026 3.925444 0.982969 0.000000 3.105034 3.587205 2.274833 3.238143 4.811461 7.146575 3.186735 3.819893 2.945555 3.169121 3.852359 2.041425 3.873190 3.527192 3.716985 4.558961 6.458023 6.927084 3.816130 3.855131 4.767702 1.716776 2.436694 2.334628 0.987527 1.606343 0.000000 3.664874 4.228802 3.817128 2.589167 2.523284 5.777599 6.725059 7.279781 3.193128 2.995060 7.393625 3.444244 1.861797 2.397463 0.979268 1.560464 5.323811 6.083116 3.108733 2.407104 3.832499 3.209859 3.945163 2.382844 4.034516 5.002275 3.727694 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4854,-1.9391,-.7385;-3.1792,-2.4443,-.3044;-2.5544,-1.0115,-.4426;.2464,-.6279,-1.4933;.3005,-2.9379,-1.8461;5.1916,1.418,-1.1905;-3.418,2.8977,-.1211;-3.1303,3.8103,-.2295;.2695,.3596,-1.3649;1.1136,.5705,-.7511;-4.3743,2.8963,-.2353;-.5957,.6026,-.863;.0742,-2.2927,-1.1664;-.9098,-2.35,-1.0154;1.3493,-1.7513,1.2633;1.7787,-2.4543,1.7636;4.6543,1.5793,-.4078;5.0557,2.324,.0528;2.1623,.692,.173;2.2203,-.122,.7033;3.0639,1.0023,-.0639;-.8063,-.2061,2.2797;-.7422,.1213,3.1817;-.0259,-.7649,2.1114;-1.8554,.6765,-.0072;-2.4113,1.4863,-.0452;-1.5747,.5186,.9264;.9705,-2.1648,.4605; 0.7719510 0.4459383 0.3649499 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.16D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657484319323 -688.657484319 1 6.864474275571e+02 -2.791968678561e+03 8.291359834385e+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. PT1426.300S Tue Aug 1 14:20:50 2023 -19.30406 -19.27589 -19.27237 -19.26641 -19.26588 -19.25876 -19.25763 -19.25228 -19.24891 -1.21151 -1.16678 -1.16066 -1.15799 -1.15621 -1.14758 -1.14232 -1.13679 -1.13061 -0.71171 -0.70723 -0.69324 -0.68540 -0.68033 -0.67768 -0.67567 -0.67560 -0.66522 -0.66299 -0.58486 -0.56669 -0.55811 -0.54709 -0.53727 -0.51969 -0.51636 -0.50710 -0.49893 -0.47710 -0.46996 -0.46514 -0.45932 -0.45794 -0.45716 -0.44815 -0.44228 -0.12418 -0.09941 -0.09470 -0.08157 -0.07028 -0.05515 -0.04537 -0.02063 -0.01667 -0.01282 -0.00702 -0.00209 -0.00124 0.01194 0.01894 0.02200 0.02672 0.03233 0.04112 0.04449 0.05592 0.05904 0.06741 0.07094 0.07504 0.07640 0.08197 0.09115 0.09759 0.10151 0.10660 0.11151 0.11586 0.12599 0.12800 0.13763 0.14658 0.15009 0.15407 0.15881 0.16630 0.16988 0.17835 0.19172 0.19492 0.19647 0.20146 0.21779 0.24300 0.27015 0.27320 0.29312 0.31918 0.32104 0.36294 0.36886 0.37256 0.37687 0.38510 0.39587 0.40694 0.41201 0.41622 0.41805 0.44268 0.45400 0.46300 0.47574 0.49018 0.51404 0.51444 0.53142 0.54950 0.56714 0.77215 0.78783 0.79221 0.79412 0.80819 0.82391 0.83006 0.85359 0.85987 0.86456 0.86584 0.87951 0.88638 0.90815 0.91311 0.92513 0.92742 0.93505 0.94075 0.94594 0.95487 0.95584 0.97338 0.98281 0.98949 1.01520 1.01703 1.08445 1.10508 1.12547 1.12729 1.12734 1.14216 1.15051 1.15752 1.17746 1.18211 1.18779 1.19632 1.21962 1.24738 1.25697 1.28567 1.28836 1.30546 1.30938 1.32789 1.33880 1.35214 1.36297 1.37520 1.38843 1.40587 1.41313 1.42636 1.43621 1.45716 1.47166 1.48125 1.49365 1.50948 1.52039 1.54037 1.55193 1.57564 1.59775 1.63171 1.63443 1.66898 1.70574 1.73358 1.77529 1.79013 