Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization basicity/ CONF150 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0105,1.4512,-2.7118;.1643,1.614,-2.2606;1.2707,2.2715,-3.1353;1.3173,.732,.3959;3.2719,.3294,-.8236;1.3887,-1.2772,4.893;-3.3233,2.7321,-.307;-4.1555,2.3563,-.0137;.5006,.8938,.9395;.2697,-.0296,1.4441;-3.5164,3.6204,-.6132;-.2472,1.1141,.2514;2.3238,.1761,-.855;1.9616,.667,-1.6436;.9066,-2.2489,-.6192;1.5574,-1.5466,-.798;1.1853,-1.9562,4.2456;.8133,-2.6903,4.7405;.007,-1.2758,1.9397;.28,-1.9158,1.2637;.4279,-1.5232,2.7963;-1.5255,-1.2076,-1.6463;-1.6654,-1.416,-2.5717;-.7413,-1.7067,-1.3619;-1.1434,1.2853,-.91;-1.9525,1.8157,-.7293;-1.4159,.3771,-1.2103;1.3013,-3.0781,-.8987; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228768/Gau-2452.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228768/" 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/ CONF150 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 15 15 17 17 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 10 12 19 25 14 16 16 20 24 28 18 21 20 21 23 24 27 26 27 0.9728 0.9591 1.6312 0.9944 1.699 0.9608 0.96 0.9591 0.9593 1.7021 1.0773 1.0398 1.3667 1.4769 0.997 1.8864 0.974 2.0121 1.8871 0.96 0.9603 1.6917 0.9701 0.9859 0.9588 0.9721 1.6472 0.9842 0.9946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 9 8 8 11 4 4 10 4 4 4 5 5 14 16 16 16 20 20 24 13 6 6 18 10 10 20 15 23 23 24 12 12 26 1 1 1 4 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 16 17 17 17 19 19 19 20 22 22 22 25 25 25 3 14 14 13 11 26 26 10 12 12 5 14 16 14 16 16 20 24 28 24 28 28 15 18 21 21 20 21 21 19 24 27 27 26 27 27 107.3136 106.4936 122.833 160.4478 106.6073 124.3179 125.5518 107.0127 105.2699 109.7151 120.5494 101.8906 92.0517 107.8081 123.0596 109.0198 105.1007 107.706 107.1352 92.799 122.9203 119.5095 159.3041 105.9815 119.4465 117.6246 107.1454 117.5062 108.6463 148.0904 106.7612 118.3077 111.2754 114.6421 107.3294 108.8039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 9 1 17 15 7 22 9 9 1 17 15 7 22 10 12 14 21 24 26 27 10 12 14 21 24 26 27 19 25 13 19 22 25 25 19 25 13 19 22 25 25 8 14 12 5 1 6 5 8 14 12 5 1 6 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 180.8715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.7117 165.5897 178.7718 169.6422 176.2959 167.7202 172.6568 175.8466 176.3372 179.2129 190.5228 181.0317 181.8903 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 3 3 3 13 13 9 9 9 8 8 11 11 4 4 12 12 4 4 10 10 4 5 14 20 24 28 16 24 28 16 16 20 20 28 28 6 6 18 18 10 21 23 23 24 24 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 22 22 22 22 13 13 13 13 13 13 9 9 13 13 13 25 25 25 25 19 19 19 19 25 25 25 25 16 16 16 16 16 16 20 20 20 22 22 22 22 22 22 19 19 19 19 20 20 25 25 25 25 4 5 16 4 5 16 10 12 5 14 16 12 27 12 27 20 21 20 21 26 27 26 27 15 15 15 13 13 13 19 19 19 23 27 23 27 23 27 10 20 10 20 15 15 12 26 12 26 -19.3893 -146.2975 73.7773 102.0026 -24.9056 -164.8308 74.7225 -41.9713 -176.206 64.6383 -45.2872 -92.0879 27.1508 110.1216 -130.6396 -33.9872 87.4509 77.7291 -160.8327 -155.6588 82.1269 92.3906 -29.8237 21.4947 150.5575 -81.8278 -45.2917 52.7122 -177.5326 41.7339 -67.4486 164.2977 88.8177 -39.0926 -165.4437 66.6461 -33.7093 -161.6195 30.053 151.1709 161.2833 -77.5988 -9.2468 -137.1406 -148.3226 86.5901 -27.003 -152.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 321 A 312 A 476 321 592.3179136279 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= 2.02D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 24 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00040 0.00207 0.00230 0.00238 0.00313 0.00430 0.00548 0.00619 0.00653 0.00746 0.00924 0.01038 0.01118 0.01181 0.01201 0.01338 0.01585 0.02045 0.02301 0.02470 0.02579 0.02689 0.02942 0.03296 0.03785 0.04008 0.04373 0.04957 0.05176 0.05304 0.05628 0.06173 0.06866 0.07072 0.07477 0.07751 0.08071 0.08314 0.08479 0.09011 0.09670 0.10443 0.10763 0.11604 0.12281 0.12686 0.13396 0.14102 0.14613 0.14628 0.15873 0.15981 0.16007 0.16256 0.17445 0.17844 0.19164 0.34144 0.39906 0.45028 0.47033 0.48126 0.49800 0.50452 0.50574 0.51651 0.52317 0.52812 0.55295 0.55407 0.55447 0.55634 0.55649 0.55687 0.55897 0.58505 1.74473 -3.88653608e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.84413 1.81670 3.15354 1.87987 3.23371 1.82156 1.81966 1.81977 1.81976 3.28743 2.01710 1.94637 2.63556 2.88020 1.87889 3.54109 1.84928 3.67020 3.57119 1.82107 1.82029 3.25984 1.83815 1.85627 1.81746 1.84146 3.21705 1.85691 1.87005 1.89694 1.96702 2.32289 2.80849 1.86030 2.20689 2.21600 1.86479 1.85454 1.91435 2.10938 1.76160 1.61958 1.87900 2.13623 1.91618 1.87570 1.90799 1.86588 1.56505 2.15049 2.07533 2.76813 1.86115 2.24379 2.14427 1.91712 2.18099 1.92332 2.55574 1.87772 2.21142 2.03055 2.05239 1.85469 1.89768 3.16252 2.97047 2.81381 3.18980 2.97580 3.13923 2.85224 2.98090 3.05301 3.05440 3.10802 3.39534 3.15470 3.21946 -0.34689 -2.54604 1.27557 2.23002 0.03087 -2.43070 1.21326 -0.82978 -3.00015 1.21691 -0.71643 -0.86229 1.24708 2.27490 -1.89892 -0.53646 1.79226 1.42383 -2.53063 -2.64572 1.49043 1.68128 -0.46576 0.29742 2.56163 -1.49453 -0.72696 0.94798 -3.06737 0.75879 -1.16429 2.93667 2.01301 -0.59582 -2.40107 1.27328 -0.15861 -2.76745 -0.68734 1.68272 2.14550 -1.76763 -0.22298 -2.69144 -3.01378 1.05135 -0.58708 -2.80514 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00014 -0.00001 0.00003 -0.00000 -0.00001 -0.00000 -0.00000 -0.00023 0.00006 -0.00000 -0.00011 0.00005 -0.00002 -0.00025 0.00001 -0.00026 -0.00003 -0.00001 -0.00001 -0.00045 0.00001 0.00004 -0.00001 -0.00001 -0.00012 0.00001 0.00001 -0.00009 0.00012 -0.00020 0.00013 0.00001 -0.00003 0.00002 -0.00021 0.00002 -0.00008 0.00024 0.00005 -0.00005 0.00003 -0.00023 -0.00001 -0.00007 0.00006 0.00007 -0.00004 -0.00002 -0.00000 0.00005 0.00000 -0.00026 -0.00003 0.00007 -0.00009 0.00000 0.00006 -0.00005 0.00010 0.00002 0.00004 0.00004 