Gaussian 16 GINC-BELVIS9 LAMSABHI Optimization basicity/ CONF23 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0636,-.83,2.0484;-1.3673,-1.367,2.4408;-2.2584,-1.2338,1.1853;1.2732,-.1657,1.5635;3.529,2.6839,-2.4434;.9829,-1.8099,-1.1531;-1.5365,1.1747,-1.224;-2.0339,1.7964,-1.7619;1.2873,.8188,1.2222;.3883,1.215,1.4408;-1.5609,1.505,-.305;1.3572,.7911,.1785;2.841,2.1221,-2.8079;3.1838,1.7825,-3.638;1.0216,-1.5739,1.8605;1.6958,-2.0736,2.3295;.5194,-2.3874,-.5385;-.4287,-2.245,-.7058;-1.1941,1.5218,1.5118;-1.599,.6447,1.8069;-1.5109,2.2086,2.1061;-2.142,-1.5083,-.7028;-2.0773,-.6014,-1.0544;-2.8578,-1.9475,-1.1693;1.249,.6442,-1.262;.3424,.8995,-1.5074;1.87,1.1682,-1.8224;.8684,-2.0089,.9685; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228825/Gau-13339.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228825/" 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/ CONF23 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 6 7 7 7 7 9 9 10 11 12 13 13 15 15 17 17 18 19 19 22 22 25 25 2 3 20 22 9 15 13 17 8 11 23 26 10 12 19 19 25 14 27 16 28 18 28 22 20 21 23 24 26 27 0.9629 0.9725 1.5649 1.9116 1.042 1.4611 0.9602 0.9623 0.9609 0.9769 1.8643 1.92 1.0065 1.0464 1.6134 1.8535 1.452 0.9602 1.6804 0.9614 1.0041 0.9732 1.5925 1.8649 1.0101 0.9619 0.9748 0.9607 0.9733 0.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 8 8 8 11 11 23 4 4 10 9 7 5 5 14 4 4 16 6 6 18 17 10 10 10 11 11 20 3 3 3 18 18 23 7 12 12 26 7 1 1 1 3 7 7 7 7 7 7 9 9 9 10 11 13 13 13 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 22 22 22 23 25 25 25 26 3 20 20 22 11 23 26 23 26 26 10 12 12 19 19 14 27 27 16 28 28 18 28 28 22 11 20 21 20 21 21 18 23 24 23 24 24 22 26 27 27 25 105.9595 111.9511 108.2844 157.5167 107.1511 121.1475 121.1078 103.2599 102.2238 99.2494 106.7768 107.6126 106.6636 163.8346 156.9599 106.2202 121.5753 120.8363 118.6439 105.2597 108.3776 105.7591 110.8632 109.958 162.2703 98.5833 103.9402 119.0748 101.4874 123.1558 107.9043 96.558 103.1018 119.9919 107.8169 120.2081 107.4405 159.7791 107.0432 117.5607 107.6736 155.7678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 9 1 13 15 9 9 1 13 15 4 12 20 27 28 4 12 20 27 28 15 25 19 25 17 15 25 19 25 17 1 3 4 8 1 1 3 4 8 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 171.537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.8316 172.4421 176.2355 173.5591 171.6113 179.664 172.2618 180.2817 169.1487 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 20 2 2 2 3 3 3 1 1 1 10 10 12 12 8 23 26 8 11 26 8 11 23 4 12 4 4 10 10 9 9 9 7 7 7 5 5 14 14 4 4 16 16 6 28 17 17 17 3 18 24 12 27 1 1 1 1 1 1 1 1 3 3 3 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 11 11 11 13 13 13 13 15 15 15 15 17 17 18 18 18 22 22 22 25 25 3 3 19 19 19 19 19 19 22 22 22 15 15 15 15 11 11 11 23 23 23 26 26 26 10 10 25 25 25 25 19 19 19 19 19 19 25 25 25 25 17 17 17 17 18 18 22 22 22 23 23 23 26 26 22 22 10 11 21 10 11 21 18 23 24 16 28 16 28 19 19 19 22 22 22 25 25 25 19 19 26 27 26 27 11 20 21 10 20 21 12 26 12 26 6 18 6 18 22 22 3 23 24 7 7 7 7 7 -93.8073 26.4556 21.9318 122.0036 -106.2843 -92.0727 7.999 139.7111 70.9319 -39.1265 -158.4429 -137.5325 100.9268 111.3603 -10.1803 -178.9755 52.0578 -50.6523 -163.8756 -44.1119 60.8853 156.3531 37.4625 -68.384 -61.9646 52.8777 105.7133 -132.8232 -6.0683 115.3951 -48.3248 55.8561 175.8855 46.2753 -59.9426 179.561 5.4927 125.0469 145.5718 -94.8739 27.0447 -86.7642 -100.2791 145.912 -79.7173 40.0296 -49.0687 56.9897 -179.5474 44.0397 -57.3785 171.7078 -25.1325 -152.404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 620.2934160101 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.19D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 23 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00083 0.00212 0.00273 0.00537 0.00631 0.00715 0.00777 0.00900 0.00960 0.01157 0.01207 0.01385 0.01686 0.02170 0.02546 0.02804 0.02917 0.03033 0.03213 0.03499 0.03822 0.04136 0.04870 0.05137 0.05248 0.05299 0.05747 0.05849 0.06038 0.06438 0.06548 0.06709 0.07379 0.07588 0.07902 0.07991 0.08170 0.08302 0.08435 0.08981 0.09542 0.09777 0.10573 0.10822 0.11351 0.11514 0.11909 0.12095 0.12849 0.13962 0.14010 0.15294 0.15351 0.15732 0.16366 0.17057 0.18518 0.20127 0.36457 0.39613 0.43479 0.45103 0.47083 0.48628 0.49994 0.50592 0.51119 0.51858 0.52485 0.54460 0.55119 0.55152 0.55294 0.55355 0.55438 0.55459 0.59367 -1.29080860e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1.83159 1.84209 3.00631 3.59854 1.94205 2.89719 1.82038 1.83230 1.82260 1.85185 3.60735 3.57978 1.90811 1.95501 3.05419 3.52684 2.84698 1.82071 3.22667 1.82195 1.89567 1.84111 3.08011 3.60168 1.90899 1.82281 1.84513 1.82170 1.84684 1.86399 1.85464 1.96477 1.94004 2.73043 1.86552 2.06971 2.09547 1.84173 1.82773 1.73693 1.88044 1.88585 1.86287 2.85566 2.71409 1.86050 2.22092 2.17733 2.13838 1.78937 1.90455 1.83503 1.93047 1.97280 2.75595 1.72812 1.75123 2.11240 1.75736 2.15251 1.89477 1.57763 1.81754 2.14188 1.87048 2.13934 1.87648 2.72213 1.88610 2.09667 1.89918 2.67500 2.97872 2.96412 2.93152 3.14939 2.95561 2.96470 3.12222 2.98467 3.11133 2.87958 -1.59675 0.54644 0.29481 2.03035 -1.93340 -1.71926 0.01627 2.33570 1.24191 -0.64005 -2.77030 -2.33445 1.81364 2.00720 -0.12790 -3.09036 0.97442 -0.84951 -2.97464 -0.88639 1.00381 2.82633 0.73300 -1.16842 -1.10251 0.91934 1.92254 -2.15913 -0.04560 2.15591 -0.85939 0.93305 3.01294 0.77067 -1.01667 -3.12482 -0.54536 1.65235 2.32627 -1.75920 0.30580 -1.67299 -1.96987 2.33452 -1.16511 0.94231 -0.91351 0.91799 3.09676 0.75726 -0.89884 3.05423 -0.54305 -2.84663 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00028 -0.00037 0.00012 -0.00052 -0.00001 0.00002 -0.00000 -0.00002 -0.00017 0.00007 0.00004 -0.00009 -0.00014 0.00022 0.00027 -0.00001 -0.00007 -0.00001 0.00002 -0.00002 -0.00022 0.00072 0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00000 0.00001 0.00012 -0.00002 0.00037 -0.00005 0.00019 0.00003 -0.00003 0.00016 -0.00030 0.00011 -0.00002 0.00001 0.00007 -0.00003 0.00004 -0.00023 0.00002 -0.00000 -0.00010 0.00006 -0.00007 -0.00014 0.00022 -0.00064 -0.00012 -0.00025 -0.00000 0.00033 -0.00011 0.00017 -0.00005 -0.00001 -0.00004 -0.00001 0.00021 -0.00011 0.00020 -0.00003 0.00011 -0.00003 -0.00009 0.00017 -0.00009 0.00019 0.00003 0.00005 0.00011 0.00006 -0.00044 -0.00004 0.00009 -0.00009 0.00005 0.00016 0.00003 0.00010 0.00013 -0.00001 0.00007 0.00020 0.00022 0.00041 -0.00009 -0.00006 -0.00018 -0.00015 0.00008 -0.00010 0.00018 0.00072 0.00075 0.00081 -0.00011 -0.00019 -0.00009 0.00046 0.00049 0.00020 0.00026 0.00011 0.00016 -0.00051 -0.00025 -0.00023 -0.00008 0.00014 -0.00031 -0.00019 -0.00014 -0.00110 -0.00106 -0.00019 -0.00015 -0.00013 -0.00009 0.00060 0.00050 -0.00032 -0.00034 -0.00033 -0.00091 -0.00085 -0.00103 0.00003 -0.00007 -0.00003 0.00001 0.00038 -0.00030 -0.00005 0.00015 0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00015 -0.00010 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-3.09044 0.97399 -0.84948 -2.97384 -0.88533 1.00479 2.82591 0.73241 -1.16889 -1.10191 0.91996 1.92245 -2.15917 -0.04564 2.15592 -0.86001 0.93262 3.01251 0.77079 -1.01653 -3.12480 -0.54476 1.65304 2.32469 -1.76070 0.30563 -1.67321 -1.96975 2.33459 -1.16514 0.94227 -0.91336 0.91814 3.09696 0.75631 -0.89988 3.05305 -0.54262 -2.84622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.001171 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.871071e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 6 7 7 7 7 9 9 10 11 12 13 13 15 15 17 17 18 19 19 22 22 25 25 2 3 20 22 9 15 13 17 8 11 23 26 10 12 19 19 25 14 27 16 28 18 28 22 20 21 23 24 26 27 0.9692 0.9748 1.5909 1.9043 1.0277 1.5331 0.9633 0.9696 0.9645 0.98 1.9089 1.8943 1.0097 1.0345 1.6162 1.8663 1.5066 0.9635 1.7075 0.9641 1.0031 0.9743 1.6299 1.9059 1.0102 0.9646 0.9764 0.964 0.9773 0.9864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 8 8 8 11 11 23 4 4 10 9 7 5 5 14 4 4 16 6 6 18 17 10 10 10 11 11 20 3 3 3 18 18 23 7 12 12 26 7 1 1 1 3 7 7 7 7 7 7 9 9 9 10 11 13 13 13 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 22 22 22 23 25 25 25 26 3 20 20 22 11 23 26 23 26 26 10 12 12 19 19 14 27 27 16 28 28 18 28 28 22 11 20 21 20 21 21 18 23 24 23 24 24 22 26 27 27 25 106.2629 112.5731 111.1563 156.4418 106.8863 118.5857 120.0617 105.5233 104.7212 99.5188 107.741 108.051 106.7345 163.6171 155.5059 106.599 127.2496 124.7519 122.5204 102.5233 109.1229 105.1394 110.6079 113.0333 157.9041 99.0141 100.3379 121.0317 100.6892 123.3296 108.5626 90.3915 104.1374 122.7209 107.1709 122.5749 107.5145 155.9667 108.0656 120.1306 108.8148 153.2664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 9 9 1 13 15 9 9 1 13 4 12 20 27 28 4 12 20 27 15 25 19 25 17 15 25 19 25 1 3 4 8 1 1 3 4 8 -1 -1 -1 -1 -1 -2 -2 -2 -2 170.6679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.8317 