1.84989 1.85214 1.89194 1.90027 1.90760 1.91875 1.95427 1.95541 2.03519 2.06128 2.10287 2.11189 2.13879 2.15871 2.17559 2.17954 2.21632 2.22980 2.23818 2.24692 2.25899 2.29388 2.33699 2.35640 2.39116 2.42665 2.43722 2.44314 2.46632 2.51118 2.54425 2.57119 2.59264 2.62489 2.64398 2.65955 2.68373 2.70733 2.74294 2.93448 2.94667 2.95225 2.95550 2.98012 2.99558 3.00343 3.00554 3.00579 3.01067 3.02303 3.02857 3.03584 3.04596 3.07310 3.11056 3.13864 3.15381 3.15764 3.16873 3.18462 3.19072 3.19834 3.21237 3.23512 3.24828 3.46315 3.55985 3.56100 3.56290 3.57373 3.58683 3.60951 3.61286 3.63253 3.70623 3.71702 3.73357 3.73711 3.77448 3.77588 3.78480 3.81231 3.81424 3.82855 4.80345 4.80381 4.83861 4.84724 4.85864 4.87701 4.88567 4.90758 5.00002 5.19862 5.23104 5.24265 5.25362 5.25685 5.31616 5.32968 5.34675 5.48875 5.49103 5.51412 5.52688 5.53419 5.54465 5.55693 5.58933 5.60620 5.72543 49.71693 49.72914 49.73988 49.75227 49.76688 49.78351 49.79287 49.81584 49.84291 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 -0.642354 0.308152 0.351536 0.351655 0.330493 0.309057 -0.624479 0.308616 -0.521282 0.482655 0.306397 0.451430 -0.732278 0.422047 -0.671244 0.329368 -0.619488 0.305103 -0.760890 0.349991 0.521156 -0.670051 0.319084 0.359530 -0.879218 0.536623 0.427100 0.351291 1.00000 1.6561 0.7610 0.4353 1.8738 5.3556 -18.9965 -45.9401 -4.2086 -3.3948 -0.4917 25.2159 0.8638 -26.0798 -4.2086 -3.3948 -0.4917 76.9468 28.6622 33.6053 -28.7397 120.3596 -29.1225 23.3528 -15.6634 -12.4355 -3.1517 -461.9624 -538.7399 -346.1665 194.6779 -143.4949 -167.0498 1.4444 -30.6420 21.5699 -11.7319 -382.9060 -205.9145 -82.3310 40.6032 -20.6396 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF129 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6574843 RMSD=3.269e-09 Dipole=-0.0540542,-0.4448989,0.58536 Quadrupole=0.4824868,-6.3271968,5.8447101,-14.3682367,3.5880707,-11.121104 PG=C01 [X(H19O9)] 0 0.8443830367 1.5729235173 -2.6912438195 0 0.7119224004 1.5260955348 -3.6427587199 0 -0.0324624096 1.6051081168 -2.2635577898 0 1.3620318588 0.8589335559 0.3043390722 0 3.2935055731 0.5513664529 -0.9755731309 0 1.6526757076 -1.8011614533 4.9489747373 0 -3.4626791066 2.793143326 -0.5450576242 0 -3.969998559 2.9241128846 0.2629120189 0 0.5668121483 0.9805027874 0.8916963987 0 0.4195144459 0.0593162178 1.4049626931 0 -3.7829966523 3.4440791399 -1.1785393111 0 -0.227954314 1.1597947157 0.2626853766 0 2.3594651211 0.3125244476 -0.9663625613 0 1.9282164522 0.7616226306 -1.7452242313 0 1.1692964661 -2.1870174156 -0.5689245823 0 1.5978814336 -2.9932242825 -0.8773631307 0 0.9000437076 -2.0512625591 4.4028106863 0 0.2596766227 -2.4667216288 4.9903256394 0 0.2551465265 -1.2433750333 1.8995427301 0 0.601961721 -1.8804444873 1.2507440216 0 0.5106815036 -1.5174728892 2.8077536387 0 -1.3864824639 -1.3363850371 -1.4699967614 0 -2.0861140168 -1.9933053564 -1.5311810835 0 -0.5681868516 -1.7984303874 -1.2120348403 0 -1.2433614612 1.2577915382 -0.870487297 0 -2.0487984354 1.8067448391 -0.7434067211 0 -1.5116028059 0.3337598115 -1.0927954262 0 1.7543889403 -1.441820281 -0.8165418107 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:.8444,1.5729,-2.6912;.7119,1.5261,-3.6428;-.0325,1.6051,-2.2636;1.362,.8589,.3043;3.2935,.5514,-.9756;1.6527,-1.8012,4.949;-3.4627,2.7931,-.5451;-3.97,2.9241,.2629;.5668,.9805,.8917;.4195,.0593,1.405;-3.783,3.4441,-1.1785;-.228,1.1598,.2627;2.3595,.3125,-.9664;1.9282,.7616,-1.7452;1.1693,-2.187,-.5689;1.5979,-2.9932,-.8774;.9,-2.0513,4.4028;.2597,-2.4667,4.9903;.2551,-1.2434,1.8995;.602,-1.8804,1.2507;.5107,-1.5175,2.8078;-1.3865,-1.3364,-1.47;-2.0861,-1.9933,-1.5312;-.5682,-1.7984,-1.212;-1.2434,1.2578,-.8705;-2.0488,1.8067,-.7434;-1.5116,.3338,-1.0928;1.7544,-1.4418,-.8165; 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/ CONF129 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 45 587.7512744968 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) -0.0234912504 0.000000 0.961831 0.000000 0.976119 1.569250 0.000000 3.122701 4.055531 3.015872 0.000000 3.159953 3.837779 3.719051 2.337384 0.000000 8.391110 9.261401 8.152484 5.360338 6.582323 0.000000 4.964457 5.350557 4.016349 5.266923 7.131405 8.801073 0.000000 5.807841 6.255326 4.860763 5.718149 7.740947 8.712168 0.962985 0.000000 3.642179 4.569465 3.271833 0.996063 3.332523 5.037684 4.646152 4.975504 0.000000 4.387531 5.264640 4.006470 1.655022 3.764159 4.188327 5.133012 5.364622 1.064765 0.000000 5.215567 5.473147 4.315737 5.945858 7.647605 9.726536 0.963130 1.543735 5.410723 5.982658 0.000000 3.169587 4.033614 2.572630 1.618737 3.782083 5.853660 3.712643 4.137114 1.029298 1.713203 4.464685 0.000000 2.619026 3.369013 3.012442 1.705321 0.964138 6.321268 6.342581 6.956552 2.666868 3.074200 6.897934 2.987167 0.000000 1.651623 2.380006 2.196451 2.128554 1.581324 7.173290 5.884661 6.595295 2.975682 3.562737 6.335192 2.973098 0.997141 0.000000 4.329776 4.841989 4.323913 3.174516 3.489466 5.552455 6.801306 7.295749 3.539715 3.082924 7.523702 3.720892 2.796814 3.264065 0.000000 4.970677 5.371833 5.071905 4.036232 3.930510 5.947288 7.694267 8.204657 4.470255 3.989431 8.395441 4.677708 3.393509 3.867968 0.963737 0.000000 7.966394 8.807046 7.660227 5.047786 6.436564 0.962965 8.184315 8.100027 4.650867 3.697640 9.125849 5.359469 6.045281 6.838698 4.980871 5.408743 0.000000 8.698685 9.522461 8.323699 5.850952 7.341997 1.544386 8.494856 8.324643 5.364369 4.388763 9.451755 5.978293 6.900395 7.653356 5.640116 6.041338 0.963250 0.000000 5.417939 6.212545 5.052522 2.861743 4.551814 3.400478 6.007643 6.156165 2.461407 1.403079 6.910385 2.947527 3.881030 4.483693 2.796330 3.546282 2.708307 3.324084 0.000000 5.246312 5.963470 4.990179 2.996261 4.256125 3.845412 6.448925 6.705401 2.883604 1.954416 7.312990 3.302737 3.579594 4.208954 1.930557 2.599803 3.170734 3.800704 0.973179 0.000000 6.316714 7.135329 5.980277 3.555164 5.132033 2.443247 6.753544 6.802970 3.148699 2.112439 7.677448 3.767057 4.583759 5.285195 3.504857 4.115815 1.726482 2.393261 0.982484 1.601362 0.000000 3.864231 4.161489 3.333990 3.939800 5.070537 7.117281 4.713715 5.275355 3.841995 3.670831 5.355471 3.251967 4.123672 3.932508 2.840337 3.464500 