0.00001 0.00009 0.00012 -0.00011 -0.00004 -0.00019 -0.00013 0.00014 -0.00006 -0.00009 0.00003 -0.00023 -0.00010 -0.00002 -0.00006 0.00007 -0.00025 0.00000 -0.00043 -0.00075 -0.00050 0.00066 0.00083 -0.00060 -0.00081 -0.00080 0.00079 0.00082 0.00064 0.00067 0.00012 0.00008 0.00000 -0.00004 -0.00040 -0.00041 -0.00015 -0.00016 0.00024 0.00038 0.00020 -0.00014 -0.00019 -0.00010 0.00003 -0.00001 0.00004 -0.00006 -0.00008 -0.00013 -0.00015 -0.00015 -0.00018 0.00092 0.00088 -0.00031 -0.00035 -0.00007 -0.00001 0.00023 0.00013 0.00034 0.00024 -0.00000 0.00001 0.00003 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00010 0.00003 -0.00000 -0.00007 0.00001 0.00000 0.00016 -0.00000 0.00024 -0.00007 0.00001 0.00000 0.00006 -0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00003 -0.00005 -0.00006 -0.00005 -0.00003 0.00000 0.00003 0.00002 0.00002 0.00003 -0.00003 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00006 -0.00008 -0.00004 0.00008 0.00005 0.00004 -0.00003 -0.00003 0.00004 0.00010 -0.00005 -0.00001 -0.00006 0.00003 -0.00002 0.00001 -0.00005 -0.00013 -0.00002 -0.00000 -0.00002 -0.00003 0.00006 -0.00013 0.00013 0.00020 -0.00001 0.00005 0.00005 0.00002 -0.00006 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00002 -0.00043 -0.00038 -0.00038 -0.00004 -0.00009 0.00008 0.00014 0.00011 0.00013 0.00008 0.00007 0.00002 -0.00013 -0.00031 -0.00007 -0.00026 -0.00006 0.00004 -0.00011 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00003 0.00000 -0.00004 0.00002 -0.00012 -0.00010 -0.00006 -0.00015 -0.00011 -0.00003 0.00001 0.00020 -0.00008 0.00074 0.00046 0.00010 0.00023 0.00012 0.00030 -0.00002 0.00016 -0.00000 0.00001 0.00017 -0.00001 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00013 0.00009 -0.00001 -0.00018 0.00005 -0.00002 -0.00010 0.00001 -0.00002 -0.00010 -0.00000 -0.00000 -0.00039 0.00001 0.00004 -0.00000 0.00000 -0.00009 0.00001 0.00001 -0.00012 0.00007 -0.00026 0.00008 -0.00002 -0.00003 0.00005 -0.00019 0.00004 -0.00005 0.00022 0.00003 -0.00001 0.00002 -0.00022 0.00001 -0.00013 -0.00001 0.00003 0.00004 0.00003 0.00004 0.00002 -0.00002 -0.00022 0.00007 0.00003 -0.00010 -0.00006 0.00010 -0.00006 0.00011 -0.00003 -0.00009 0.00001 0.00001 0.00006 0.00009 -0.00005 -0.00017 -0.00005 0.00008 0.00014 -0.00001 -0.00004 0.00005 -0.00029 -0.00011 -0.00003 -0.00009 0.00004 -0.00023 0.00002 -0.00086 -0.00113 -0.00087 0.00061 0.00074 -0.00051 -0.00068 -0.00069 0.00092 0.00090 0.00071 0.00069 -0.00001 -0.00023 -0.00007 -0.00030 -0.00046 -0.00037 -0.00025 -0.00017 0.00023 0.00038 0.00020 -0.00014 -0.00016 -0.00010 -0.00001 0.00001 -0.00008 -0.00015 -0.00014 -0.00027 -0.00026 -0.00018 -0.00016 0.00112 0.00080 0.00043 0.00011 0.00003 0.00022 0.00035 0.00043 0.00031 0.00040 1.84413 1.81671 3.15371 1.87986 3.23368 1.82155 1.81966 1.81977 1.81976 3.28730 2.01719 1.94636 2.63538 2.88026 1.87887 3.54100 1.84929 3.67018 3.57109 1.82107 1.82029 3.25945 1.83816 1.85631 1.81746 1.84146 3.21696 1.85692 1.87006 1.89682 1.96709 2.32263 2.80857 1.86028 2.20686 2.21605 1.86460 1.85458 1.91431 2.10960 1.76164 1.61956 1.87902 2.13600 1.91619 1.87557 1.90798 1.86591 1.56509 2.15052 2.07537 2.76816 1.86112 2.24357 2.14434 1.91714 2.18088 1.92326 2.55584 1.87765 2.21152 2.03052 2.05230 1.85471 1.89769 3.16258 2.97056 2.81377 3.18963 2.97575 3.13931 2.85237 2.98089 3.05297 3.05446 3.10773 3.39523 3.15467 3.21936 -0.34685 -2.54627 1.27559 2.22917 0.02975 -2.43157 1.21388 -0.82904 -3.00066 1.21624 -0.71712 -0.86137 1.24798 2.27561 -1.89822 -0.53647 1.79203 1.42375 -2.53093 -2.64617 1.49006 1.68103 -0.46593 0.29765 2.56201 -1.49433 -0.72710 0.94782 -3.06748 0.75878 -1.16428 2.93659 2.01286 -0.59596 -2.40134 1.27302 -0.15879 -2.76761 -0.68622 1.68353 2.14592 -1.76752 -0.22295 -2.69121 -3.01343 1.05178 -0.58677 -2.80474 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001345 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.935426e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 15 15 17 17 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 10 12 19 25 14 16 16 20 24 28 18 21 20 21 23 24 27 26 27 0.9759 0.9614 1.6688 0.9948 1.7112 0.9639 0.9629 0.963 0.963 1.7396 1.0674 1.03 1.3947 1.5241 0.9943 1.8739 0.9786 1.9422 1.8898 0.9637 0.9633 1.725 0.9727 0.9823 0.9618 0.9745 1.7024 0.9826 0.9896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 9 8 8 11 4 4 10 4 4 4 5 5 14 16 16 16 20 20 24 13 6 6 18 10 10 20 15 23 23 24 12 12 26 1 1 1 4 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 16 17 17 17 19 19 19 20 22 22 22 25 25 25 3 14 14 13 11 26 26 10 12 12 5 14 16 14 16 16 20 24 28 24 28 28 15 18 21 21 20 21 21 19 24 27 27 26 27 27 108.6867 112.7018 133.0919 160.9148 106.5871 126.4454 126.9675 106.8443 106.2571 109.6843 120.8586 100.9324 92.795 107.6589 122.3968 109.7891 107.4698 109.32 106.9071 89.6708 123.2142 118.9075 158.6024 106.6359 128.5598 122.8576 109.8426 124.9612 110.1984 146.4332 107.5852 126.7048 116.342 117.5933 106.266 108.7291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 9 1 17 15 7 22 9 9 1 17 15 7 10 12 14 21 24 26 27 10 12 14 21 24 26 19 25 13 19 22 25 25 19 25 13 19 22 25 8 14 12 5 1 6 5 8 14 12 5 1 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 181.1991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.1956 161.2196 182.762 170.5006 179.8646 163.4212 170.7931 174.9245 175.0043 178.0763 194.5386 180.7509 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 2 3 3 3 13 13 9 9 9 8 8 11 11 4 4 12 12 4 4 10 10 4 5 14 20 24 28 16 24 28 16 16 20 20 28 28 6 6 18 18 10 21 23 23 24 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 22 22 22 13 13 13 13 13 13 9 9 13 13 13 25 25 25 25 19 19 19 19 25 25 25 25 16 16 16 16 16 16 20 20 20 22 22 22 22 22 22 19 19 19 19 20 20 25 25 25 4 5 16 4 5 16 10 12 5 14 16 12 27 12 27 20 21 20 21 26 27 26 27 15 15 15 13 13 13 19 19 19 23 27 23 27 23 27 10 20 10 20 15 15 12 26 12 -19.8754 -145.8774 73.0847 