167.9639 180.4466 169.344 169.8648 178.8899 171.0092 178.2662 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2 20 2 2 2 3 3 3 1 1 1 10 10 12 12 8 23 26 8 11 26 8 11 23 4 12 4 4 10 10 9 9 9 7 7 7 5 5 14 14 4 4 16 16 6 28 17 17 17 3 18 24 12 1 1 1 1 1 1 1 1 3 3 3 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 11 11 11 13 13 13 13 15 15 15 15 17 17 18 18 18 22 22 22 25 3 3 19 19 19 19 19 19 22 22 22 15 15 15 15 11 11 11 23 23 23 26 26 26 10 10 25 25 25 25 19 19 19 19 19 19 25 25 25 25 17 17 17 17 18 18 22 22 22 23 23 23 26 22 22 10 11 21 10 11 21 18 23 24 16 28 16 28 19 19 19 22 22 22 25 25 25 19 19 26 27 26 27 11 20 21 10 20 21 12 26 12 26 6 18 6 18 22 22 3 23 24 7 7 7 7 -91.4873 31.309 16.8915 116.3304 -110.7759 -98.5066 0.9323 133.826 71.1562 -36.6724 -158.7262 -133.754 103.9138 115.0039 -7.3283 -177.0645 55.8302 -48.6731 -170.4342 -50.7862 57.5139 161.9371 41.9979 -66.9454 -63.1691 52.6745 110.1535 -123.7089 -2.6128 123.5248 -49.2394 53.4601 172.6288 44.156 -58.2507 -179.0388 -31.2469 94.6727 133.2856 -100.7948 17.5209 -95.8555 -112.8654 133.7582 -66.756 53.9906 -52.3402 52.597 177.4314 43.3878 -51.4999 174.9946 -31.1145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264152000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.71790 3.72847 3.74989 3.75703 3.76689 3.77834 3.79728 3.80398 3.83134 4.80013 4.83816 4.84916 4.85708 4.86714 4.87781 4.88045 4.89730 5.04606 5.19197 5.20679 5.20975 5.25693 5.27298 5.30801 5.33814 5.37333 5.47906 5.49863 5.51577 5.51906 5.55286 5.55941 5.56872 5.57871 5.60063 5.67892 49.71452 49.74748 49.75664 49.76972 49.77425 49.78255 49.81061 49.81868 49.83573 1-A. 3.6493 -1.8419 -0.2784 4.0973 -18.1841 -35.2631 -42.9559 1.7963 0.3589 -4.8135 13.9502 -3.1287 -10.8215 1.7963 0.3589 -4.8135 199.7231 -9.6454 -0.7585 -15.6516 26.3705 15.7824 -14.5300 -33.5683 -10.8655 8.0748 -530.5747 -426.1895 -505.5074 86.6685 -16.5702 -59.5368 -59.2425 -4.8329 -6.4293 -367.3741 -255.2357 -187.1108 -25.8625 21.3081 49.4671 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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2.715405 3.470480 3.978593 3.192449 3.671459 3.831862 2.175904 1.707479 2.391503 4.681902 5.339371 3.657481 4.024219 4.624627 5.040653 5.419497 4.870338 4.373324 5.633440 0.986379 1.596830 0.000000 3.115461 2.407824 3.105744 2.005927 6.437390 2.170089 4.612243 5.571804 2.870416 3.324614 4.536516 2.927658 5.776414 6.183172 1.003143 1.602975 1.629922 2.201932 4.185224 3.725459 5.029454 3.593053 3.977081 4.407109 3.465325 3.905860 4.264077 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 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.11D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 1.43575701e+00 -7.24674000e-01 -1.09549323e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 -0.000682239 0.001239041 0.000000617 0.002551737 -0.002410616 0.001725126 -0.000702926 -0.001999981 -0.002386165 -0.000068965 0.002315741 -0.000520644 0.002477050 0.002952290 0.001089168 0.001788164 0.002146225 -0.002929227 0.002797749 -0.003968690 0.000139480 -0.001731614 0.002047360 -0.002113229 0.000274850 0.000114545 0.000375365 0.001351172 -0.000135342 -0.000329127 -0.000409686 0.002033359 0.002896995 -0.000049745 -0.000000707 0.002340072 -0.002040459 -0.001255764 0.001724005 0.001195629 -0.000982613 -0.003735701 -0.001427794 -0.000397615 0.001321012 0.001273980 -0.001953707 0.002009201 0.000379934 -0.001136256 0.001885266 -0.002793857 0.000165987 -0.001190609 0.000111460 0.000564480 -0.001660269 -0.000559240 0.000490134 0.000812675 -0.001165121 0.002279117 0.001277108 0.002389869 -0.001033428 0.003447670 -0.000414978 0.002974102 -0.002034257 -0.002645008 -0.001712164 -0.001753648 0.000476809 -0.002018925 -0.000567591 -0.002650593 0.000663293 -0.001307925 -0.000179517 -0.000028627 -0.000680452 0.000453343 -0.000951235 0.000165085 0.003968690 0.001713470 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.661082389503 -688.661083777310 -0.000001387808 -688.661083784260 -0.000000006949 -688.661083791607 -0.000000007348 -688.661083792305 -0.000000000697 -688.661083792305 0.000000000000 -688.661083792 6 6.864341174464e+02 -2.862730332835e+03 8.638743926083e+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) PT17512S Tue Aug 1 12:33:37 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 -0.554628 0.293752 0.340103 0.451040 0.304157 0.286011 -0.676568 0.342649 -0.547505 0.412827 0.348703 0.454776 -0.601172 0.306172 -0.756199 0.345448 -0.572267 0.357368 -0.795561 0.432496 0.351057 -0.714645 0.363686 0.335486 -0.831437 0.362216 0.537269 0.424766 1.00000 -19.32842 -19.29077 -19.28782 -19.28053 -19.28045 -19.27942 -19.27685 -19.25691 -19.25173 -1.23543 -1.18326 -1.17564 -1.17072 -1.16934 -1.16346 -1.16001 -1.14310 -1.13748 -0.73298 -0.72976 -0.70998 -0.69850 -0.69530 -0.69276 -0.68874 -0.68869 -0.66891 -0.66394 -0.60349 -0.57546 -0.57183 -0.56363 -0.55197 -0.54473 -0.53128 -0.52483 -0.51174 -0.49246 -0.48811 -0.48300 -0.47989 -0.47118 -0.47077 -0.45530 -0.44826 -0.13920 -0.10817 -0.09926 -0.09332 -0.07749 -0.05842 -0.03986 -0.03468 -0.02772 -0.02416 -0.01768 -0.01357 -0.00062 0.00853 0.01430 0.02192 0.02724 0.03163 0.03454 0.04196 0.04532 0.05123 0.06197 0.07218 0.08433 0.08758 0.09199 0.09483 0.09635 0.10242 0.10498 0.11183 0.11577 0.11787 0.11920 0.12507 0.12636 0.13468 0.13801 0.15077 0.15245 0.16048 0.16873 0.17934 0.18386 0.20447 0.21959 0.23993 0.28010 0.30121 0.30562 0.32567 0.32985 0.34275 0.35738 0.35993 0.36841 0.37413 0.38837 0.39592 0.40450 0.42287 0.42365 0.43676 0.44255 0.45169 0.45512 0.47127 0.48198 0.50487 0.52200 0.53770 0.55977 0.57996 0.76562 0.77114 0.77452 0.79249 0.80264 0.80741 0.81414 0.82964 0.83370 0.83454 0.85111 0.86440 0.86855 0.87879 0.89471 0.90087 0.91074 0.91850 0.92341 0.93190 0.94019 0.95330 0.95893 0.96960 0.98041 0.98654 1.03720 1.04980 1.09760 1.11329 1.11860 1.12928 1.13541 1.13713 1.15025 1.17043 1.18061 1.18385 1.20537 1.22280 1.24410 1.26233 1.28749 1.29305 1.31164 1.33210 1.34109 1.34506 1.36808 1.37337 1.38677 1.40487 1.41161 1.42918 1.44033 1.45119 1.45643 1.47537 1.48802 1.49865 1.52479 1.54563 1.57693 1.58982 1.60121 1.60846 1.64082 1.65217 1.66572 1.68567 1.71845 1.72670 1.76341 1.83880 1.88046 1.89550 1.89991 1.91058 1.94312 1.98175 2.00176 2.02189 2.05999 2.07630 2.11028 2.12457 2.13561 2.15561 2.17317 2.20225 2.22619 2.23762 2.24698 2.28116 2.37829 2.38648 2.39292 2.41749 2.43345 2.45144 2.46701 2.48714 2.50857 2.53819 2.58879 2.61836 2.63566 2.66032 2.67488 2.68646 2.71348 2.76733 2.91717 2.92566 2.93611 2.94404 2.94752 2.97892 2.98466 2.99215 3.00289 3.01009 3.01707 3.02564 3.05308 3.05844 3.07591 3.08900 3.13139 3.13974 3.14820 3.16608 3.17563 3.18290 3.19385 3.20300 3.20941 3.23630 3.41550 3.51947 3.53904 3.54566 3.54861 3.57261 3.59712 3.63354 3.63701 3.68129 3.69867 3.71853 3.74414 3.74950 3.76332 3.78033 3.79267 3.80384 3.82786 4.78990 4.84085 4.85350 4.86048 4.86936 4.88374 4.88952 4.91507 5.02540 5.19689 5.20155 5.21949 5.25255 5.27172 5.31263 5.33983 5.35363 5.47605 5.49362 5.50821 5.51413 5.51840 5.53995 5.55612 5.56339 5.57313 5.61126 49.71458 49.73325 49.75928 49.77155 49.78092 49.78853 49.80305 49.82130 49.82952 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 -0.589353 0.316405 0.347214 0.434681 0.312930 0.312307 -0.673299 0.344480 -0.504122 0.407584 0.348311 0.459379 -0.624590 0.309777 -0.768601 0.359158 -0.594522 0.346751 -0.786251 0.424615 0.358858 -0.706513 0.349128 0.346040 -0.892181 0.370523 0.572151 0.419140 1.00000 1.41064811e+00 -9.08764922e-01 -4.94618269e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5855 -2.3098 -1.2572 4.4466 -18.3994 -32.4426 -43.7286 0.1274 -0.3581 -2.1471 13.1241 -0.9190 -12.2051 0.1274 -0.3581 -2.1471 215.8542 -7.0346 -14.4776 -24.7492 10.4902 7.9366 -20.7289 -35.3413 -0.3384 5.8599 -461.7112 -379.0860 -502.9918 62.8965 -16.4696 -71.4543 -12.8583 11.5877 -19.8634 -349.3655 -236.4824 -193.3978 1.1956 -10.5210 50.7983 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6610838 7.948E-9 1.827E-5 4.1401693,-5.0174704,0.8773011,2.9923875,-4.0773278,-6.6718614 C01 [X(H19O9)] 0.3130501 1.4002495 -1.0008645 0.000012903 -0.000045588 0.000015921 -0.000013950 0.000010326 0.000008026 0.000003800 0.000010870 -0.000019718 0.000002727 0.000032365 0.000009976 0.000003877 0.000013003 0.000005553 0.000008814 -0.000004666 0.000009323 -0.000027328 0.000023763 0.000000228 0.000005329 -0.000006614 -0.000012856 -0.000012374 0.000000912 0.000005865 0.000038424 -0.000024781 -0.000031931 0.000015517 -0.000001397 0.000029287 0.000005938 0.000005245 0.000026574 -0.000014191 -0.000007645 0.000005255 0.000006271 -0.000010565 -0.000009068 -0.000027196 0.000012820 -0.000004896 0.000010871 -0.000002837 0.000000699 -0.000026177 0.000030647 0.000004288 0.000004366 -0.000023006 -0.000018570 0.000039300 