6.342643 6.761898 3.749319 3.413553 4.683073 0.000000 4.759364 4.967288 4.207427 4.836746 5.976986 7.483842 5.077151 5.563164 4.663892 4.371770 5.706918 4.075875 5.039747 4.873427 3.400170 3.872872 6.643249 6.946719 4.220635 3.870090 5.078988 0.961651 0.000000 3.943278 4.312722 3.602329 3.617557 4.526602 6.549067 5.468592 6.004182 3.665566 3.357894 6.149799 3.322898 3.617683 3.615272 1.892997 2.496275 5.809141 6.292952 3.266172 2.727866 4.171522 0.974494 1.563308 0.000000 2.788035 3.403030 1.878177 2.885720 4.592738 7.184035 2.718194 3.390541 2.541438 3.062543 3.365189 1.524708 3.726001 3.327199 4.216464 5.113105 6.584201 7.104945 4.021744 4.213474 4.930336 2.666392 3.422920 3.148493 0.000000 3.495603 4.013301 2.533205 3.691867 5.492730 7.689025 1.735334 2.439713 3.193377 3.709659 2.424386 2.178586 4.659956 4.232324 5.131931 6.029587 7.075553 7.514470 4.647212 4.959691 5.496554 3.293305 3.881026 3.925444 0.982969 0.000000 3.105034 3.587205 2.274833 3.238143 4.811461 7.146575 3.186735 3.819893 2.945555 3.169121 3.852359 2.041425 3.873190 3.527192 3.716985 4.558961 6.458023 6.927084 3.816130 3.855131 4.767702 1.716776 2.436694 2.334628 0.987527 1.606343 0.000000 3.664874 4.228802 3.817128 2.589167 2.523284 5.777599 6.725059 7.279781 3.193128 2.995060 7.393625 3.444244 1.861797 2.397463 0.979268 1.560464 5.323811 6.083116 3.108733 2.407104 3.832499 3.209859 3.945163 2.382844 4.034516 5.002275 3.727694 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4854,-1.9391,-.7385;-3.1792,-2.4443,-.3044;-2.5544,-1.0115,-.4426;.2464,-.6279,-1.4933;.3005,-2.9379,-1.8461;5.1916,1.418,-1.1905;-3.418,2.8977,-.1211;-3.1303,3.8103,-.2295;.2695,.3596,-1.3649;1.1136,.5705,-.7511;-4.3743,2.8963,-.2353;-.5957,.6026,-.863;.0742,-2.2927,-1.1664;-.9098,-2.35,-1.0154;1.3493,-1.7513,1.2633;1.7787,-2.4543,1.7636;4.6543,1.5793,-.4078;5.0557,2.324,.0528;2.1623,.692,.173;2.2203,-.122,.7033;3.0639,1.0023,-.0639;-.8063,-.2061,2.2797;-.7422,.1213,3.1817;-.0259,-.7649,2.1114;-1.8554,.6765,-.0072;-2.4113,1.4863,-.0452;-1.5747,.5186,.9264;.9705,-2.1648,.4605; 0.7719510 0.4459383 0.3649499 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= 1.32D-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= 565 565 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.665354163636 -688.683799761270 -0.018445597634 -688.683879067901 -0.000079306632 -688.683924058034 -0.000044990133 -688.683936066043 -0.000012008009 -688.683936244686 -0.000000178643 -688.683936303364 -0.000000058678 -688.683936305236 -0.000000001872 -688.683936305363 -0.000000000126 -688.683936305417 -0.000000000055 -688.683936305 10 6.863800900143e+02 -2.791965962042e+03 8.291741524757e+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. PT1894.500S Tue Aug 1 14:25:49 2023 -19.30456 -19.27535 -19.27161 -19.26603 -19.26574 -19.25950 -19.25807 -19.25277 -19.24898 -1.21091 -1.16557 -1.15969 -1.15715 -1.15490 -1.14689 -1.14173 -1.13597 -1.12995 -0.71117 -0.70654 -0.69218 -0.68433 -0.67993 -0.67679 -0.67441 -0.67430 -0.66449 -0.66207 -0.58517 -0.56675 -0.55823 -0.54749 -0.53752 -0.51988 -0.51674 -0.50768 -0.49988 -0.47711 -0.47001 -0.46586 -0.46054 -0.45871 -0.45820 -0.44948 -0.44327 -0.12525 -0.10023 -0.09535 -0.08288 -0.07134 -0.05644 -0.04649 -0.02147 -0.01843 -0.01443 -0.00793 -0.00271 -0.00191 0.01140 0.01800 0.02043 0.02525 0.03096 0.03928 0.04258 0.05387 0.05737 0.06449 0.06902 0.07243 0.07426 0.07918 0.08899 0.09372 0.09887 0.10366 0.10843 0.11338 0.12352 0.12494 0.13230 0.14105 0.14493 0.15130 0.15396 0.16052 0.16356 0.17231 0.18053 0.18688 0.19054 0.19366 0.21082 0.23430 0.25695 0.26502 0.28020 0.30084 0.30843 0.33965 0.34746 0.35413 0.35971 0.36224 0.37144 0.37948 0.38280 0.38829 0.39159 0.39608 0.40599 0.41607 0.43358 0.43898 0.45861 0.45975 0.47693 0.48436 0.50061 0.50504 0.50912 0.51050 0.51650 0.52215 0.54028 0.54334 0.56046 0.56911 0.58885 0.59842 0.60626 0.60948 0.61930 0.62125 0.63354 0.63847 0.64455 0.66025 0.66692 0.68206 0.69322 0.69967 0.70539 0.72052 0.73478 0.73527 0.74173 0.74563 0.75885 0.76800 0.77235 0.78718 0.78987 0.80095 0.80417 0.81251 0.82944 0.83456 0.84072 0.84480 0.85557 0.86205 0.86520 0.87093 0.87848 0.89159 0.89713 0.91235 0.91638 0.92539 0.93399 0.94097 0.94559 0.95808 0.96408 0.98503 0.98932 1.00210 1.00405 1.01586 1.02068 1.02532 1.02780 1.03144 1.03863 1.04516 1.04547 1.05087 1.05994 1.07410 1.08678 1.09071 1.09726 1.11751 1.11970 1.14241 1.14493 1.15054 1.17776 1.18519 1.19213 1.20209 1.20818 1.22204 1.23012 1.24015 1.24471 1.25825 1.27273 1.27805 1.29778 1.30132 1.31406 1.32781 1.36188 1.36502 1.36779 1.38479 1.39067 1.40089 1.41197 1.41787 1.42378 1.42453 1.43344 1.44664 1.46490 1.46832 1.49198 1.50836 1.53088 1.54286 1.57964 1.58417 1.60208 1.61440 1.62292 1.63492 1.66265 1.67381 1.72834 1.76649 1.77871 1.81360 1.86273 1.88733 1.93887 1.96044 2.00005 2.01910 2.08008 2.09618 2.10765 2.11737 2.12548 2.15143 2.20750 2.55708 2.56249 2.57342 2.58016 2.59724 2.60840 2.61839 2.62986 2.64535 2.67287 2.68865 2.71055 2.75726 2.79173 2.80872 2.83413 2.86278 2.89232 2.91996 2.92658 2.94218 2.96425 3.01762 3.03209 3.05801 3.05922 3.07527 3.09602 3.10036 3.10673 3.13732 3.14776 3.16081 3.16476 3.17724 3.17997 3.18775 3.19606 3.20268 3.21032 3.21681 3.21894 3.23571 3.25623 3.26782 3.28379 3.28983 3.30244 3.31705 3.32944 3.33203 3.33586 3.34400 3.35791 3.36808 3.37953 3.38994 3.39919 3.41644 3.41915 3.43073 3.45075 3.46911 3.49334 3.56224 3.57232 3.64542 3.67157 3.70725 3.72473 3.75450 3.76926 3.78429 3.83198 3.84341 3.87305 3.87511 3.87923 3.88042 3.88721 3.89886 3.94647 3.96099 3.97439 3.99683 4.00720 4.01358 4.03092 4.03781 4.06889 4.09134 4.09566 4.10424 4.14007 4.18718 4.21427 4.23226 4.24655 4.27206 4.29915 4.30207 4.33942 4.44924 4.44988 4.46257 4.49536 4.50711 4.52410 4.53286 4.59985 4.64051 4.65587 4.65985 4.68096 4.70612 4.71482 4.72308 4.74196 4.75793 4.77717 4.79337 4.86820 4.87595 4.92709 4.94810 4.96624 4.99488 4.99850 5.01551 5.02065 5.02907 5.03755 5.05084 5.07464 5.09469 5.09678 5.10030 5.10443 5.10640 5.11566 5.12527 5.12634 5.13982 5.14880 5.15433 5.18389 5.18583 5.21006 5.23292 5.24367 5.24749 5.26452 5.26874 5.27600 5.29944 5.31596 5.32566 5.32704 5.33202 