127.771 1.769 -139.2689 69.5147 -47.5427 -171.896 69.724 -41.0484 -49.4058 71.4523 130.342 -108.7999 -30.7371 102.689 81.5792 -144.9947 -151.5884 85.3953 96.3302 -26.6861 17.0408 146.7708 -85.6305 -41.6517 54.3152 -175.7476 43.4755 -66.7086 168.259 115.3372 -34.1382 -137.5711 72.9535 -9.0875 -158.5629 -39.3816 96.4129 122.9279 -101.2776 -12.7759 -154.2079 -172.6768 60.2381 -33.6373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0238749252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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7.178032 8.689873 0.000000 5.895262 4.924917 6.271636 5.723281 7.802935 8.567758 0.962978 0.000000 3.653290 3.275650 4.498658 0.994783 3.349479 5.082535 4.600222 4.955957 0.000000 4.381534 4.012826 5.291364 1.656599 3.774055 4.215137 5.061975 5.285124 1.067403 0.000000 5.355064 4.420207 5.508316 5.953454 7.738816 9.620962 0.962976 1.544054 5.379733 5.928059 0.000000 3.169517 2.570098 3.984050 1.619910 3.801441 5.885178 3.679808 4.125664 1.029974 1.714885 4.447233 0.000000 2.627334 3.038232 3.418389 1.711205 0.963926 6.374188 6.366397 6.983290 2.671185 3.080625 6.963456 2.992556 0.000000 1.668781 2.234763 2.429206 2.135914 1.580880 7.224781 5.944650 6.660041 2.983890 3.574975 6.440894 2.986229 0.994268 0.000000 4.245394 4.309267 5.152119 3.179602 3.489365 5.579441 6.744628 7.168642 3.537455 3.084980 7.508577 3.703727 2.807799 3.270531 0.000000 3.595707 3.810059 4.485342 2.598522 2.525084 5.821301 6.694724 7.202975 3.195762 3.001356 7.406606 3.433567 1.873866 2.400312 0.978594 0.000000 7.966144 7.674624 8.904197 5.078320 6.472181 0.962923 8.049754 7.917207 4.676515 3.711081 8.997314 5.370825 6.078367 6.870392 4.994708 5.350492 0.000000 8.676711 8.317829 9.618363 5.870275 7.369798 1.544724 8.324365 8.092723 5.377972 4.392126 9.281534 5.974264 6.923572 7.673659 5.641228 6.097428 0.963256 0.000000 5.384060 5.049554 6.333858 2.857697 4.550254 3.402900 5.905176 6.004367 2.455454 1.394676 6.825908 2.937956 3.883938 4.491690 2.804734 3.116556 2.706416 3.316955 0.000000 5.199460 4.985444 6.160742 3.005044 4.268028 3.855569 6.348402 6.539693 2.883951 1.952497 7.239643 3.289804 3.597048 4.226097 1.942188 2.422991 3.170776 3.789321 0.972705 0.000000 6.298267 5.985615 7.243907 3.566955 5.144902 2.444129 6.638327 6.639524 3.158204 2.116622 7.575501 3.768140 4.599334 5.303051 3.517338 3.849864 1.725036 2.388864 0.982296 1.603391 0.000000 3.889355 3.419564 4.670148 3.960664 5.153402 7.017562 4.649701 5.077326 3.821590 3.622632 5.347533 3.229745 4.208065 4.053902 2.834872 3.241865 6.219669 6.602756 3.665846 3.328505 4.583513 0.000000 4.360019 3.943434 5.032135 4.864194 5.850425 7.819080 5.096151 5.531097 4.771152 4.577882 5.701050 4.142496 4.931715 4.694168 3.404629 3.871885 6.992260 7.318600 4.530450 4.113974 5.410565 0.961759 0.000000 3.885577 3.619660 4.738590 3.638397 4.567358 6.528480 5.416508 5.847294 3.667531 3.354768 6.142318 3.314082 3.665790 3.676138 1.889794 2.398469 5.771843 6.231890 3.251819 2.702080 4.148399 0.974460 1.562322 0.000000 2.777185 1.878495 3.444928 2.893976 4.623526 7.197670 2.722225 3.384467 2.542736 3.062928 3.389466 1.524138 3.743500 3.358806 4.191196 4.019460 6.576516 7.076169 4.009110 4.191075 4.921258 2.664012 3.380469 3.134804 0.000000 3.524073 2.559976 4.033375 3.689643 5.529739 7.659892 1.739632 2.438033 3.175204 3.680683 2.443046 2.162402 4.679187 4.274589 5.091183 4.978793 7.023338 7.436582 4.598783 4.904591 5.447683 3.255391 3.863034 3.889903 0.982634 0.000000 3.059362 2.276112 3.789189 3.239929 4.828618 7.138853 3.186901 3.756513 2.941515 3.162753 3.882477 2.036470 3.883760 3.555317 3.677218 3.699092 6.431648 6.879248 3.796517 3.818831 4.746770 1.702389 2.404224 2.306492 0.989590 1.602912 0.000000 4.891582 5.067997 5.741616 4.039431 3.926391 5.952634 7.645020 8.073234 4.465216 3.983919 8.392858 4.661844 3.405295 3.878815 0.963669 1.560389 5.403251 6.025091 3.542651 2.598306 4.112289 3.475936 3.851010 2.502128 5.094014 5.995586 4.526132 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:-2.5027,-1.9712,-.5899;-2.5912,-1.0146,-.418;-3.3661,-2.3232,-.8241;.2189,-.6947,-1.5039;.2761,-3.0332,-1.7825;5.2107,1.3674,-1.1693;-3.2665,2.9993,-.1753;-2.9077,3.8901,-.1037;.248,.2938,-1.3961;1.1001,.5141,-.7922;-4.2149,3.0952,-.3117;-.6114,.5543,-.8918;.0376,-2.3566,-1.1387;-.9444,-2.4116,-.9931;1.2934,-1.7471,1.2975;.9145,-2.1844,.5084;4.6462,1.5387,-.4082;5.025,2.2959,.0512;2.1444,.653,.1218;2.1872,-.1312,.6957;3.0504,.9601,-.1011;-.7373,-.0314,2.2819;-1.1146,-.2087,3.1486;-.0364,-.69,2.1255;-1.8619,.6721,-.0284;-2.3691,1.5124,-.0742;-1.5683,.5287,.9057;1.7324,-2.4321,1.8139; 0.7572247 0.4553306 0.3673627 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.07D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 2.35479880e-01 7.03198219e-02 -4.09974116e-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 0.000307316 -0.002371970 0.000757477 -0.003514313 0.001182299 0.001415861 0.000771440 0.002822542 -0.002757315 -0.000174745 0.000192664 0.000655989 0.003018556 -0.000026581 -0.000116201 0.001699183 0.002636355 0.002905304 0.003097078 -0.001247389 -0.000377688 -0.003670715 -0.001657563 0.001617669 0.000038628 0.000798540 -0.000041244 0.000484768 0.001980487 -0.001014008 -0.000782728 0.003805287 -0.001124571 0.001394628 -0.000108946 0.001270658 -0.002091686 -0.002219042 0.001495049 0.001270120 0.000414599 -0.000881528 -0.004932037 0.002084435 0.003099740 0.003273168 0.002322945 -0.000885989 -0.000507032 0.000421614 -0.003387710 -0.000959894 -0.003334517 0.002186195 -0.000762939 -0.000552214 0.000604721 0.000694120 -0.002214338 -0.002311152 -0.000243388 -0.000750594 0.000466709 -0.000780444 0.002052691 0.002425411 -0.001239553 -0.001657082 -0.003775860 0.002700593 -0.002687948 0.000676434 0.000481557 0.000645649 -0.001592971 -0.000107474 -0.000026608 -0.000224937 -0.000923995 0.000731536 -0.000063966 0.001459788 -0.003236853 -0.001022076 0.004932037 0.001875071 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.657319792072 -688.657321304060 -0.000001511988 -688.657321312574 -0.000000008514 -688.657321319644 -0.000000007070 -688.657321320153 -0.000000000509 -688.657321320193 -0.000000000040 -688.657321320 6 6.864453710209e+02 -2.792645453294e+03 8.295303877548e+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) PT9186.800S Tue Aug 1 12:12:06 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 -0.620098 0.346954 0.307949 0.347537 0.337641 0.298510 -0.619010 0.304703 -0.537849 0.473518 0.308015 0.462480 -0.740370 0.415070 -0.676234 0.351016 -0.594120 0.303218 -0.720567 0.344304 0.494053 -0.628554 0.290971 0.365018 -0.911250 0.529891 0.439400 0.327800 1.00000 -19.30223 -19.27649 -19.27079 -19.26493 -19.26488 -19.25688 -19.25574 -19.25267 -19.24647 -1.20968 -1.16647 -1.15936 -1.15681 -1.15496 -1.14639 -1.14091 -1.13620 -1.12864 -0.71038 -0.70602 -0.69329 -0.68473 -0.67876 -0.67628 -0.67485 -0.67418 -0.66536 -0.66058 -0.58370 -0.56522 -0.55620 -0.54510 -0.53570 -0.51987 -0.51630 -0.50461 -0.49757 -0.47846 -0.46819 -0.46288 -0.45732 -0.45637 -0.45589 -0.44739 -0.44020 -0.12303 -0.09855 -0.09399 -0.08185 -0.07056 -0.05422 -0.04484 -0.01855 -0.01549 -0.01150 -0.00615 -0.00109 0.00040 0.00907 0.01826 0.02123 0.02644 0.03343 0.04224 0.04905 0.05283 0.05975 0.06478 0.07167 0.07521 0.08154 0.08643 0.09478 0.09953 0.10822 0.10891 0.11399 0.11532 0.12503 0.13066 0.13972 0.14425 0.14791 0.15098 0.15593 0.16651 0.17197 0.18101 0.18767 0.19532 0.19892 0.21704 0.22644 0.25243 0.26735 0.28429 0.28756 0.32026 0.33110 0.37021 0.37191 0.37431 0.38441 0.39231 0.40159 0.40365 0.41375 0.41696 0.42511 0.44025 0.44917 0.46966 0.48757 0.49687 0.50823 0.52993 0.54037 0.54895 0.56438 0.77497 0.78944 0.79069 0.79804 0.80723 0.82752 0.83815 0.84480 0.85966 0.86103 0.86704 0.88580 0.88986 0.90576 0.91384 0.92079 0.92636 0.93591 0.94035 0.94941 0.95219 0.95974 0.97092 0.98029 0.99822 1.02001 1.05869 1.07146 1.09179 1.12712 1.12814 1.13200 1.14940 1.15130 1.16262 1.17283 1.17920 1.18842 1.20337 1.22571 1.25242 1.27167 1.28067 1.28467 1.28946 1.30639 1.31600 1.33654 1.35436 1.36370 1.37451 1.38288 1.40101 1.42015 1.43006 1.44374 1.46215 1.47451 1.49942 1.50696 1.51747 1.52207 1.54402 1.55591 1.58245 1.59743 1.62053 1.63902 1.67442 1.70498 1.73602 1.78356 1.80085 1.85146 1.85430 1.88757 1.90028 1.91963 1.92584 1.95430 1.95532 2.03698 2.06212 2.10517 2.12015 2.13824 2.14561 2.17815 2.18519 2.22301 2.23592 2.24906 2.25196 2.26506 2.29206 2.33591 2.35693 2.38921 2.42058 2.43930 2.44260 2.46947 2.51091 2.54320 2.57710 2.59542 2.62186 2.64445 2.66486 2.69320 2.71312 2.75024 2.93147 2.94083 2.95375 2.95727 2.97543 2.99848 3.00327 3.00631 3.00714 3.00769 3.02202 3.02936 3.03656 3.04034 3.05142 3.10860 3.14075 3.15593 3.16082 3.16764 3.19067 3.19161 3.19567 3.21355 3.23904 3.25029 3.46976 3.55975 3.56246 3.56521 3.58186 3.59268 3.60937 3.61515 3.62753 3.70705 3.71861 3.73417 3.73709 3.77461 3.78025 3.78855 3.80648 3.82977 3.84139 4.80313 4.80487 4.82830 4.84763 4.85257 4.87105 4.88852 4.92370 5.00400 5.19846 5.23770 5.24781 5.25689 5.26257 5.30368 5.33181 5.35027 5.49070 5.49342 5.51699 5.52487 5.54232 5.54575 5.56468 5.59518 5.60819 5.73663 49.71875 49.73139 49.74671 49.75604 49.76457 49.78621 49.79466 49.82022 49.84310 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 -0.669431 0.356262 0.334860 0.362362 0.342865 0.309287 -0.626786 0.307780 -0.536257 0.478385 0.307161 0.454985 -0.734691 0.413909 -0.678672 0.353110 -0.619706 0.304959 -0.767943 0.352223 0.532907 -0.667033 0.316835 0.363247 -0.893909 0.539972 0.435065 0.328253 1.00000 2.93575875e-01 4.12964136e-02 -2.00373073e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7462 0.1050 -0.5093 0.9095 7.4424 -18.6005 -45.0634 -3.2948 -1.7665 0.4502 26.1829 0.1400 -26.3229 -3.2948 -1.7665 0.4502 73.8278 38.4247 31.8554 -29.4036 112.1906 -38.8624 7.9263 -30.6155 -16.0949 -13.5311 -420.0978 -537.6915 -355.5430 225.8264 -95.5053 -195.0548 39.3130 -51.2891 -10.5043 -19.5427 -338.1941 -202.5422 -37.2038 55.4871 2.0189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6573213 6.978E-9 9.237E-6 -0.6461807,-4.6282561,5.2744369,-13.48001,2.4543328,-13.2758974 C01 [X(H19O9)] 0.1821364 -0.0176665 0.3074992 -0.000007539 -0.000012049 0.000003354 0.000001165 0.000006608 -0.000005108 -0.000001581 0.000007771 0.000001842 0.000007310 -0.000012834 0.000005972 0.000000993 -0.000009309 -0.000005362 -0.000000023 -0.000001210 0.000001152 0.000007026 -0.000002963 -0.000006196 -0.000002386 0.000002613 0.000002058 -0.000008928 0.000027516 -0.000019195 -0.000000519 -0.000031065 0.000009242 -0.000006650 0.000002700 0.000003656 0.000001018 -0.000000537 0.000012615 -0.000011779 0.000020469 0.000001787 0.000010323 -0.000003240 0.000007036 -0.000014196 -0.000014302 -0.000005346 0.000010605 -0.000004134 0.000004228 -0.000014143 0.000001835 -0.000016925 0.000008359 -0.000002520 0.000008913 -0.000004995 0.000021640 -0.000002246 0.000004172 0.000009006 -0.000002369 0.000010254 -0.000007767 0.000009604 -0.000012220 0.000009280 -0.000004550 0.000005302 -0.000008691 0.000001039 0.000006551 0.000001791 -0.000000944 -0.000004299 -0.000001613 -0.000018458 0.000005487 -0.000001987 0.000011375 0.000005392 0.000000908 0.000005552 0.000005301 0.000002083 -0.000002726 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:.9071,1.5107,-2.713;.0518,1.6561,-2.2661;.9837,2.1332,-3.4416;1.4125,.839,.3145;3.3701,.4733,-.944;1.4887,-1.9815,4.932;-3.3953,2.8144,-.4216;-3.983,2.7477,.3383;.6099,.9687,.8876;.4342,.0423,1.388;-3.7443,3.5185,-.9781;-.1716,1.1711,.2479;2.4242,.2877,-.9507;2.029,.7636,-1.7291;1.1291,-2.1832,-.6322;1.7424,-1.4554,-.86;.7478,-2.1742,4.3479;.0643,-2.5779,4.8935;.2273,-1.2551,1.8561;.5392,-1.8979,1.1961;.4427,-1.5676,2.7621;-1.4494,-1.2928,-1.4036;-1.9108,-1.7605,-2.106;-.6056,-1.7545,-1.2473;-1.1773,1.3069,-.8891;-1.982,1.8458,-.7231;-1.4543,.3867,-1.1255;1.5409,-3.001,-.9325; Gaussian 