0.000002667 -0.000020023 -0.000032449 0.000027272 -0.000016333 -0.000019433 -0.000002563 0.000016656 -0.000023351 0.000031008 -0.000013942 0.000046925 -0.000032038 0.000015690 -0.000006560 -0.000014116 0.000014290 -0.000015063 0.000000105 0.000006982 -0.000011836 -0.000014943 -0.000015113 0.000012747 0.000012919 -0.000006868 0.000012098 -0.000023164 -0.000005297 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8574,-.9591,1.9591;-1.0616,-1.4355,2.2405;-2.1161,-1.3425,1.1011;1.2349,-.1115,1.6522;3.4699,2.6118,-2.7376;.9553,-1.3614,-1.0924;-1.5867,1.2405,-1.1615;-2.085,1.8644,-1.7024;1.2167,.8584,1.3132;.3094,1.2439,1.5321;-1.6443,1.557,-.2358;1.291,.8388,.2815;2.9654,1.8022,-2.872;3.3733,1.3439,-3.6149;1.0062,-1.6046,1.9151;1.628,-2.1436,2.4174;.5974,-2.1182,-.6032;-.357,-2.1194,-.799;-1.2802,1.5288,1.5944;-1.6197,.6093,1.8389;-1.6469,2.1673,2.2176;-2.1612,-1.5051,-.7957;-2.152,-.5822,-1.1144;-2.8673,-1.9662,-1.2626;1.1599,.6888,-1.2118;.2652,.9863,-1.469;1.8199,1.1102,-1.8116;.9218,-1.9782,.9879; Gaussian 16 GINC-BELVIS9 LAMSABHI Optimization basicity/ CONF23 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:-1.8574,-.9591,1.9591;-1.0616,-1.4355,2.2405;-2.1161,-1.3425,1.1011;1.2349,-.1115,1.6522;3.4699,2.6118,-2.7376;.9553,-1.3614,-1.0924;-1.5867,1.2405,-1.1615;-2.085,1.8644,-1.7024;1.2167,.8584,1.3132;.3094,1.2439,1.532;-1.6443,1.557,-.2358;1.291,.8388,.2815;2.9654,1.8022,-2.872;3.3733,1.3439,-3.6149;1.0062,-1.6046,1.9151;1.628,-2.1436,2.4174;.5974,-2.1182,-.6032;-.357,-2.1194,-.799;-1.2802,1.5288,1.5944;-1.6197,.6093,1.8389;-1.6469,2.1673,2.2176;-2.1612,-1.5051,-.7957;-2.152,-.5822,-1.1144;-2.8673,-1.9662,-1.2626;1.1599,.6888,-1.2118;.2652,.9863,-1.469;1.8199,1.1102,-1.8116;.9218,-1.9782,.9879; Optimization basicity/ CONF23 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/CONF23/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 4 5 6 7 7 7 7 9 9 10 11 12 13 13 15 15 17 17 18 19 19 22 22 25 25 2 3 20 22 9 15 13 17 8 11 23 26 10 12 19 19 25 14 27 16 28 18 28 22 20 21 23 24 26 27 0.9692 0.9748 1.5909 1.9043 1.0277 1.5331 0.9633 0.9696 0.9645 0.98 1.9089 1.8943 1.0097 1.0345 1.6162 1.8663 1.5066 0.9635 1.7075 0.9641 1.0031 0.9743 1.6299 1.9059 1.0102 0.9646 0.9764 0.964 0.9773 0.9864 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 3 1 8 8 8 11 11 23 4 4 10 9 7 5 5 14 4 4 16 6 6 18 17 10 10 10 11 11 20 3 3 3 18 18 23 7 12 12 26 7 1 1 1 3 7 7 7 7 7 7 9 9 9 10 11 13 13 13 15 15 15 17 17 17 18 19 19 19 19 19 19 22 22 22 22 22 22 23 25 25 25 26 3 20 20 22 11 23 26 23 26 26 10 12 12 19 19 14 27 27 16 28 28 18 28 28 22 11 20 21 20 21 21 18 23 24 23 24 24 22 26 27 27 25 106.2629 112.5731 111.1563 156.4418 106.8863 118.5857 120.0617 105.5233 104.7212 99.5188 107.741 108.051 106.7345 163.6171 155.5059 106.599 127.2496 124.7519 122.5204 102.5233 109.1229 105.1394 110.6079 113.0333 157.9041 99.0141 100.3379 121.0317 100.6892 123.3296 108.5626 90.3915 104.1374 122.7209 107.1709 122.5749 107.5145 155.9667 108.0656 120.1306 108.8148 153.2664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 9 1 13 15 9 9 1 13 15 4 12 20 27 28 4 12 20 27 28 15 25 19 25 17 15 25 19 25 17 1 3 4 8 1 1 3 4 8 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.6679 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.8317 167.9639 180.4466 169.344 169.8648 178.8899 171.0092 178.2662 164.988 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 20 2 2 2 3 3 3 1 1 1 10 10 12 12 8 23 26 8 11 26 8 11 23 4 12 4 4 10 10 9 9 9 7 7 7 5 5 14 14 4 4 16 16 6 28 17 17 17 3 18 24 12 27 1 1 1 1 1 1 1 1 3 3 3 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 11 11 11 13 13 13 13 15 15 15 15 17 17 18 18 18 22 22 22 25 25 3 3 19 19 19 19 19 19 22 22 22 15 15 15 15 11 11 11 23 23 23 26 26 26 10 10 25 25 25 25 19 19 19 19 19 19 25 25 25 25 17 17 17 17 18 18 22 22 22 23 23 23 26 26 22 22 10 11 21 10 11 21 18 23 24 16 28 16 28 19 19 19 22 22 22 25 25 25 19 19 26 27 26 27 11 20 21 10 20 21 12 26 12 26 6 18 6 18 22 22 3 23 24 7 7 7 7 7 -91.4873 31.309 16.8915 116.3304 -110.7759 -98.5066 0.9323 133.826 71.1562 -36.6724 -158.7262 -133.754 103.9138 115.0039 -7.3283 -177.0645 55.8302 -48.6731 -170.4342 -50.7862 57.5139 161.9371 41.9979 -66.9454 -63.1691 52.6745 110.1535 -123.7089 -2.6128 123.5248 -49.2394 53.4601 172.6288 44.156 -58.2507 -179.0388 -31.2469 94.6727 133.2856 -100.7948 17.5209 -95.8555 -112.8654 133.7582 -66.756 53.9906 -52.3402 52.597 177.4314 43.3878 -51.4999 174.9946 -31.1145 -163.1002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00055 0.00061 0.00071 0.00072 0.00090 0.00101 0.00166 0.00312 0.00382 0.00424 0.00540 0.00597 0.00627 0.00681 0.00762 0.00780 0.00840 0.00868 0.00924 0.00962 0.01023 0.01099 0.01181 0.01209 0.01248 0.01351 0.01435 0.01462 0.01548 0.01611 0.01736 0.01854 0.02039 0.02123 0.02201 0.02284 0.02405 0.02606 0.02828 0.03004 0.03363 0.03490 0.03567 0.03804 0.04045 0.04600 0.04901 0.05911 0.06107 0.06210 0.06303 0.06692 0.07064 0.07280 0.07912 0.09863 0.10351 0.11937 0.31577 0.34722 0.36868 0.37299 0.39605 0.43846 0.45817 0.46007 0.47520 0.47912 0.48971 0.50372 0.50530 0.53130 0.53200 0.53320 0.53375 0.53429 0.53901 Angle between quadratic step and forces= 74.06 degrees. 1 2 3 0.00116423 0.00000301 0.00000000 0.00000296 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1.83159 1.84209 3.00631 3.59854 1.94205 2.89719 1.82038 1.83230 1.82260 1.85185 3.60735 3.57978 1.90811 1.95501 3.05419 3.52684 2.84698 1.82071 3.22667 1.82195 1.89567 1.84111 3.08011 3.60168 1.90899 1.82281 1.84513 1.82170 1.84684 1.86399 1.85464 1.96477 1.94004 2.73043 1.86552 2.06971 2.09547 1.84173 1.82773 1.73693 1.88044 1.88585 1.86287 2.85566 2.71409 1.86050 2.22092 2.17733 2.13838 1.78937 1.90455 1.83503 1.93047 1.97280 2.75595 1.72812 1.75123 2.11240 1.75736 2.15251 1.89477 1.57763 1.81754 2.14188 1.87048 2.13934 1.87648 2.72213 1.88610 2.09667 1.89918 2.67500 2.97872 2.96412 2.93152 3.14939 2.95561 2.96470 3.12222 2.98467 3.11133 2.87958 -1.59675 0.54644 0.29481 2.03035 -1.93340 -1.71926 0.01627 2.33570 1.24191 -0.64005 -2.77030 -2.33445 1.81364 2.00720 -0.12790 -3.09036 0.97442 -0.84951 -2.97464 -0.88639 1.00381 2.82633 0.73300 -1.16842 -1.10251 0.91934 1.92254 -2.15913 -0.04560 2.15591 -0.85939 0.93305 3.01294 0.77067 -1.01667 -3.12482 -0.54536 1.65235 2.32627 -1.75920 0.30580 -1.67299 -1.96987 2.33452 -1.16511 0.94231 -0.91351 0.91799 3.09676 0.75726 -0.89884 3.05423 -0.54305 -2.84663 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00009 0.00081 -0.00230 0.00002 0.00001 0.00003 0.00001 -0.00002 0.00006 0.00013 -0.00047 -0.00018 -0.00018 0.00056 -0.00089 0.00066 0.00003 -0.00033 0.00002 -0.00002 -0.00009 0.00020 0.00170 -0.00006 0.00004 -0.00006 -0.00000 0.00003 0.00005 0.00008 -0.00006 -0.00046 0.00188 0.00026 0.00030 0.00020 0.00076 -0.00028 -0.00122 -0.00021 -0.00006 -0.00036 0.00012 0.00001 0.00004 -0.00006 -0.00003 -0.00055 0.00045 -0.00015 0.00023 -0.00020 0.00119 -0.00315 0.00033 0.00055 0.00030 -0.00071 -0.00018 -0.00031 0.00020 -0.00048 -0.00113 -0.00064 0.00159 0.00019 0.00118 0.00062 -0.00009 0.00002 0.00020 -0.00012 -0.00044 -0.00036 0.00027 0.00022 -0.00009 -0.00020 0.00043 -0.00023 -0.00044 -0.00303 -0.00333 0.00129 0.00163 0.00089 0.00148 0.00182 0.00109 0.00337 0.00402 0.00500 -0.00049 -0.00034 0.00004 0.00020 -0.00096 -0.00191 -0.00073 0.00312 0.00424 0.00372 -0.00122 -0.00147 -0.00179 0.00006 -0.00029 -0.00074 -0.00018 -0.00021 0.00034 0.00002 -0.00053 -0.00033 0.00111 0.00061 0.00177 -0.00470 -0.00370 -0.00500 -0.00400 -0.00136 -0.00210 -0.00076 -0.00150 0.00022 0.00080 0.00061 0.00011 0.00105 -0.00432 -0.00420 -0.00589 0.00137 0.00100 -0.00007 0.00009 0.00081 -0.00230 0.00002 0.00001 0.00003 0.00001 -0.00002 0.00006 0.00013 -0.00047 -0.00018 -0.00018 0.00056 -0.00089 0.00066 0.00003 -0.00033 0.00002 -0.00002 -0.00009 0.00020 0.00170 -0.00006 0.00004 -0.00007 -0.00000 0.00003 0.00005 0.00008 -0.00006 -0.00046 0.00188 0.00026 0.00030 0.00020 0.00075 -0.00028 -0.00122 -0.00021 -0.00006 -0.00036 0.00012 0.00001 0.00004 -0.00006 -0.00003 -0.00055 0.00045 -0.00015 0.00023 -0.00020 0.00119 -0.00315 0.00033 0.00055 0.00030 -0.00071 -0.00018 -0.00031 0.00020 -0.00049 -0.00113 -0.00064 0.00159 0.00019 0.00118 0.00062 -0.00009 0.00002 0.00020 -0.00012 -0.00044 -0.00036 0.00027 0.00022 -0.00009 -0.00020 0.00043 -0.00023 -0.00044 -0.00303 -0.00333 0.00128 0.00162 0.00089 0.00148 0.00182 0.00109 0.00337 0.00402 0.00500 -0.00049 -0.00034 0.00004 0.00020 -0.00096 -0.00191 -0.00073 0.00312 0.00424 0.00372 -0.00122 -0.00147 -0.00179 0.00006 -0.00029 -0.00074 -0.00018 -0.00021 0.00034 0.00002 -0.00053 -0.00033 0.00111 0.00061 0.00177 -0.00470 -0.00370 -0.00500 -0.00400 -0.00136 -0.00210 -0.00076 -0.00150 0.00022 0.00080 0.00061 0.00010 0.00105 -0.00432 -0.00420 -0.00589 0.00137 0.00101 1.83152 1.84218 3.00711 3.59624 1.94207 2.89720 