5.33810 5.35380 5.36995 5.37269 5.39200 5.40329 5.41421 5.43520 5.43908 5.45270 5.45456 5.45862 5.47192 5.47379 5.48234 5.49156 5.50590 5.52341 5.53602 5.54187 5.55432 5.59980 5.62588 5.63684 5.64044 5.64858 5.64948 5.68762 5.69274 5.72042 5.73263 5.76090 5.78831 6.54496 6.67080 6.78499 6.80410 6.81810 6.85096 6.85287 6.86640 6.87703 6.88533 6.88698 6.89122 6.89365 6.90802 6.92078 6.94898 6.96368 6.99787 7.01659 14.20032 14.20145 14.21489 14.21766 14.22215 14.23056 14.23315 14.23889 14.24935 14.25497 14.25822 14.27901 14.28275 14.29064 14.29279 14.29897 14.31198 14.32355 14.33519 14.34463 14.35150 14.36185 14.36400 14.37308 14.38944 14.40706 14.41510 14.53586 14.53909 14.54075 14.55348 14.56197 14.56597 14.58312 14.58716 14.67264 14.79277 14.88998 14.89787 14.90956 14.92680 14.94895 14.96202 14.96509 14.96908 49.83777 49.84521 49.85798 49.87590 49.88754 49.90517 49.93271 49.94477 49.95302 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 -0.603559 0.248120 0.356810 0.393171 0.278496 0.250890 -0.502153 0.250260 -0.668175 0.588708 0.248452 0.534793 -0.722890 0.463685 -0.633549 0.292486 -0.501245 0.250490 -0.754336 0.326931 0.474255 -0.601072 0.252494 0.350072 -0.861698 0.491780 0.432860 0.363923 1.00000 1.5804 0.7524 0.3485 1.7847 4.4428 -19.5052 -45.6397 -3.9682 -3.2033 -0.2942 24.6769 0.7288 -25.4057 -3.9682 -3.2033 -0.2942 74.3487 27.0983 32.3002 -28.0085 116.2284 -27.9755 22.5908 -15.5888 -12.3422 -3.3039 -500.1920 -548.3883 -346.2530 189.3183 -137.9191 -159.7516 3.5639 -30.6609 21.4798 -24.9906 -381.2119 -205.3794 -77.8091 40.8836 -19.9136 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-184 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF129 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6839363 RMSD=1.139e-09 Dipole=-0.0452182,-0.401787,0.5740633 Quadrupole=0.4549163,-6.1468575,5.6919413,-13.8874627,3.4809279,-11.0038648 PG=C01 [X(H19O9)] 0 0.8443830367 1.5729235173 -2.6912438195 0 0.7119224004 1.5260955348 -3.6427587199 0 -0.0324624096 1.6051081168 -2.2635577898 0 1.3620318588 0.8589335559 0.3043390722 0 3.2935055731 0.5513664529 -0.9755731309 0 1.6526757076 -1.8011614533 4.9489747373 0 -3.4626791066 2.793143326 -0.5450576242 0 -3.969998559 2.9241128846 0.2629120189 0 0.5668121483 0.9805027874 0.8916963987 0 0.4195144459 0.0593162178 1.4049626931 0 -3.7829966523 3.4440791399 -1.1785393111 0 -0.227954314 1.1597947157 0.2626853766 0 2.3594651211 0.3125244476 -0.9663625613 0 1.9282164522 0.7616226306 -1.7452242313 0 1.1692964661 -2.1870174156 -0.5689245823 0 1.5978814336 -2.9932242825 -0.8773631307 0 0.9000437076 -2.0512625591 4.4028106863 0 0.2596766227 -2.4667216288 4.9903256394 0 0.2551465265 -1.2433750333 1.8995427301 0 0.601961721 -1.8804444873 1.2507440216 0 0.5106815036 -1.5174728892 2.8077536387 0 -1.3864824639 -1.3363850371 -1.4699967614 0 -2.0861140168 -1.9933053564 -1.5311810835 0 -0.5681868516 -1.7984303874 -1.2120348403 0 -1.2433614612 1.2577915382 -0.870487297 0 -2.0487984354 1.8067448391 -0.7434067211 0 -1.5116028059 0.3337598115 -1.0927954262 0 1.7543889403 -1.441820281 -0.8165418107