16 GINC-CIBELES2-168 LAMSABHI Optimization basicity/ CONF150 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:.9071,1.5107,-2.713;.0518,1.6561,-2.2661;.9837,2.1332,-3.4416;1.4125,.839,.3145;3.3701,.4733,-.944;1.4887,-1.9815,4.932;-3.3953,2.8144,-.4216;-3.983,2.7477,.3383;.6099,.9687,.8876;.4342,.0423,1.388;-3.7443,3.5185,-.9781;-.1716,1.1711,.2479;2.4242,.2877,-.9507;2.029,.7636,-1.7291;1.1291,-2.1832,-.6322;1.7424,-1.4554,-.86;.7478,-2.1742,4.3479;.0643,-2.5779,4.8935;.2273,-1.2551,1.8561;.5392,-1.8979,1.1961;.4427,-1.5676,2.7621;-1.4494,-1.2928,-1.4036;-1.9108,-1.7605,-2.106;-.6056,-1.7545,-1.2473;-1.1773,1.3069,-.8891;-1.982,1.8458,-.7231;-1.4543,.3867,-1.1255;1.5409,-3.001,-.9325; Optimization basicity/ CONF150 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/CONF150/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 15 15 17 17 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 10 12 19 25 14 16 16 20 24 28 18 21 20 21 23 24 27 26 27 0.9759 0.9614 1.6688 0.9948 1.7112 0.9639 0.9629 0.963 0.963 1.7396 1.0674 1.03 1.3947 1.5241 0.9943 1.8739 0.9786 1.9422 1.8898 0.9637 0.9633 1.725 0.9727 0.9823 0.9618 0.9745 1.7024 0.9826 0.9896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 3 9 8 8 11 4 4 10 4 4 4 5 5 14 16 16 16 20 20 24 13 6 6 18 10 10 20 15 23 23 24 12 12 26 1 1 1 4 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 16 17 17 17 19 19 19 20 22 22 22 25 25 25 3 14 14 13 11 26 26 10 12 12 5 14 16 14 16 16 20 24 28 24 28 28 15 18 21 21 20 21 21 19 24 27 27 26 27 27 108.6867 112.7018 133.0919 160.9148 106.5871 126.4454 126.9675 106.8443 106.2571 109.6843 120.8586 100.9324 92.795 107.6589 122.3968 109.7891 107.4698 109.32 106.9071 89.6708 123.2142 118.9075 158.6024 106.6359 128.5598 122.8576 109.8426 124.9612 110.1984 146.4332 107.5852 126.7048 116.342 117.5933 106.266 108.7291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 9 9 1 17 15 7 22 9 9 1 17 15 7 22 10 12 14 21 24 26 27 10 12 14 21 24 26 27 19 25 13 19 22 25 25 19 25 13 19 22 25 25 8 14 12 5 1 6 5 8 14 12 5 1 6 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 181.1991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.1956 161.2196 182.762 170.5006 179.8646 163.4212 170.7931 174.9245 175.0043 178.0763 194.5386 180.7509 184.4613 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 3 3 3 13 13 9 9 9 8 8 11 11 4 4 12 12 4 4 10 10 4 5 14 20 24 28 16 24 28 16 16 20 20 28 28 6 6 18 18 10 21 23 23 24 24 1 1 1 1 1 1 4 4 4 4 4 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 19 19 22 22 22 22 13 13 13 13 13 13 9 9 13 13 13 25 25 25 25 19 19 19 19 25 25 25 25 16 16 16 16 16 16 20 20 20 22 22 22 22 22 22 19 19 19 19 20 20 25 25 25 25 4 5 16 4 5 16 10 12 5 14 16 12 27 12 27 20 21 20 21 26 27 26 27 15 15 15 13 13 13 19 19 19 23 27 23 27 23 27 10 20 10 20 15 15 12 26 12 26 -19.8754 -145.8774 73.0847 127.771 1.769 -139.2689 69.5147 -47.5427 -171.896 69.724 -41.0484 -49.4058 71.4523 130.342 -108.7999 -30.7371 102.689 81.5792 -144.9947 -151.5884 85.3953 96.3302 -26.6861 17.0408 146.7708 -85.6305 -41.6517 54.3152 -175.7476 43.4755 -66.7086 168.259 115.3372 -34.1382 -137.5711 72.9535 -9.0875 -158.5629 -39.3816 96.4129 122.9279 -101.2776 -12.7759 -154.2079 -172.6768 60.2381 -33.6373 -160.7224 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00012 0.00028 0.00030 0.00050 0.00053 0.00080 0.00095 0.00096 0.00151 0.00180 0.00207 0.00308 0.00372 0.00524 0.00531 0.00596 0.00671 0.00778 0.00826 0.00837 0.00903 0.01053 0.01080 0.01146 0.01196 0.01241 0.01252 0.01346 0.01383 0.01414 0.01567 0.01620 0.01801 0.01846 0.01972 0.02003 0.02064 0.02166 0.02230 0.02306 0.02672 0.02922 0.02971 0.03474 0.03838 0.04032 0.04654 0.05364 0.06145 0.06281 0.06538 0.07062 0.07255 0.07548 0.10264 0.10374 0.11914 0.13024 0.27287 0.33720 0.36052 0.42470 0.43481 0.45049 0.46361 0.47113 0.47260 0.47826 0.48677 0.53310 0.53464 0.53502 0.53545 0.54037 0.54061 0.54165 0.54228 0.56339 Angle between quadratic step and forces= 78.25 degrees. 1 2 3 0.00148907 0.00000425 0.00000000 0.00000442 0.00000096 0.00000096 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.84413 1.81670 3.15354 1.87987 3.23371 1.82156 1.81966 1.81977 1.81976 3.28743 2.01710 1.94637 2.63556 2.88020 1.87889 3.54109 1.84928 3.67020 3.57119 1.82107 1.82029 3.25984 1.83815 1.85627 1.81746 1.84146 3.21705 1.85691 1.87005 1.89694 1.96702 2.32289 2.80849 1.86030 2.20689 2.21600 1.86479 1.85454 1.91435 2.10938 1.76160 1.61958 1.87900 2.13623 1.91618 1.87570 1.90799 1.86588 1.56505 2.15049 2.07533 2.76813 1.86115 2.24379 2.14427 1.91712 2.18099 1.92332 2.55574 1.87772 2.21142 2.03055 2.05239 1.85469 1.89768 3.16252 2.97047 2.81381 3.18980 2.97580 3.13923 2.85224 2.98090 3.05301 3.05440 3.10802 3.39534 3.15470 3.21946 -0.34689 -2.54604 1.27557 2.23002 0.03087 -2.43070 1.21326 -0.82978 -3.00015 1.21691 -0.71643 -0.86229 1.24708 2.27490 -1.89892 -0.53646 1.79226 1.42383 -2.53063 -2.64572 1.49043 1.68128 -0.46576 0.29742 2.56163 -1.49453 -0.72696 0.94798 -3.06737 0.75879 -1.16429 2.93667 2.01301 -0.59582 -2.40107 1.27328 -0.15861 -2.76745 -0.68734 1.68272 2.14550 -1.76763 -0.22298 -2.69144 -3.01378 1.05135 -0.58708 -2.80514 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00038 -0.00058 0.00595 0.00577 0.00662 0.00645 -0.00034 -0.00088 -0.00040 -0.00093 -0.00019 0.00001 0.00002 0.00022 0.00070 0.00132 0.00049 -0.00021 -0.00035 -0.00029 -0.00018 0.00010 -0.00037 0.00037 -0.00033 -0.00007 -0.00077 0.00044 -0.00025 0.00030 -0.00039 0.00131 0.00062 0.00021 0.00063 -0.00026 0.00002 0.00010 0.00038 0.00002 0.00003 0.00013 -0.00002 0.00011 -0.00000 0.00001 0.00001 0.00001 0.00020 0.00048 -0.00017 -0.00104 0.00065 0.00002 0.00032 0.00002 -0.00067 -0.00004 0.00000 0.00000 -0.00060 0.00004 0.00007 0.00000 0.00000 0.00017 -0.00002 -0.00003 -0.00026 -0.00060 -0.00161 -0.00035 -0.00007 -0.00017 0.00024 -0.00017 0.00001 0.00000 0.00072 0.00007 0.00031 -0.00000 -0.00102 0.00012 -0.00044 -0.00026 -0.00000 0.00011 0.00031 0.00019 -0.00020 -0.00005 -0.00051 0.00078 -0.00021 -0.00010 -0.00004 0.00090 -0.00009 0.00042 -0.00004 -0.00031 0.00002 -0.00001 0.00013 -0.00008 0.00038 -0.00022 0.00028 0.00006 -0.00005 -0.00002 0.00000 -0.00021 -0.00009 -0.00006 0.00003 -0.00022 0.00034 -0.00076 0.00076 -0.00623 -0.00733 -0.00581 0.00035 0.00042 0.00007 -0.00038 -0.00058 0.00595 0.00577 0.00662 0.00645 -0.00034 -0.00088 -0.00040 -0.00093 -0.00019 0.00001 0.00002 0.00022 0.00070 0.00132 0.00049 -0.00021 -0.00035 -0.00029 -0.00018 0.00010 -0.00037 0.00037 -0.00033 -0.00007 -0.00077 0.00044 -0.00025 0.00030 -0.00039 0.00131 0.00062 0.00021 0.00063 -0.00026 0.00002 0.00010 0.00038 1.84416 1.81673 3.15367 1.87984 3.23382 1.82155 1.81967 1.81977 1.81977 3.28763 2.01758 1.94620 2.63452 2.88085 1.87892 3.54142 1.84929 3.66954 3.57115 1.82107 1.82029 3.25925 1.83819 1.85634 1.81746 1.84146 3.21721 1.85689 1.87003 1.89668 1.96642 2.32128 2.80815 1.86023 2.20672 2.21624 1.86462 1.85454 1.91435 2.11010 1.76167 1.61989 1.87900 2.13521 1.91630 1.87527 1.90773 1.86588 1.56516 2.15081 2.07552 2.76793 1.86110 2.24328 2.14505 1.91690 2.18088 1.92328 2.55664 1.87763 2.21184 2.03051 2.05208 1.85471 1.89767 3.16265 2.97039 2.81420 3.18958 2.97607 3.13929 2.85219 2.98088 3.05301 3.05419 3.10793 3.39528 3.15473 3.21924 -0.34655 -2.54680 1.27633 2.22380 0.02355 -2.43651 1.21361 -0.82935 -3.00008 1.21653 -0.71701 -0.85635 1.25285 2.28151 -1.89247 -0.53681 1.79138 1.42343 -2.53157 -2.64591 1.49044 1.68130 -0.46554 0.29812 2.56296 -1.49404 -0.72717 0.94763 -3.06766 0.75861 -1.16418 2.93631 2.01338 -0.59615 -2.40114 1.27251 -0.15816 -2.76769 -0.68704 1.68233 2.14681 -1.76701 -0.22277 -2.69081 -3.01404 1.05138 -0.58699 -2.80475 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.005899 0.001490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.765942e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 588.0358148767 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) -0.0234416782 0.000000 0.975874 0.000000 0.961355 1.574070 0.000000 3.141992 3.029593 3.995855 0.000000 3.204978 3.762684 3.832543 2.355732 0.000000 8.424870 8.191956 9.343526 5.411267 6.640167 0.000000 5.045868 4.077575 5.362813 5.249683 7.178032 8.689873 0.000000 5.895262 4.924917 6.271636 5.723281 7.802935 8.567758 0.962978 0.000000 3.653290 3.275650 4.498658 0.994783 3.349479 5.082535 4.600222 4.955957 0.000000 4.381534 4.012826 5.291364 1.656599 3.774055 4.215137 5.061975 5.285124 1.067403 0.000000 5.355064 4.420207 5.508316 5.953454 7.738816 9.620962 0.962976 1.544054 5.379733 5.928059 0.000000 3.169517 2.570098 3.984050 1.619910 3.801441 5.885178 3.679808 4.125664 1.029974 1.714885 4.447233 0.000000 2.627334 3.038232 3.418389 1.711205 0.963926 6.374188 6.366397 6.983290 2.671185 3.080625 6.963456 2.992556 0.000000 1.668781 2.234763 2.429206 2.135914 1.580880 7.224781 5.944650 6.660041 2.983890 3.574975 6.440894 2.986229 0.994268 0.000000 4.245394 4.309267 5.152119 3.179602 3.489365 5.579441 6.744628 7.168642 3.537455 3.084980 7.508577 3.703727 2.807799 3.270531 0.000000 3.595707 3.810059 4.485342 2.598522 2.525084 5.821301 6.694724 7.202975 3.195762 3.001356 7.406606 3.433567 1.873866 2.400312 0.978594 0.000000 7.966144 7.674624 8.904197 5.078320 6.472181 0.962923 8.049754 7.917207 4.676515 3.711081 8.997314 5.370825 6.078367 6.870392 4.994708 5.350492 0.000000 8.676711 8.317829 9.618363 5.870275 7.369798 1.544724 8.324365 8.092723 5.377972 4.392126 9.281534 5.974264 6.923572 7.673659 5.641228 6.097428 0.963256 0.000000 5.384060 5.049554 6.333858 2.857697 4.550254 3.402900 5.905176 6.004367 2.455454 1.394676 6.825908 2.937956 3.883938 4.491690 2.804734 3.116556 2.706416 3.316955 0.000000 5.199460 4.985444 6.160742 3.005044 4.268028 3.855569 6.348402 6.539693 2.883951 1.952497 7.239643 3.289804 3.597048 4.226097 1.942188 2.422991 3.170776 3.789321 0.972705 0.000000 6.298267 5.985615 7.243907 3.566955 5.144902 2.444129 6.638327 6.639524 3.158204 2.116622 7.575501 3.768140 4.599334 5.303051 3.517338 3.849864 1.725036 2.388864 0.982296 1.603391 0.000000 3.889355 3.419564 4.670148 3.960664 5.153402 7.017562 4.649701 5.077326 3.821590 3.622632 5.347533 3.229745 4.208065 4.053902 2.834872 3.241865 6.219669 6.602756 3.665846 3.328505 4.583513 0.000000 4.360019 3.943434 5.032135 4.864194 5.850425 7.819080 5.096151 5.531097 4.771152 4.577882 5.701050 4.142496 4.931715 4.694168 3.404629 3.871885 6.992260 7.318600 4.530450 4.113974 5.410565 0.961759 0.000000 3.885577 3.619660 4.738590 3.638397 4.567358 6.528480 5.416508 5.847294 3.667531 3.354768 6.142318 3.314082 3.665790 3.676138 1.889794 2.398469 5.771843 6.231890 3.251819 2.702080 4.148399 0.974460 1.562322 0.000000 2.777185 1.878495 3.444928 2.893976 4.623526 7.197670 2.722225 3.384467 2.542736 3.062928 3.389466 1.524138 3.743500 3.358806 4.191196 4.019460 6.576516 7.076169 4.009110 4.191075 4.921258 2.664012 3.380469 3.134804 0.000000 3.524073 2.559976 4.033375 3.689643 5.529739 7.659892 1.739632 2.438033 3.175204 3.680683 2.443046 2.162402 4.679187 4.274589 5.091183 4.978793 7.023338 7.436582 4.598783 4.904591 5.447683 3.255391 3.863034 3.889903 0.982634 0.000000 3.059362 2.276112 3.789189 3.239929 4.828618 7.138853 3.186901 3.756513 2.941515 3.162753 3.882477 2.036470 3.883760 3.555317 3.677218 3.699092 6.431648 6.879248 3.796517 3.818831 4.746770 1.702389 2.404224 2.306492 0.989590 1.602912 0.000000 4.891582 5.067997 5.741616 4.039431 3.926391 5.952634 7.645020 8.073234 4.465216 3.983919 8.392858 4.661844 3.405295 3.878815 0.963669 1.560389 5.403251 6.025091 3.542651 2.598306 4.112289 3.475936 3.851010 2.502128 5.094014 5.995586 4.526132 