1.82040 1.83231 1.82258 1.85191 3.60748 3.57930 1.90793 1.95483 3.05474 3.52595 2.84764 1.82074 3.22634 1.82197 1.89565 1.84102 3.08031 3.60338 1.90893 1.82285 1.84506 1.82170 1.84687 1.86403 1.85471 1.96471 1.93958 2.73230 1.86578 2.07001 2.09567 1.84248 1.82745 1.73571 1.88023 1.88579 1.86251 2.85578 2.71410 1.86055 2.22087 2.17730 2.13784 1.78982 1.90441 1.83526 1.93027 1.97399 2.75280 1.72845 1.75177 2.11270 1.75665 2.15233 1.89446 1.57783 1.81705 2.14075 1.86984 2.14093 1.87667 2.72331 1.88672 2.09658 1.89920 2.67521 2.97860 2.96368 2.93117 3.14966 2.95583 2.96461 3.12202 2.98510 3.11110 2.87914 -1.59979 0.54311 0.29610 2.03197 -1.93252 -1.71778 0.01809 2.33679 1.24528 -0.63603 -2.76530 -2.33494 1.81330 2.00724 -0.12771 -3.09131 0.97251 -0.85024 -2.97152 -0.88215 1.00752 2.82511 0.73153 -1.17021 -1.10245 0.91905 1.92181 -2.15931 -0.04581 2.15626 -0.85936 0.93253 3.01261 0.77178 -1.01605 -3.12305 -0.55006 1.64865 2.32127 -1.76320 0.30444 -1.67509 -1.97064 2.33302 -1.16489 0.94311 -0.91290 0.91809 3.09781 0.75294 -0.90304 3.04834 -0.54168 -2.84563 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.005330 0.001166 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.821138e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 623.7877463914 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) -0.0270074030 0.000000 0.969237 0.000000 0.974791 1.555253 0.000000 3.221008 2.715304 3.612197 0.000000 7.949241 7.854704 7.846949 5.628686 0.000000 4.169554 3.896382 3.774258 3.028706 4.981519 0.000000 3.827523 4.360086 3.474428 4.207879 5.471112 3.638184 0.000000 4.629352 5.242459 4.259700 5.116624 5.699761 4.474575 0.964477 0.000000 3.629148 3.363434 3.999550 1.027690 4.955786 3.283675 3.758814 4.583336 0.000000 3.119430 3.092061 3.571901 1.645629 5.485372 3.753963 3.294005 4.071888 1.009727 0.000000 3.345723 3.927667 3.227543 3.825998 5.790164 4.001045 0.979956 1.561924 3.327521 2.653388 0.000000 3.994940 3.813813 4.127726 1.668928 4.123792 2.615559 3.244132 4.047853 1.034545 1.640547 3.065787 0.000000 7.363721 7.268946 7.176076 5.208250 0.963302 4.149187 4.895163 5.184472 4.632984 5.173162 5.315887 3.698147 0.000000 7.983324 7.853584 7.719441 5.867985 1.544835 4.419026 5.534511 5.807050 5.401131 5.990653 6.053032 4.446640 0.963478 0.000000 2.935845 2.100145 3.237287 1.533127 6.744931 3.017677 4.927765 5.888628 2.544195 2.957357 4.652622 2.952951 6.193582 6.698970 0.000000 3.709661 2.786945 4.048803 2.206656 7.251202 3.658286 5.881770 6.842816 3.225023 3.741346 5.607317 3.683857 6.733200 7.183085 0.964135 0.000000 3.733048 3.362368 3.296872 3.085473 5.931194 0.969610 4.045115 4.925972 3.593950 3.993260 4.320548 3.163531 5.111192 5.362949 2.602450 3.191733 0.000000 3.347432 3.194248 2.703401 3.546014 6.386450 1.543627 3.596202 4.435461 3.975594 4.146075 3.935752 3.554515 5.542059 5.817037 3.080538 3.779741 0.974274 0.000000 2.579889 3.041760 3.030957 3.003315 6.519403 4.535393 2.787849 3.410183 2.600578 1.616206 1.866321 2.968324 6.168393 6.987564 3.892152 4.756256 4.653607 4.459891 0.000000 1.590869 2.157327 2.144869 2.950153 7.131488 4.371146 3.066224 3.785813 2.895459 2.053922 2.281018 3.309150 6.681240 7.430560 3.435542 4.296678 4.280095 3.999903 1.010195 0.000000 3.144062 3.650041 3.712875 3.717164 7.136751 5.493536 3.504411 3.956029 3.275837 2.269339 2.528218 3.760910 6.878295 7.739392 4.621406 5.417440 5.599950 5.398119 0.964591 1.603535 0.000000 2.824808 3.229937 1.904265 4.412179 7.240688 3.133869 2.828772 3.490165 4.630675 4.367955 3.155401 4.309459 6.444414 6.833295 4.170201 5.008990 2.832455 1.905927 3.961450 3.421220 4.778117 0.000000 3.110566 3.629416 2.342617 4.398495 6.666435 3.203609 1.908926 2.517154 4.395050 4.049324 2.367616 3.977678 5.912872 6.363215 4.494161 5.403760 3.190617 2.384261 3.543172 3.228763 4.349361 0.976401 0.000000 3.523290 3.976658 2.557366 5.363203 7.955739 3.873960 3.454470 3.934360 5.593934 5.310982 3.868172 5.248237 7.128254 7.445482 5.023211 5.812244 3.530216 2.557400 4.785018 4.220038 5.539544 0.964005 1.564992 0.000000 4.677043 4.622378 4.495293 2.974723 3.370736 2.063792 2.801881 3.486029 2.531338 2.925807 3.093493 1.506557 2.693654 3.332088 3.880784 4.627415 2.926757 3.218257 3.812468 4.127897 4.671742 4.001920 3.548715 4.823904 0.000000 4.476803 4.624456 4.206995 3.447796 3.810733 2.475817 1.894336 2.519756 2.943108 3.012364 2.343562 2.034213 3.150467 3.793825 4.325879 5.172761 3.240027 3.237478 3.473738 3.825803 4.317585 3.542195 2.903191 4.309583 0.977307 0.000000 5.658911 5.586015 5.476443 3.719307 2.415494 2.715405 3.470480 3.978593 3.192449 3.671459 3.831862 2.175904 1.707479 2.391503 4.681902 5.339371 3.657481 4.024219 4.624627 5.040653 5.419497 4.870338 4.373324 5.633440 0.986379 1.596830 0.000000 3.115461 2.407824 3.105744 2.005927 6.437390 2.170089 4.612243 5.571804 2.870416 3.324614 4.536516 2.927658 5.776414 6.183172 1.003143 1.602975 1.629922 2.201932 4.185224 3.725459 5.029454 3.593053 3.977081 4.407109 3.465325 3.905860 4.264077 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:-2.8614,-.0089,-.2542;-2.71,.9435,-.1578;-2.6454,-.4083,.6085;-.2857,1.7351,-1.0902;5.0737,.0543,-.7242;.7561,.8761,1.6208;.1884,-2.3115,-.0385;.4571,-3.234,-.1227;.3126,1.0936,-1.6255;-.2657,.3322,-1.9502;-.3058,-2.0835,-.8534;1.0061,.6847,-.9757;4.4962,.012,.0457;5.0475,.1973,.8138;-1.2119,2.413,-.0737;-1.3403,3.3681,-.0459;-.0978,1.2033,1.9432;-.6027,.4048,2.1815;-1.2353,-.9591,-2.0173;-1.9887,-.6514,-1.4189;-1.6103,-1.2564,-2.8549;-1.5417,-1.2334,1.9227;-.9574,-1.8223,1.4078;-1.8995,-1.7479,2.6552;1.8031,-.0252,.0876;1.4982,-.9529,.1262;2.7889,-.0154,.0567;-.8335,2.1066,.8034; 0.8870179 0.5315587 0.5091774 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.11D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661083792307 -688.661083792 1 6.864341204425e+02 -2.862730360005e+03 8.638744167816e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.54D+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= 1.46D+00 2.13D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.03D-02 1.32D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.47D-05 6.00D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.19D-08 2.58D-05. 49 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 2.30D-11 3.81D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 1.42D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.546 -1.496 75.131 0.285 0.045 73.127 88.502 -1.893 89.408 0.045 -0.112 88.481 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8163.700S Tue Aug 1 12:50:44 2023 -19.32842 -19.29077 -19.28782 -19.28053 -19.28045 -19.27942 -19.27685 -19.25691 -19.25173 -1.23543 -1.18326 -1.17564 -1.17072 -1.16934 -1.16346 -1.16001 -1.14310 -1.13748 -0.73298 -0.72976 -0.70998 -0.69850 -0.69530 -0.69276 -0.68874 -0.68869 -0.66891 -0.66394 -0.60349 -0.57546 -0.57183 -0.56363 -0.55197 -0.54473 -0.53128 -0.52483 -0.51174 -0.49246 -0.48811 -0.48300 -0.47989 -0.47118 -0.47077 -0.45530 -0.44826 -0.13920 -0.10817 -0.09926 -0.09332 -0.07749 -0.05842 -0.03986 -0.03468 -0.02772 -0.02416 -0.01768 -0.01357 -0.00062 0.00853 0.01430 0.02192 0.02724 0.03163 0.03454 0.04196 0.04532 0.05123 0.06197 0.07218 0.08433 0.08758 0.09199 0.09483 0.09635 0.10242 0.10498 0.11183 0.11577 0.11787 0.11920 0.12507 0.12636 0.13468 0.13801 0.15077 0.15245 0.16048 0.16873 0.17934 0.18386 0.20447 0.21959 0.23993 0.28010 0.30121 0.30562 0.32567 0.32985 0.34275 0.35738 0.35993 0.36841 0.37413 0.38837 0.39592 0.40450 0.42287 0.42365 0.43676 0.44255 0.45169 0.45512 0.47127 0.48198 0.50487 0.52200 0.53770 0.55977 0.57996 0.76562 0.77114 0.77452 0.79249 0.80264 0.80741 0.81414 0.82964 0.83370 0.83454 0.85111 0.86440 0.86855 0.87879 0.89471 0.90087 0.91074 0.91850 0.92341 0.93190 0.94019 0.95330 0.95893 0.96960 0.98041 0.98654 1.03720 1.04980 1.09760 1.11329 1.11860 1.12928 1.13541 1.13713 1.15025 1.17043 1.18061 1.18385 1.20537 1.22280 1.24410 1.26233 1.28749 1.29305 1.31164 1.33210 1.34109 1.34506 1.36808 1.37337 1.38677 1.40487 1.41161 1.42918 1.44033 1.45119 1.45643 1.47537 1.48802 1.49865 1.52479 1.54563 1.57693 1.58982 1.60121 1.60846 1.64082 1.65217 1.66572 1.68567 1.71845 1.72670 1.76341 1.83880 1.88046 1.89550 1.89991 1.91058 1.94312 1.98175 2.00176 2.02189 2.05999 2.07630 2.11028 2.12457 2.13561 2.15561 2.17317 2.20225 2.22619 2.23762 2.24698 2.28116 2.37829 2.38648 2.39292 2.41749 2.43345 2.45144 2.46701 2.48714 2.50857 2.53819 2.58879 2.61836 2.63566 2.66032 2.67488 2.68646 2.71348 2.76733 2.91717 2.92566 2.93611 2.94404 2.94752 2.97892 2.98466 2.99215 3.00289 3.01009 3.01707 3.02564 3.05308 3.05844 3.07591 3.08900 3.13139 3.13974 3.14820 3.16608 3.17563 3.18290 3.19385 3.20300 3.20941 3.23630 3.41550 3.51947 3.53904 3.54566 3.54861 3.57261 3.59712 3.63354 3.63701 3.68129 3.69867 3.71853 3.74414 3.74950 3.76332 3.78033 3.79267 3.80384 3.82786 4.78990 4.84085 4.85350 4.86048 4.86936 4.88374 4.88952 4.91507 5.02540 5.19689 5.20155 5.21949 5.25255 5.27172 5.31263 5.33983 5.35363 5.47605 5.49362 5.50821 5.51413 5.51840 5.53995 5.55612 5.56339 5.57313 5.61126 49.71458 49.73325 49.75928 49.77155 49.78092 49.78853 49.80305 49.82130 49.82952 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 -0.589353 0.316405 0.347214 0.434681 0.312930 0.312307 -0.673299 0.344480 -0.504122 0.407584 0.348311 0.459379 -0.624590 0.309777 -0.768601 0.359158 -0.594522 0.346751 -0.786251 0.424615 0.358858 -0.706513 0.349128 0.346039 -0.892181 0.370523 0.572151 0.419140 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 0.074266 0.019492 0.797522 -0.001883 0.009697 0.064536 -0.002777 -0.011346 0.050493 1.00000 1.41064794e+00 -9.08765341e-01 -4.94617946e-01 7.85461832e+01 -1.49610118e+00 7.51306249e+01 2.85232564e-01 4.52784702e-02 7.31266292e+01 -4.5239 -0.0006 0.0011 0.0014 2.7746 4.4612 34.1686 41.5391 71.3451 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 34.1600 41.5343 71.3450 80.9866 83.4712 95.1703 96.3050 105.0356 124.1714 134.6329 140.4814 172.1703 179.0231 186.3279 211.9847 220.8626 225.0143 247.3030 275.1200 299.5112 317.3408 320.6196 334.2853 351.4499 364.7550 384.4891 406.5635 425.1228 457.0463 496.5352 514.3373 531.8019 571.6168 582.2654 590.5069 598.7781 652.7852 665.6985 696.0992 746.8852 775.9133 824.3800 847.6075 893.8289 952.1112 1019.5699 1112.1797 1161.0668 1411.0145 1609.6151 1627.5264 1632.7445 1639.0972 1645.9240 1657.4779 1681.4679 1705.9149 1777.1049 1798.8463 2518.8998 2698.0391 2945.1765 3069.1023 3117.1005 3414.8378 3529.5320 3573.9328 3617.2582 3622.5816 3658.6476 3748.8883 3758.9512 3813.0598 3844.2432 3850.8166 3851.2260 3859.7596 3907.8244 4.7259 5.2431 5.9451 6.2055 4.6914 1.1398 4.5152 5.9886 6.5525 4.5928 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-0.000011808 -0.000014952 -0.000015111 0.000012742 0.000012913 -0.000006860 0.000012105 -0.000023165 -0.000005263 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8574,-.9591,1.9591;-1.0616,-1.4355,2.2405;-2.1161,-1.3425,1.1011;1.2349,-.1115,1.6522;3.4699,2.6118,-2.7376;.9553,-1.3614,-1.0924;-1.5867,1.2405,-1.1615;-2.085,1.8644,-1.7024;1.2167,.8584,1.3132;.3094,1.2439,1.5321;-1.6443,1.557,-.2358;1.291,.8388,.2815;2.9654,1.8022,-2.872;3.3733,1.3439,-3.6149;1.0062,-1.6046,1.9151;1.628,-2.1436,2.4174;.5974,-2.1182,-.6032;-.357,-2.1194,-.799;-1.2802,1.5288,1.5944;-1.6197,.6093,1.8389;-1.6469,2.1673,2.2176;-2.1612,-1.5051,-.7957;-2.152,-.5822,-1.1144;-2.8673,-1.9662,-1.2626;1.1599,.6888,-1.2118;.2652,.9863,-1.469;1.8199,1.1102,-1.8116;.9218,-1.9782,.9879; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8574,-.9591,1.9591;-1.0616,-1.4355,2.2405;-2.1161,-1.3425,1.1011;1.2349,-.1115,1.6522;3.4699,2.6118,-2.7376;.9553,-1.3614,-1.0924;-1.5867,1.2405,-1.1615;-2.085,1.8644,-1.7024;1.2167,.8584,1.3132;.3094,1.2439,1.532;-1.6443,1.557,-.2358;1.291,.8388,.2815;2.9654,1.8022,-2.872;3.3733,1.3439,-3.6149;1.0062,-1.6046,1.9151;1.628,-2.1436,2.4174;.5974,-2.1182,-.6032;-.357,-2.1194,-.799;-1.2802,1.5288,1.5944;-1.6197,.6093,1.8389;-1.6469,2.1673,2.2176;-2.1612,-1.5051,-.7957;-2.152,-.5822,-1.1144;-2.8673,-1.9662,-1.2626;1.1599,.6888,-1.2118;.2652,.9863,-1.469;1.8199,1.1102,-1.8116;.9218,-1.9782,.9879; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF23 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 45 623.7877463914 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) -0.0270074030 0.000000 0.969237 0.000000 0.974791 1.555253 0.000000 3.221008 2.715304 3.612197 0.000000 7.949241 7.854704 7.846949 5.628686 0.000000 4.169554 3.896382 3.774258 3.028706 4.981519 0.000000 3.827523 4.360086 3.474428 4.207879 5.471112 3.638184 0.000000 4.629352 5.242459 4.259700 5.116624 5.699761 4.474575 0.964477 0.000000 3.629148 3.363434 3.999550 1.027690 4.955786 3.283675 3.758814 4.583336 0.000000 3.119430 3.092061 3.571901 1.645629 5.485372 3.753963 3.294005 4.071888 1.009727 0.000000 3.345723 3.927667 3.227543 3.825998 5.790164 4.001045 0.979956 1.561924 3.327521 2.653388 0.000000 3.994940 3.813813 4.127726 1.668928 4.123792 2.615559 3.244132 4.047853 1.034545 1.640547 3.065787 0.000000 7.363721 7.268946 7.176076 5.208250 0.963302 4.149187 4.895163 5.184472 4.632984 5.173162 5.315887 3.698147 0.000000 7.983324 7.853584 7.719441 5.867985 1.544835 4.419026 5.534511 5.807050 5.401131 5.990653 6.053032 4.446640 0.963478 0.000000 2.935845 2.100145 3.237287 1.533127 6.744931 3.017677 4.927765 5.888628 2.544195 2.957357 4.652622 2.952951 6.193582 6.698970 0.000000 3.709661 2.786945 4.048803 2.206656 7.251202 3.658286 5.881770 6.842816 3.225023 3.741346 5.607317 3.683857 6.733200 7.183085 0.964135 0.000000 3.733048 3.362368 3.296872 3.085473 5.931194 0.969610 4.045115 4.925972 3.593950 3.993260 4.320548 3.163531 5.111192 5.362949 2.602450 3.191733 0.000000 3.347432 3.194248 2.703401 3.546014 6.386450 1.543627 3.596202 4.435461 3.975594 4.146075 3.935752 3.554515 5.542059 5.817037 3.080538 3.779741 0.974274 0.000000 2.579889 3.041760 3.030957 3.003315 6.519403 4.535393 2.787849 3.410183 2.600578 1.616206 1.866321 2.968324 6.168393 6.987564 3.892152 4.756256 4.653607 4.459891 0.000000 1.590869 2.157327 2.144869 2.950153 7.131488 4.371146 3.066224 3.785813 2.895459 2.053922 2.281018 3.309150 6.681240 7.430560 3.435542 4.296678 4.280095 3.999903 1.010195 0.000000 3.144062 3.650041 3.712875 3.717164 7.136751 5.493536 3.504411 3.956029 3.275837 2.269339 2.528218 3.760910 6.878295 7.739392 4.621406 5.417440 5.599950 5.398119 0.964591 1.603535 0.000000 2.824808 3.229937 1.904265 4.412179 7.240688 3.133869 2.828772 3.490165 4.630675 4.367955 3.155401 4.309459 6.444414 6.833295 4.170201 5.008990 2.832455 1.905927 3.961450 3.421220 4.778117 0.000000 3.110566 3.629416 2.342617 4.398495 6.666435 3.203609 1.908926 2.517154 4.395050 4.049324 2.367616 3.977678 5.912872 6.363215 4.494161 5.403760 3.190617 2.384261 3.543172 3.228763 4.349361 0.976401 0.000000 3.523290 3.976658 2.557366 5.363203 7.955739 3.873960 3.454470 3.934360 5.593934 5.310982 3.868172 5.248237 7.128254 7.445482 5.023211 5.812244 3.530216 2.557400 4.785018 4.220038 5.539544 0.964005 1.564992 0.000000 4.677043 4.622378 4.495293 2.974723 3.370736 2.063792 2.801881 3.486029 2.531338 2.925807 3.093493 1.506557 2.693654 3.332088 3.880784 4.627415 2.926757 3.218257 3.812468 4.127897 4.671742 4.001920 3.548715 4.823904 0.000000 4.476803 4.624456 4.206995 3.447796 3.810733 2.475817 1.894336 2.519756 2.943108 3.012364 2.343562 2.034213 3.150467 3.793825 4.325879 5.172761 3.240027 3.237478 3.473738 3.825803 4.317585 3.542195 2.903191 4.309583 0.977307 0.000000 5.658911 5.586015 5.476443 3.719307 2.415494 2.715405 3.470480 3.978593 3.192449 3.671459 3.831862 2.175904 1.707479 2.391503 4.681902 5.339371 3.657481 4.024219 4.624627 5.040653 5.419497 4.870338 4.373324 5.633440 0.986379 1.596830 0.000000 3.115461 2.407824 3.105744 2.005927 6.437390 2.170089 4.612243 5.571804 2.870416 3.324614 4.536516 2.927658 5.776414 6.183172 1.003143 1.602975 1.629922 2.201932 4.185224 3.725459 5.029454 3.593053 3.977081 4.407109 3.465325 3.905860 4.264077 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:-2.8614,-.0089,-.2542;-2.71,.9435,-.1578;-2.6454,-.4083,.6085;-.2857,1.7351,-1.0902;5.0737,.0543,-.7242;.7561,.8761,1.6208;.1884,-2.3115,-.0385;.4571,-3.234,-.1227;.3126,1.0936,-1.6255;-.2657,.3322,-1.9502;-.3058,-2.0835,-.8534;1.0061,.6847,-.9757;4.4962,.012,.0457;5.0475,.1973,.8138;-1.2119,2.413,-.0737;-1.3403,3.3681,-.0459;-.0978,1.2033,1.9432;-.6027,.4048,2.1815;-1.2353,-.9591,-2.0173;-1.9887,-.6514,-1.4189;-1.6103,-1.2564,-2.8549;-1.5417,-1.2334,1.9227;-.9574,-1.8223,1.4078;-1.8995,-1.7479,2.6552;1.8031,-.0252,.0876;1.4982,-.9529,.1262;2.7889,-.0154,.0567;-.8335,2.1066,.8034; 0.8870179 0.5315587 0.5091774 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.11D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661083792288 -688.661083792 1 6.864341168041e+02 -2.862730357531e+03 8.638744179458e+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. PT94.500S Tue Aug 1 12:50:56 2023 -19.32842 -19.29077 -19.28782 -19.28053 -19.28045 -19.27942 -19.27685 -19.25691 -19.25173 -1.23543 -1.18326 -1.17564 -1.17072 -1.16934 -1.16346 -1.16001 -1.14310 -1.13748 -0.73298 -0.72976 -0.70998 -0.69850 -0.69530 -0.69276 -0.68874 -0.68869 -0.66891 -0.66394 -0.60349 -0.57546 -0.57183 -0.56363 -0.55197 -0.54473 -0.53128 -0.52483 -0.51174 -0.49246 -0.48811 -0.48300 -0.47989 -0.47118 -0.47077 -0.45530 -0.44826 -0.13920 -0.10817 -0.09926 -0.09332 -0.07749 -0.05842 -0.03986 -0.03468 -0.02772 -0.02416 -0.01768 -0.01357 -0.00062 0.00853 0.01430 0.02192 0.02724 0.03163 0.03454 0.04196 0.04532 0.05123 0.06197 0.07218 0.08433 0.08758 0.09199 0.09483 0.09635 0.10242 0.10498 0.11183 0.11577 0.11787 