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:-2.5027,-1.9712,-.5899;-2.5912,-1.0146,-.418;-3.3661,-2.3232,-.8241;.2189,-.6947,-1.5039;.2761,-3.0332,-1.7825;5.2107,1.3674,-1.1693;-3.2665,2.9993,-.1753;-2.9077,3.8901,-.1037;.248,.2938,-1.3961;1.1001,.5141,-.7922;-4.2149,3.0952,-.3117;-.6114,.5543,-.8918;.0376,-2.3566,-1.1387;-.9444,-2.4116,-.9931;1.2934,-1.7471,1.2975;.9145,-2.1844,.5084;4.6462,1.5387,-.4082;5.025,2.2959,.0512;2.1444,.653,.1218;2.1872,-.1312,.6957;3.0504,.9601,-.1011;-.7373,-.0314,2.2819;-1.1146,-.2087,3.1486;-.0364,-.69,2.1255;-1.8619,.6721,-.0284;-2.3691,1.5124,-.0742;-1.5683,.5287,.9057;1.7324,-2.4321,1.8139; 0.7572247 0.4553306 0.3673627 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= 2.07D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657321320192 -688.657321320 1 6.864453627266e+02 -2.792645426418e+03 8.295303691724e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.61D+01 1.23D+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= 1.57D+00 1.68D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.24D-02 9.81D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.84D-05 6.09D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.04D-08 2.17D-05. 44 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.48D-11 4.16D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.42D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 467 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.591 -0.287 75.606 0.507 1.122 68.904 91.236 -0.437 87.479 0.286 1.799 82.428 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3793S Tue Aug 1 12:20:01 2023 -19.30223 -19.27649 -19.27079 -19.26493 -19.26488 -19.25688 -19.25574 -19.25267 -19.24647 -1.20968 -1.16647 -1.15936 -1.15681 -1.15496 -1.14639 -1.14091 -1.13620 -1.12864 -0.71038 -0.70602 -0.69329 -0.68473 -0.67876 -0.67628 -0.67485 -0.67418 -0.66536 -0.66058 -0.58370 -0.56522 -0.55620 -0.54510 -0.53570 -0.51987 -0.51630 -0.50461 -0.49757 -0.47846 -0.46819 -0.46288 -0.45732 -0.45637 -0.45589 -0.44739 -0.44020 -0.12303 -0.09855 -0.09399 -0.08185 -0.07056 -0.05422 -0.04484 -0.01855 -0.01549 -0.01150 -0.00615 -0.00109 0.00040 0.00907 0.01826 0.02123 0.02644 0.03343 0.04224 0.04905 0.05283 0.05975 0.06478 0.07167 0.07521 0.08154 0.08643 0.09478 0.09953 0.10822 0.10891 0.11399 0.11532 0.12503 0.13066 0.13972 0.14425 0.14791 0.15098 0.15593 0.16651 0.17197 0.18101 0.18767 0.19532 0.19892 0.21704 0.22644 0.25243 0.26735 0.28429 0.28756 0.32026 0.33110 0.37021 0.37191 0.37431 0.38441 0.39231 0.40159 0.40365 0.41375 0.41696 0.42511 0.44025 0.44917 0.46966 0.48757 0.49687 0.50823 0.52993 0.54037 0.54895 0.56438 0.77497 0.78944 0.79069 0.79804 0.80723 0.82752 0.83815 0.84480 0.85966 0.86103 0.86704 0.88580 0.88986 0.90576 0.91384 0.92079 0.92636 0.93591 0.94035 0.94941 0.95219 0.95974 0.97092 0.98029 0.99822 1.02001 1.05869 1.07146 1.09179 1.12712 1.12814 1.13200 1.14940 1.15130 1.16262 1.17283 1.17920 1.18842 1.20337 1.22571 1.25242 1.27167 1.28067 1.28467 1.28946 1.30639 1.31600 1.33654 1.35436 1.36370 1.37451 1.38288 1.40101 1.42015 1.43006 1.44374 1.46215 1.47451 1.49942 1.50696 1.51747 1.52207 1.54402 1.55591 1.58245 1.59743 1.62053 1.63902 1.67442 1.70498 1.73602 1.78356 1.80085 1.85146 1.85430 1.88757 1.90028 1.91963 1.92584 1.95430 1.95532 2.03698 2.06212 2.10517 2.12015 2.13824 2.14561 2.17815 2.18519 2.22301 2.23592 2.24906 2.25196 2.26506 2.29206 2.33591 2.35693 2.38921 2.42058 2.43930 2.44260 2.46947 2.51091 2.54320 2.57710 2.59542 2.62186 2.64445 2.66486 2.69320 2.71312 2.75024 2.93147 2.94083 2.95375 2.95727 2.97543 2.99848 3.00327 3.00631 3.00714 3.00769 3.02202 3.02936 3.03656 3.04034 3.05142 3.10860 3.14075 3.15593 3.16082 3.16764 3.19067 3.19161 3.19567 3.21355 3.23904 3.25029 3.46976 3.55975 3.56246 3.56521 3.58186 3.59268 3.60937 3.61515 3.62753 3.70705 3.71861 3.73417 3.73709 3.77461 3.78025 3.78855 3.80648 3.82977 3.84139 4.80313 4.80487 4.82830 4.84763 4.85257 4.87105 4.88852 4.92370 5.00400 5.19846 5.23770 5.24781 5.25689 5.26257 5.30368 5.33181 5.35027 5.49070 5.49342 5.51699 5.52487 5.54232 5.54575 5.56468 5.59518 5.60819 5.73663 49.71875 49.73139 49.74671 49.75604 49.76457 49.78621 49.79466 49.82022 49.84310 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 -0.669430 0.356262 0.334860 0.362362 0.342865 0.309287 -0.626786 0.307780 -0.536256 0.478385 0.307161 0.454985 -0.734691 0.413909 -0.678672 0.353110 -0.619706 0.304959 -0.767943 0.352223 0.532907 -0.667033 0.316835 0.363247 -0.893909 0.539972 0.435065 0.328253 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 0.021691 -0.011845 0.759475 0.022083 0.002691 -0.005460 0.117187 0.013050 0.081128 1.00000 2.93576112e-01 4.12968281e-02 -2.00372896e-01 8.25909734e+01 -2.86930888e-01 7.56062845e+01 5.06945415e-01 1.12247720e+00 6.89040585e+01 -3.4927 -2.0405 -0.8546 -0.0011 0.0008 0.0008 22.8022 30.7589 43.2965 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 22.7987 30.7580 43.2965 44.2340 55.3176 60.0569 61.1699 72.5648 83.0707 87.9315 95.4522 110.2340 144.4557 156.7609 167.0886 176.4082 178.1525 191.6725 198.1720 214.9751 217.2900 245.6449 261.8675 285.9289 291.4670 305.0913 312.5090 363.9808 375.8745 398.1915 438.0276 447.4795 469.8074 510.4071 540.1016 556.5232 612.7228 642.7642 694.8332 741.3401 781.1917 805.2026 818.7880 835.9259 908.7400 919.2940 957.5108 1132.7783 1463.7205 1611.1706 1628.9907 1636.2121 1637.9985 1645.1543 1660.0128 1661.8717 1675.2053 1732.5613 1798.2803 2094.0022 2664.1914 3228.6699 3310.1978 3357.8582 3477.9338 3485.4643 3560.7310 3609.0380 3626.8951 3686.8976 3815.8142 3817.0578 3854.5565 3861.9444 3887.9141 3893.7391 3912.6070 3913.6932 4.8189 4.2333 4.6647 4.3077 2.2968 1.6127 5.0177 4.4976 5.1488 3.5423 1.1657 