0.11920 0.12507 0.12636 0.13468 0.13801 0.15077 0.15245 0.16048 0.16873 0.17934 0.18386 0.20447 0.21959 0.23993 0.28010 0.30121 0.30562 0.32567 0.32985 0.34275 0.35738 0.35993 0.36841 0.37413 0.38837 0.39592 0.40450 0.42287 0.42365 0.43676 0.44255 0.45169 0.45512 0.47127 0.48198 0.50487 0.52200 0.53770 0.55977 0.57996 0.76562 0.77114 0.77452 0.79249 0.80264 0.80741 0.81414 0.82965 0.83370 0.83454 0.85111 0.86440 0.86855 0.87879 0.89471 0.90087 0.91074 0.91850 0.92341 0.93190 0.94019 0.95330 0.95893 0.96960 0.98041 0.98654 1.03720 1.04980 1.09760 1.11329 1.11860 1.12928 1.13541 1.13713 1.15025 1.17043 1.18061 1.18385 1.20537 1.22280 1.24410 1.26233 1.28749 1.29305 1.31164 1.33210 1.34109 1.34506 1.36808 1.37337 1.38677 1.40487 1.41161 1.42918 1.44033 1.45119 1.45643 1.47537 1.48802 1.49865 1.52479 1.54563 1.57693 1.58982 1.60121 1.60846 1.64082 1.65217 1.66572 1.68567 1.71845 1.72670 1.76341 1.83880 1.88046 1.89550 1.89991 1.91058 1.94312 1.98175 2.00176 2.02189 2.05999 2.07630 2.11028 2.12457 2.13561 2.15561 2.17317 2.20225 2.22619 2.23762 2.24698 2.28116 2.37829 2.38648 2.39292 2.41749 2.43345 2.45144 2.46701 2.48714 2.50857 2.53819 2.58879 2.61836 2.63566 2.66032 2.67488 2.68646 2.71348 2.76733 2.91717 2.92566 2.93611 2.94404 2.94752 2.97892 2.98466 2.99215 3.00289 3.01009 3.01707 3.02564 3.05308 3.05844 3.07591 3.08900 3.13139 3.13974 3.14820 3.16608 3.17563 3.18290 3.19385 3.20300 3.20941 3.23630 3.41550 3.51947 3.53904 3.54566 3.54861 3.57261 3.59712 3.63354 3.63701 3.68129 3.69867 3.71853 3.74414 3.74950 3.76332 3.78033 3.79267 3.80384 3.82786 4.78990 4.84085 4.85350 4.86048 4.86936 4.88374 4.88952 4.91507 5.02540 5.19689 5.20155 5.21949 5.25255 5.27172 5.31263 5.33983 5.35363 5.47605 5.49362 5.50821 5.51413 5.51840 5.53995 5.55612 5.56339 5.57313 5.61126 49.71458 49.73325 49.75928 49.77155 49.78092 49.78853 49.80305 49.82130 49.82952 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 -0.589353 0.316405 0.347214 0.434681 0.312930 0.312307 -0.673299 0.344480 -0.504122 0.407584 0.348311 0.459379 -0.624590 0.309777 -0.768601 0.359158 -0.594522 0.346751 -0.786251 0.424615 0.358859 -0.706513 0.349128 0.346039 -0.892181 0.370523 0.572151 0.419140 1.00000 3.5855 -2.3099 -1.2572 4.4466 -18.3994 -32.4426 -43.7286 0.1274 -0.3581 -2.1471 13.1241 -0.9190 -12.2051 0.1274 -0.3581 -2.1471 215.8542 -7.0346 -14.4776 -24.7492 10.4902 7.9366 -20.7289 -35.3413 -0.3384 5.8599 -461.7113 -379.0860 -502.9918 62.8965 -16.4695 -71.4543 -12.8583 11.5877 -19.8634 -349.3655 -236.4824 -193.3978 1.1956 -10.5209 50.7983 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF23 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6610838 RMSD=3.385e-09 Dipole=0.31305,1.4002496,-1.0008644 Quadrupole=4.1401686,-5.0174714,0.8773027,2.9923884,-4.0773281,-6.6718615 PG=C01 [X(H19O9)] 0 -1.8574236239 -0.9590878885 1.9591442729 0 -1.0616270717 -1.4354859247 2.2405224684 0 -2.1160623321 -1.3425456552 1.1010751103 0 1.2348831638 -0.1115433437 1.652224653 0 3.4698734636 2.6117543867 -2.7376019516 0 0.9553314349 -1.3613837746 -1.0923715952 0 -1.5866710089 1.2405047845 -1.1614999597 0 -2.0850445789 1.8644183133 -1.7023988271 0 1.216668955 0.8584347282 1.3131701622 0 0.3094415407 1.2438939544 1.5320502461 0 -1.6442811955 1.5569582995 -0.2358373047 0 1.2909775179 0.8388468341 0.2814833147 0 2.9653875411 1.802201416 -2.8720215867 0 3.3732768366 1.3438522083 -3.6148753236 0 1.006244912 -1.6045673578 1.9150597934 0 1.6280479496 -2.1435927051 2.4174226658 0 0.5974313861 -2.1182132903 -0.6032302153 0 -0.3569631886 -2.1194212195 -0.7990336345 0 -1.2802292846 1.5288121933 1.5944162493 0 -1.6197481119 0.6093223735 1.8388740654 0 -1.6469107008 2.1672519821 2.217613032 0 -2.1611539143 -1.5050580172 -0.7957072388 0 -2.1519937801 -0.5821838293 -1.1144192113 0 -2.8673360679 -1.9662140523 -1.2625547977 0 1.1598890632 0.6887683115 -1.2118374152 0 0.265180002 0.9862846719 -1.4689524252 0 1.8198745209 1.1101803343 -1.811648977 0 0.9218267601 -1.9782140714 0.9879366471 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:-1.8574,-.9591,1.9591;-1.0616,-1.4355,2.2405;-2.1161,-1.3425,1.1011;1.2349,-.1115,1.6522;3.4699,2.6118,-2.7376;.9553,-1.3614,-1.0924;-1.5867,1.2405,-1.1615;-2.085,1.8644,-1.7024;1.2167,.8584,1.3132;.3094,1.2439,1.532;-1.6443,1.557,-.2358;1.291,.8388,.2815;2.9654,1.8022,-2.872;3.3733,1.3439,-3.6149;1.0062,-1.6046,1.9151;1.628,-2.1436,2.4174;.5974,-2.1182,-.6032;-.357,-2.1194,-.799;-1.2802,1.5288,1.5944;-1.6197,.6093,1.8389;-1.6469,2.1673,2.2176;-2.1612,-1.5051,-.7957;-2.152,-.5822,-1.1144;-2.8673,-1.9662,-1.2626;1.1599,.6888,-1.2118;.2652,.9863,-1.469;1.8199,1.1102,-1.8116;.9218,-1.9782,.9879; 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/ CONF23 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 45 623.7877463914 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) -0.0270074030 0.000000 0.969237 0.000000 0.974791 1.555253 0.000000 3.221008 2.715304 3.612197 0.000000 7.949241 7.854704 7.846949 5.628686 0.000000 4.169554 3.896382 3.774258 3.028706 4.981519 0.000000 3.827523 4.360086 3.474428 4.207879 5.471112 3.638184 0.000000 4.629352 5.242459 4.259700 5.116624 5.699761 4.474575 0.964477 0.000000 3.629148 3.363434 3.999550 1.027690 4.955786 3.283675 3.758814 4.583336 0.000000 3.119430 3.092061 3.571901 1.645629 5.485372 3.753963 3.294005 4.071888 1.009727 0.000000 3.345723 3.927667 3.227543 3.825998 5.790164 4.001045 0.979956 1.561924 3.327521 2.653388 0.000000 3.994940 3.813813 4.127726 1.668928 4.123792 2.615559 3.244132 4.047853 1.034545 1.640547 3.065787 0.000000 7.363721 7.268946 7.176076 5.208250 0.963302 4.149187 4.895163 5.184472 4.632984 5.173162 5.315887 3.698147 0.000000 7.983324 7.853584 7.719441 5.867985 1.544835 4.419026 5.534511 5.807050 5.401131 5.990653 6.053032 4.446640 0.963478 0.000000 2.935845 2.100145 3.237287 1.533127 6.744931 3.017677 4.927765 5.888628 2.544195 2.957357 4.652622 2.952951 6.193582 6.698970 0.000000 3.709661 2.786945 4.048803 2.206656 7.251202 3.658286 5.881770 6.842816 3.225023 3.741346 5.607317 3.683857 6.733200 7.183085 0.964135 0.000000 3.733048 3.362368 3.296872 3.085473 5.931194 0.969610 4.045115 4.925972 3.593950 3.993260 4.320548 3.163531 5.111192 5.362949 2.602450 3.191733 0.000000 3.347432 3.194248 2.703401 3.546014 6.386450 1.543627 3.596202 4.435461 3.975594 4.146075 3.935752 3.554515 5.542059 5.817037 3.080538 3.779741 0.974274 0.000000 2.579889 3.041760 3.030957 3.003315 6.519403 4.535393 2.787849 3.410183 2.600578 1.616206 1.866321 2.968324 6.168393 6.987564 3.892152 4.756256 4.653607 4.459891 0.000000 1.590869 2.157327 2.144869 2.950153 7.131488 4.371146 3.066224 3.785813 2.895459 2.053922 2.281018 3.309150 6.681240 7.430560 3.435542 4.296678 4.280095 3.999903 1.010195 0.000000 3.144062 3.650041 3.712875 3.717164 7.136751 5.493536 3.504411 3.956029 3.275837 2.269339 2.528218 3.760910 6.878295 7.739392 4.621406 5.417440 5.599950 5.398119 0.964591 1.603535 0.000000 2.824808 3.229937 1.904265 4.412179 7.240688 3.133869 2.828772 3.490165 4.630675 4.367955 3.155401 4.309459 6.444414 6.833295 4.170201 5.008990 2.832455 1.905927 3.961450 3.421220 4.778117 0.000000 3.110566 3.629416 2.342617 4.398495 6.666435 3.203609 1.908926 2.517154 4.395050 4.049324 2.367616 3.977678 5.912872 6.363215 4.494161 5.403760 3.190617 2.384261 3.543172 3.228763 4.349361 0.976401 0.000000 3.523290 3.976658 2.557366 5.363203 7.955739 3.873960 3.454470 3.934360 5.593934 5.310982 3.868172 5.248237 7.128254 7.445482 5.023211 5.812244 3.530216 2.557400 4.785018 4.220038 5.539544 0.964005 1.564992 0.000000 4.677043 4.622378 4.495293 2.974723 3.370736 2.063792 2.801881 3.486029 2.531338 2.925807 3.093493 1.506557 2.693654 3.332088 3.880784 4.627415 2.926757 3.218257 3.812468 4.127897 4.671742 4.001920 3.548715 4.823904 0.000000 4.476803 4.624456 4.206995 3.447796 3.810733 2.475817 1.894336 2.519756 2.943108 3.012364 2.343562 2.034213 3.150467 3.793825 4.325879 5.172761 3.240027 3.237478 3.473738 3.825803 4.317585 3.542195 2.903191 4.309583 0.977307 0.000000 5.658911 5.586015 5.476443 3.719307 2.415494 2.715405 3.470480 3.978593 3.192449 3.671459 3.831862 2.175904 1.707479 2.391503 4.681902 5.339371 3.657481 4.024219 4.624627 5.040653 5.419497 4.870338 4.373324 5.633440 0.986379 1.596830 0.000000 3.115461 2.407824 3.105744 2.005927 6.437390 2.170089 4.612243 5.571804 2.870416 3.324614 4.536516 2.927658 5.776414 6.183172 1.003143 1.602975 1.629922 2.201932 4.185224 3.725459 5.029454 3.593053 3.977081 4.407109 3.465325 3.905860 4.264077 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:-2.8614,-.0089,-.2542;-2.71,.9435,-.1578;-2.6454,-.4083,.6085;-.2857,1.7351,-1.0902;5.0737,.0543,-.7242;.7561,.8761,1.6208;.1884,-2.3115,-.0385;.4571,-3.234,-.1227;.3126,1.0936,-1.6255;-.2657,.3322,-1.9502;-.3058,-2.0835,-.8534;1.0061,.6847,-.9757;4.4962,.012,.0457;5.0475,.1973,.8138;-1.2119,2.413,-.0737;-1.3403,3.3681,-.0459;-.0978,1.2033,1.9432;-.6027,.4048,2.1815;-1.2353,-.9591,-2.0173;-1.9887,-.6514,-1.4189;-1.6103,-1.2564,-2.8549;-1.5417,-1.2334,1.9227;-.9574,-1.8223,1.4078;-1.8995,-1.7479,2.6552;1.8031,-.0252,.0876;1.4982,-.9529,.1262;2.7889,-.0154,.0567;-.8335,2.1066,.8034; 0.8870179 0.5315587 0.5091774 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.11D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661083792289 -688.661083792 1 6.864341168041e+02 -2.862730357531e+03 8.638744179458e+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. PT1981.400S Tue Aug 1 12:55:38 2023 -19.32842 -19.29077 -19.28782 -19.28053 -19.28045 -19.27942 -19.27685 -19.25691 -19.25173 -1.23543 -1.18326 -1.17564 -1.17072 -1.16934 -1.16346 -1.16001 -1.14310 -1.13748 -0.73298 -0.72976 -0.70998 -0.69850 -0.69530 -0.69276 -0.68874 -0.68869 -0.66891 -0.66394 -0.60349 -0.57546 -0.57183 -0.56363 -0.55197 -0.54473 -0.53128 -0.52483 -0.51174 -0.49246 -0.48811 -0.48300 -0.47989 -0.47118 -0.47077 -0.45530 -0.44826 -0.13920 -0.10817 -0.09926 -0.09332 -0.07749 -0.05842 -0.03986 -0.03468 -0.02772 -0.02416 -0.01768 -0.01357 -0.00062 0.00853 0.01430 0.02192 0.02724 0.03163 0.03454 0.04196 0.04532 0.05123 0.06197 0.07218 0.08433 0.08758 0.09199 0.09483 0.09635 0.10242 0.10498 0.11183 0.11577 0.11787 0.11920 0.12507 0.12636 0.13468 0.13801 0.15077 0.15245 0.16048 0.16873 0.17934 0.18386 0.20447 0.21959 0.23993 0.28010 0.30121 0.30562 0.32567 0.32985 0.34275 0.35738 0.35993 0.36841 0.37413 0.38837 0.39592 0.40450 0.42287 0.42365 0.43676 0.44255 0.45169 0.45512 0.47127 0.48198 0.50487 0.52200 0.53770 0.55977 0.57996 0.76562 0.77114 0.77452 0.79249 0.80264 0.80741 0.81414 0.82965 0.83370 0.83454 0.85111 0.86440 0.86855 0.87879 0.89471 0.90087 0.91074 0.91850 0.92341 0.93190 0.94019 0.95330 0.95893 0.96960 0.98041 0.98654 1.03720 1.04980 1.09760 1.11329 1.11860 1.12928 1.13541 1.13713 1.15025 1.17043 1.18061 1.18385 1.20537 1.22280 1.24410 1.26233 1.28749 1.29305 1.31164 1.33210 1.34109 1.34506 1.36808 1.37337 1.38677 1.40487 1.41161 1.42918 1.44033 1.45119 1.45643 1.47537 1.48802 1.49865 1.52479 1.54563 1.57693 1.58982 1.60121 1.60846 1.64082 1.65217 1.66572 1.68567 1.71845 1.72670 1.76341 1.83880 1.88046 1.89550 1.89991 1.91058 1.94312 1.98175 2.00176 2.02189 2.05999 2.07630 2.11028 2.12457 2.13561 2.15561 2.17317 2.20225 2.22619 2.23762 2.24698 2.28116 2.37829 2.38648 2.39292 2.41749 2.43345 2.45144 2.46701 2.48714 2.50857 2.53819 2.58879 2.61836 2.63566 2.66032 2.67488 2.68646 2.71348 2.76733 2.91717 2.92566 2.93611 2.94404 2.94752 2.97892 2.98466 2.99215 3.00289 3.01009 3.01707 3.02564 3.05308 3.05844 3.07591 3.08900 3.13139 3.13974 3.14820 3.16608 3.17563 3.18290 3.19385 3.20300 3.20941 3.23630 3.41550 3.51947 3.53904 3.54566 3.54861 3.57261 3.59712 3.63354 3.63701 3.68129 3.69867 3.71853 3.74414 3.74950 3.76332 3.78033 3.79267 3.80384 3.82786 4.78990 4.84085 4.85350 4.86048 4.86936 4.88374 4.88952 4.91507 5.02540 5.19689 5.20155 5.21949 5.25255 5.27172 5.31263 5.33983 5.35363 5.47605 5.49362 5.50821 5.51413 5.51840 5.53995 5.55612 5.56339 5.57313 5.61126 49.71458 49.73325 49.75928 49.77155 49.78092 49.78853 49.80305 49.82130 49.82952 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 -0.589353 0.316405 0.347214 0.434681 0.312930 0.312307 -0.673299 0.344480 -0.504122 0.407584 0.348311 0.459379 -0.624590 0.309777 -0.768601 0.359158 -0.594522 0.346751 -0.786251 0.424615 0.358859 -0.706513 0.349128 0.346039 -0.892181 0.370523 0.572151 0.419140 1.00000 3.5855 -2.3099 -1.2572 4.4466 -18.3994 -32.4426 -43.7286 0.1274 -0.3581 -2.1471 13.1241 -0.9190 -12.2051 0.1274 -0.3581 -2.1471 215.8542 -7.0346 -14.4776 -24.7492 10.4902 7.9366 -20.7289 -35.3413 -0.3384 5.8599 -461.7113 -379.0860 -502.9918 62.8965 -16.4695 -71.4543 -12.8583 11.5877 -19.8634 -349.3655 -236.4824 -193.3978 1.1956 -10.5209 50.7983 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF23 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6610838 RMSD=3.385e-09 Dipole=0.31305,1.4002496,-1.0008644 Quadrupole=4.1401686,-5.0174714,0.8773027,2.9923884,-4.0773281,-6.6718615 PG=C01 [X(H19O9)] 0 -1.8574236239 -0.9590878885 1.9591442729 0 -1.0616270717 -1.4354859247 2.2405224684 0 -2.1160623321 -1.3425456552 1.1010751103 0 1.2348831638 -0.1115433437 1.652224653 0 3.4698734636 2.6117543867 -2.7376019516 0 0.9553314349 -1.3613837746 -1.0923715952 0 -1.5866710089 1.2405047845 -1.1614999597 0 -2.0850445789 1.8644183133 -1.7023988271 0 1.216668955 0.8584347282 1.3131701622 0 0.3094415407 1.2438939544 1.5320502461 0 -1.6442811955 1.5569582995 -0.2358373047 0 1.2909775179 0.8388468341 0.2814833147 0 2.9653875411 1.802201416 -2.8720215867 0 3.3732768366 1.3438522083 -3.6148753236 0 1.006244912 -1.6045673578 1.9150597934 0 1.6280479496 -2.1435927051 2.4174226658 0 0.5974313861 -2.1182132903 -0.6032302153 0 -0.3569631886 -2.1194212195 -0.7990336345 0 -1.2802292846 1.5288121933 1.5944162493 0 -1.6197481119 0.6093223735 1.8388740654 0 -1.6469107008 2.1672519821 2.217613032 0 -2.1611539143 -1.5050580172 -0.7957072388 0 -2.1519937801 -0.5821838293 -1.1144192113 0 -2.8673360679 -1.9662140523 -1.2625547977 0 1.1598890632 0.6887683115 -1.2118374152 0 0.265180002 0.9862846719 -1.4689524252 0 1.8198745209 1.1101803343 -1.811648977 0 0.9218267601 -1.9782140714 0.9879366471 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:-1.8574,-.9591,1.9591;-1.0616,-1.4355,2.2405;-2.1161,-1.3425,1.1011;1.2349,-.1115,1.6522;3.4699,2.6118,-2.7376;.9553,-1.3614,-1.0924;-1.5867,1.2405,-1.1615;-2.085,1.8644,-1.7024;1.2167,.8584,1.3132;.3094,1.2439,1.532;-1.6443,1.557,-.2358;1.291,.8388,.2815;2.9654,1.8022,-2.872;3.3733,1.3439,-3.6149;1.0062,-1.6046,1.9151;1.628,-2.1436,2.4174;.5974,-2.1182,-.6032;-.357,-2.1194,-.799;-1.2802,1.5288,1.5944;-1.6197,.6093,1.8389;-1.6469,2.1673,2.2176;-2.1612,-1.5051,-.7957;-2.152,-.5822,-1.1144;-2.8673,-1.9662,-1.2626;1.1599,.6888,-1.2118;.2652,.9863,-1.469;1.8199,1.1102,-1.8116;.9218,-1.9782,.9879; 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/ CONF23 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 45 623.7877463914 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) -0.0270074030 0.000000 0.969237 0.000000 0.974791 1.555253 0.000000 3.221008 2.715304 3.612197 0.000000 7.949241 7.854704 7.846949 5.628686 0.000000 4.169554 3.896382 3.774258 3.028706 4.981519 0.000000 3.827523 4.360086 3.474428 4.207879 5.471112 3.638184 0.000000 4.629352 5.242459 4.259700 5.116624 5.699761 4.474575 0.964477 0.000000 3.629148 3.363434 3.999550 1.027690 4.955786 3.283675 3.758814 4.583336 0.000000 3.119430 3.092061 3.571901 1.645629 5.485372 3.753963 3.294005 4.071888 1.009727 0.000000 3.345723 3.927667 3.227543 3.825998 5.790164 4.001045 0.979956 1.561924 3.327521 2.653388 0.000000 3.994940 3.813813 4.127726 1.668928 4.123792 2.615559 3.244132 4.047853 1.034545 1.640547 3.065787 0.000000 7.363721 7.268946 7.176076 5.208250 0.963302 4.149187 4.895163 5.184472 4.632984 5.173162 5.315887 3.698147 0.000000 7.983324 7.853584 7.719441 5.867985 1.544835 4.419026 5.534511 5.807050 5.401131 5.990653 6.053032 4.446640 0.963478 0.000000 2.935845 2.100145 3.237287 1.533127 6.744931 3.017677 4.927765 5.888628 2.544195 2.957357 4.652622 2.952951 6.193582 6.698970 0.000000 3.709661 2.786945 4.048803 2.206656 7.251202 3.658286 5.881770 6.842816 3.225023 3.741346 5.607317 3.683857 6.733200 7.183085 0.964135 0.000000 3.733048 3.362368 3.296872 3.085473 5.931194 0.969610 4.045115 4.925972 3.593950 3.993260 4.320548 3.163531 5.111192 5.362949 2.602450 3.191733 0.000000 3.347432 3.194248 2.703401 3.546014 6.386450 1.543627 3.596202 4.435461 3.975594 4.146075 3.935752 3.554515 5.542059 5.817037 3.080538 3.779741 0.974274 0.000000 2.579889 3.041760 3.030957 3.003315 6.519403 4.535393 2.787849 3.410183 2.600578 1.616206 1.866321 2.968324 6.168393 6.987564 3.892152 4.756256 4.653607 4.459891 0.000000 1.590869 2.157327 2.144869 2.950153 7.131488 4.371146 3.066224 3.785813 2.895459 2.053922 2.281018 3.309150 6.681240 7.430560 3.435542 4.296678 4.280095 3.999903 1.010195 0.000000 3.144062 3.650041 3.712875 3.717164 7.136751 5.493536 3.504411 3.956029 3.275837 2.269339 2.528218 3.760910 6.878295 7.739392 4.621406 5.417440 5.599950 5.398119 0.964591 1.603535 0.000000 2.824808 3.229937 1.904265 4.412179 7.240688 3.133869 2.828772 3.490165 4.630675 4.367955 3.155401 4.309459 6.444414 6.833295 4.170201 5.008990 2.832455 1.905927 3.961450 3.421220 4.778117 0.000000 3.110566 3.629416 2.342617 4.398495 6.666435 3.203609 1.908926 2.517154 4.395050 4.049324 2.367616 3.977678 5.912872 6.363215 4.494161 5.403760 3.190617 2.384261 3.543172 3.228763 4.349361 0.976401 0.000000 3.523290 3.976658 2.557366 5.363203 7.955739 3.873960 3.454470 3.934360 5.593934 5.310982 3.868172 5.248237 7.128254 7.445482 5.023211 5.812244 3.530216 2.557400 4.785018 4.220038 5.539544 0.964005 1.564992 0.000000 4.677043 4.622378 4.495293 2.974723 3.370736 2.063792 2.801881 3.486029 2.531338 2.925807 3.093493 1.506557 2.693654 3.332088 3.880784 4.627415 2.926757 3.218257 3.812468 4.127897 4.671742 4.001920 3.548715 4.823904 0.000000 4.476803 4.624456 4.206995 3.447796 3.810733 2.475817 1.894336 2.519756 2.943108 3.012364 2.343562 2.034213 3.150467 3.793825 4.325879 5.172761 3.240027 3.237478 3.473738 3.825803 4.317585 3.542195 2.903191 4.309583 0.977307 0.000000 5.658911 5.586015 5.476443 3.719307 2.415494 2.715405 3.470480 3.978593 3.192449 3.671459 3.831862 2.175904 1.707479 2.391503 4.681902 5.339371 3.657481 4.024219 4.624627 5.040653 5.419497 4.870338 4.373324 5.633440 0.986379 1.596830 0.000000 3.115461 2.407824 3.105744 2.005927 6.437390 2.170089 4.612243 5.571804 2.870416 3.324614 4.536516 2.927658 5.776414 6.183172 1.003143 1.602975 1.629922 2.201932 4.185224 3.725459 5.029454 3.593053 3.977081 4.407109 3.465325 3.905860 4.264077 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:-2.8614,-.0089,-.2542;-2.71,.9435,-.1578;-2.6454,-.4083,.6085;-.2857,1.7351,-1.0902;5.0737,.0543,-.7242;.7561,.8761,1.6208;.1884,-2.3115,-.0385;.4571,-3.234,-.1227;.3126,1.0936,-1.6255;-.2657,.3322,-1.9502;-.3058,-2.0835,-.8534;1.0061,.6847,-.9757;4.4962,.012,.0457;5.0475,.1973,.8138;-1.2119,2.413,-.0737;-1.3403,3.3681,-.0459;-.0978,1.2033,1.9432;-.6027,.4048,2.1815;-1.2353,-.9591,-2.0173;-1.9887,-.6514,-1.4189;-1.6103,-1.2564,-2.8549;-1.5417,-1.2334,1.9227;-.9574,-1.8223,1.4078;-1.8995,-1.7479,2.6552;1.8031,-.0252,.0876;1.4982,-.9529,.1262;2.7889,-.0154,.0567;-.8335,2.1066,.8034; 0.8870179 0.5315587 0.5091774 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.28D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 570 570 570 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668709799436 -688.687627834616 -0.018918035181 -688.687728936855 -0.000101102238 -688.687784485424 -0.000055548569 -688.687794362084 -0.000009876660 -688.687794800215 -0.000000438131 -688.687794850915 -0.000000050700 -688.687794856309 -0.000000005393 -688.687794856350 -0.000000000041 -688.687794856436 -0.000000000086 -688.687794856 10 6.863652665920e+02 -2.862805604895e+03 8.639918044577e+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. PT2695.700S Tue Aug 1 13:01:16 2023 -19.32761 -19.28929 -19.28645 -19.27969 -19.27939 -19.27866 -19.27566 -19.25699 -19.25192 -1.23346 -1.18111 -1.17402 -1.16888 -1.16756 -1.16147 -1.15835 -1.14177 -1.13614 -0.73096 -0.72788 -0.70781 -0.69678 -0.69329 -0.69077 -0.68693 -0.68663 -0.66772 -0.66291 -0.60282 -0.57480 -0.57102 -0.56308 -0.55140 -0.54427 -0.53131 -0.52464 -0.51172 -0.49166 -0.48718 -0.48255 -0.47939 -0.47146 -0.47035 -0.45589 -0.44897 -0.13930 -0.10842 -0.09979 -0.09409 -0.07798 -0.05890 -0.04112 -0.03541 -0.02810 -0.02417 -0.01808 -0.01354 -0.00133 0.00837 0.01356 0.02078 0.02559 0.03047 0.03247 0.04066 0.04430 0.05012 0.06132 0.07000 0.08000 0.08568 0.09017 0.09132 0.09355 0.09746 0.10300 0.10851 0.11387 0.11561 0.11614 0.12252 0.12380 0.13320 0.13343 0.14703 0.15032 0.15642 0.16229 0.17400 0.17759 0.19549 0.20899 0.22828 0.26495 0.27344 0.28433 0.29374 0.30231 0.31886 0.32366 0.33023 0.34536 0.35312 0.35791 0.36431 0.36630 0.37095 0.37652 0.38476 0.40020 0.40622 0.41085 0.42185 0.43671 0.43924 0.45060 0.47050 0.48196 0.48661 0.49060 0.49909 0.50430 0.51293 0.51807 0.53682 0.53805 0.54617 0.55615 0.56311 0.56849 0.57153 0.60900 0.61510 0.63307 0.64728 0.65186 0.66238 0.68722 0.69698 0.70134 0.70304 0.71487 0.72069 0.72773 0.73376 0.74196 0.75201 0.76156 0.76751 0.77556 0.78209 0.78974 0.79475 0.79814 0.80510 0.81221 0.82352 0.82590 0.83752 0.84496 0.84824 0.85352 0.85874 0.86483 0.87702 0.88510 0.89372 0.90088 0.90991 0.92330 0.92699 0.93501 0.94460 0.95672 0.96213 0.97337 0.98732 0.99685 1.00040 1.01160 1.01641 1.02594 1.03243 1.04015 1.05041 1.05565 1.05830 1.06788 1.07195 1.07768 1.08423 1.10894 1.11349 1.13772 1.14338 1.14938 1.15769 1.16842 1.19637 1.20688 1.21777 1.22834 1.23868 1.24649 1.25215 1.25965 1.28410 1.28689 1.30046 1.30609 1.31196 1.33801 1.35034 1.36246 1.36993 1.37092 1.39105 1.39294 1.39802 1.40348 1.41680 1.43048 1.44645 1.47085 1.48300 1.50377 1.51106 1.51965 1.54069 1.55318 1.55608 1.59158 1.59691 1.62290 1.63458 1.66570 1.67438 1.70847 1.73074 1.74527 1.77691 1.79212 1.80004 1.81976 1.84596 1.88412 1.91020 1.95331 1.99749 2.05116 2.06310 2.08889 2.10188 2.11043 2.12877 2.15706 2.18166 2.53384 2.55575 2.57314 2.58349 2.59664 2.60113 2.61668 2.64439 2.67207 2.67832 2.71280 2.73099 2.74134 2.77692 2.81859 2.85651 2.89019 2.89403 2.90851 2.92821 2.95138 2.97220 3.02954 3.03039 3.04737 3.06076 3.06561 3.08854 3.09413 3.09953 3.13452 3.14789 3.16863 3.17377 3.17593 3.19666 3.20162 3.21507 3.22457 3.23829 3.24959 3.26218 3.26489 3.27034 3.28474 3.28855 3.29815 3.30990 3.31938 3.32590 3.32819 3.34294 3.34670 3.35292 3.36317 3.36377 3.38001 3.39179 3.40512 3.41575 3.42855 3.44052 3.45412 3.46836 3.55532 3.64364 3.67732 3.68622 3.70137 3.71033 3.72024 3.76000 3.77101 3.82469 3.86130 3.86772 3.88494 3.90176 3.91888 3.93639 3.94549 3.95355 3.98356 4.00344 4.02030 4.03046 4.04609 4.05438 4.05648 4.07246 4.08667 4.14927 4.16889 4.18847 4.19430 4.20120 4.21901 4.23102 4.24516 4.26341 4.27764 4.31272 4.43754 4.47214 4.48215 4.49048 4.50612 4.53159 4.54547 4.58098 4.59119 4.64593 4.66920 4.67488 4.68906 4.71430 4.72466 4.73567 4.74770 4.75088 4.77590 4.86031 4.90955 4.96838 4.98910 4.99369 4.99854 5.00894 5.02548 5.03360 5.04025 5.04816 5.06072 5.06915 5.07653 5.08211 5.09334 5.09581 5.10213 5.12379 5.13467 5.14147 5.15080 5.15984 5.17182 5.17891 5.19710 5.21043 5.21870 5.22420 5.23827 5.24168 5.24836 5.26134 5.27307 5.29445 5.31520 5.32104 5.32751 5.34229 5.37665 5.38523 5.39525 5.39827 5.40603 5.41481 5.42264 5.43136 5.44081 5.44868 5.45807 5.46001 5.46963 5.48135 5.48895 5.49829 5.51039 5.52440 5.55748 5.57106 5.59970 5.61034 5.62006 5.63051 5.63523 5.63799 5.64519 5.65691 5.66360 5.70979 5.73875 5.75874 6.56072 6.61414 6.73810 6.77129 6.80347 6.82521 6.83292 6.85372 6.86391 6.87022 6.87512 6.87974 6.90032 6.91821 6.93221 6.93596 6.96882 6.98237 7.02924 14.18821 14.20416 14.21198 14.22136 14.22430 14.22790 14.23574 14.24755 14.25768 14.26152 14.26748 14.27225 14.27786 14.28624 14.29480 14.30342 14.31272 14.32002 14.32223 14.33086 14.33531 14.34634 14.35434 14.35997 14.36553 14.36758 14.37443 14.52391 14.52617 14.53340 14.53792 14.55400 14.56101 14.56458 14.57319 14.69505 14.74212 14.85555 14.86920 14.88397 14.90143 14.91858 14.94573 14.95044 14.95910 49.83217 49.84451 49.87867 49.88606 49.90285 49.92031 49.93570 49.94533 49.96463 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 -0.575176 0.272622 0.323887 0.496113 0.252842 0.283448 -0.647347 0.304969 -0.651289 0.452709 0.355297 0.561894 -0.501763 0.251039 -0.751281 0.305790 -0.592632 0.328911 -0.798020 0.504527 0.309396 -0.644232 0.354404 0.300155 -0.856723 0.366732 0.525478 0.468250 1.00000 3.4265 -2.1545 -1.2563 4.2380 -18.4491 -32.4525 -43.1729 0.0353 -0.3192 -2.0626 12.9091 -1.0943 -11.8148 0.0353 -0.3192 -2.0626 207.8888 -6.0666 -14.2271 -24.2971 9.9565 7.4620 -20.5041 -33.8333 -0.3408 5.6888 -482.6642 -381.5492 -498.4407 60.7621 -14.4699 -72.1616 -12.8057 9.9055 -18.1073 -348.5821 -236.0974 -191.5420 0.7683 -9.9146 50.7804 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF23 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6877949 RMSD=1.061e-09 Dipole=0.3172202,1.3446703,-0.9334614 Quadrupole=3.9203431,-4.8457497,0.9254067,2.9763488,-4.0641544,-6.4920144 PG=C01 [X(H19O9)] 0 -1.8574236239 -0.9590878885 1.9591442729 0 -1.0616270717 -1.4354859247 2.2405224684 0 -2.1160623321 -1.3425456552 1.1010751103 0 1.2348831638 -0.1115433437 1.652224653 0 3.4698734636 2.6117543867 -2.7376019516 0 0.9553314349 -1.3613837746 -1.0923715952 0 -1.5866710089 1.2405047845 -1.1614999597 0 -2.0850445789 1.8644183133 -1.7023988271 0 1.216668955 0.8584347282 1.3131701622 0 0.3094415407 1.2438939544 1.5320502461 0 -1.6442811955 1.5569582995 -0.2358373047 0 1.2909775179 0.8388468341 0.2814833147 0 2.9653875411 1.802201416 -2.8720215867 0 3.3732768366 1.3438522083 -3.6148753236 0 1.006244912 -1.6045673578 1.9150597934 0 1.6280479496 -2.1435927051 2.4174226658 0 0.5974313861 -2.1182132903 -0.6032302153 0 -0.3569631886 -2.1194212195 -0.7990336345 0 -1.2802292846 1.5288121933 1.5944162493 0 -1.6197481119 0.6093223735 1.8388740654 0 -1.6469107008 2.1672519821 2.217613032 0 -2.1611539143 -1.5050580172 -0.7957072388 0 -2.1519937801 -0.5821838293 -1.1144192113 0 -2.8673360679 -1.9662140523 -1.2625547977 0 1.1598890632 0.6887683115 -1.2118374152 0 0.265180002 0.9862846719 -1.4689524252 0 1.8198745209 1.1101803343 -1.811648977 0 0.9218267601 -1.9782140714 0.9879366471