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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:.9071,1.5107,-2.713;.0518,1.6561,-2.2661;.9837,2.1332,-3.4416;1.4125,.839,.3145;3.3701,.4733,-.944;1.4887,-1.9815,4.932;-3.3953,2.8144,-.4216;-3.983,2.7477,.3383;.6099,.9687,.8876;.4342,.0423,1.388;-3.7443,3.5185,-.9781;-.1716,1.1711,.2479;2.4242,.2877,-.9507;2.029,.7636,-1.7291;1.1291,-2.1832,-.6322;1.7424,-1.4554,-.86;.7478,-2.1742,4.3479;.0643,-2.5779,4.8935;.2273,-1.2551,1.8561;.5392,-1.8979,1.1961;.4427,-1.5676,2.7621;-1.4494,-1.2928,-1.4036;-1.9108,-1.7605,-2.106;-.6056,-1.7545,-1.2473;-1.1773,1.3069,-.8891;-1.982,1.8458,-.7231;-1.4543,.3867,-1.1255;1.5409,-3.001,-.9325; 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/ CONF150 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 45 588.0358148767 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) -0.0234416782 0.000000 0.975874 0.000000 0.961355 1.574070 0.000000 3.141992 3.029593 3.995855 0.000000 3.204978 3.762684 3.832543 2.355732 0.000000 8.424870 8.191956 9.343526 5.411267 6.640167 0.000000 5.045868 4.077575 5.362813 5.249683 7.178032 8.689873 0.000000 5.895262 4.924917 6.271636 5.723281 7.802935 8.567758 0.962978 0.000000 3.653290 3.275650 4.498658 0.994783 3.349479 5.082535 4.600222 4.955957 0.000000 4.381534 4.012826 5.291364 1.656599 3.774055 4.215137 5.061975 5.285124 1.067403 0.000000 5.355064 4.420207 5.508316 5.953454 7.738816 9.620962 0.962976 1.544054 5.379733 5.928059 0.000000 3.169517 2.570098 3.984050 1.619910 3.801441 5.885178 3.679808 4.125664 1.029974 1.714885 4.447233 0.000000 2.627334 3.038232 3.418389 1.711205 0.963926 6.374188 6.366397 6.983290 2.671185 3.080625 6.963456 2.992556 0.000000 1.668781 2.234763 2.429206 2.135914 1.580880 7.224781 5.944650 6.660041 2.983890 3.574975 6.440894 2.986229 0.994268 0.000000 4.245394 4.309267 5.152119 3.179602 3.489365 5.579441 6.744628 7.168642 3.537455 3.084980 7.508577 3.703727 2.807799 3.270531 0.000000 3.595707 3.810059 4.485342 2.598522 2.525084 5.821301 6.694724 7.202975 3.195762 3.001356 7.406606 3.433567 1.873866 2.400312 0.978594 0.000000 7.966144 7.674624 8.904197 5.078320 6.472181 0.962923 8.049754 7.917207 4.676515 3.711081 8.997314 5.370825 6.078367 6.870392 4.994708 5.350492 0.000000 8.676711 8.317829 9.618363 5.870275 7.369798 1.544724 8.324365 8.092723 5.377972 4.392126 9.281534 5.974264 6.923572 7.673659 5.641228 6.097428 0.963256 0.000000 5.384060 5.049554 6.333858 2.857697 4.550254 3.402900 5.905176 6.004367 2.455454 1.394676 6.825908 2.937956 3.883938 4.491690 2.804734 3.116556 2.706416 3.316955 0.000000 5.199460 4.985444 6.160742 3.005044 4.268028 3.855569 6.348402 6.539693 2.883951 1.952497 7.239643 3.289804 3.597048 4.226097 1.942188 2.422991 3.170776 3.789321 0.972705 0.000000 6.298267 5.985615 7.243907 3.566955 5.144902 2.444129 6.638327 6.639524 3.158204 2.116622 7.575501 3.768140 4.599334 5.303051 3.517338 3.849864 1.725036 2.388864 0.982296 1.603391 0.000000 3.889355 3.419564 4.670148 3.960664 5.153402 7.017562 4.649701 5.077326 3.821590 3.622632 5.347533 3.229745 4.208065 4.053902 2.834872 3.241865 6.219669 6.602756 3.665846 3.328505 4.583513 0.000000 4.360019 3.943434 5.032135 4.864194 5.850425 7.819080 5.096151 5.531097 4.771152 4.577882 5.701050 4.142496 4.931715 4.694168 3.404629 3.871885 6.992260 7.318600 4.530450 4.113974 5.410565 0.961759 0.000000 3.885577 3.619660 4.738590 3.638397 4.567358 6.528480 5.416508 5.847294 3.667531 3.354768 6.142318 3.314082 3.665790 3.676138 1.889794 2.398469 5.771843 6.231890 3.251819 2.702080 4.148399 0.974460 1.562322 0.000000 2.777185 1.878495 3.444928 2.893976 4.623526 7.197670 2.722225 3.384467 2.542736 3.062928 3.389466 1.524138 3.743500 3.358806 4.191196 4.019460 6.576516 7.076169 4.009110 4.191075 4.921258 2.664012 3.380469 3.134804 0.000000 3.524073 2.559976 4.033375 3.689643 5.529739 7.659892 1.739632 2.438033 3.175204 3.680683 2.443046 2.162402 4.679187 4.274589 5.091183 4.978793 7.023338 7.436582 4.598783 4.904591 5.447683 3.255391 3.863034 3.889903 0.982634 0.000000 3.059362 2.276112 3.789189 3.239929 4.828618 7.138853 3.186901 3.756513 2.941515 3.162753 3.882477 2.036470 3.883760 3.555317 3.677218 3.699092 6.431648 6.879248 3.796517 3.818831 4.746770 1.702389 2.404224 2.306492 0.989590 1.602912 0.000000 4.891582 5.067997 5.741616 4.039431 3.926391 5.952634 7.645020 8.073234 4.465216 3.983919 8.392858 4.661844 3.405295 3.878815 0.963669 1.560389 5.403251 6.025091 3.542651 2.598306 4.112289 3.475936 3.851010 2.502128 5.094014 5.995586 4.526132 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:-2.5027,-1.9712,-.5899;-2.5912,-1.0146,-.418;-3.3661,-2.3232,-.8241;.2189,-.6947,-1.5039;.2761,-3.0332,-1.7825;5.2107,1.3674,-1.1693;-3.2665,2.9993,-.1753;-2.9077,3.8901,-.1037;.248,.2938,-1.3961;1.1001,.5141,-.7922;-4.2149,3.0952,-.3117;-.6114,.5543,-.8918;.0376,-2.3566,-1.1387;-.9444,-2.4116,-.9931;1.2934,-1.7471,1.2975;.9145,-2.1844,.5084;4.6462,1.5387,-.4082;5.025,2.2959,.0512;2.1444,.653,.1218;2.1872,-.1312,.6957;3.0504,.9601,-.1011;-.7373,-.0314,2.2819;-1.1146,-.2087,3.1486;-.0364,-.69,2.1255;-1.8619,.6721,-.0284;-2.3691,1.5124,-.0742;-1.5683,.5287,.9057;1.7324,-2.4321,1.8139; 0.7572247 0.4553306 0.3673627 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= 2.07D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657321320189 -688.657321320 1 6.864453752936e+02 -2.792645430137e+03 8.295303603246e+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. PT50.300S Tue Aug 1 12:20:07 2023 -19.30223 -19.27649 -19.27079 -19.26493 -19.26488 -19.25688 -19.25574 -19.25267 -19.24647 -1.20968 -1.16647 -1.15936 -1.15681 -1.15496 -1.14639 -1.14091 -1.13620 -1.12864 -0.71038 -0.70602 -0.69329 -0.68473 -0.67876 -0.67628 -0.67485 -0.67418 -0.66536 -0.66058 -0.58370 -0.56522 -0.55620 -0.54510 -0.53570 -0.51987 -0.51630 -0.50461 -0.49757 -0.47846 -0.46819 -0.46288 -0.45732 -0.45637 -0.45589 -0.44739 -0.44020 -0.12303 -0.09855 -0.09399 -0.08185 -0.07056 -0.05422 -0.04484 -0.01855 -0.01549 -0.01150 -0.00615 -0.00109 0.00040 0.00907 0.01826 0.02123 0.02644 0.03343 0.04224 0.04905 0.05283 0.05975 0.06478 0.07167 0.07521 0.08154 0.08643 0.09478 0.09953 0.10822 0.10891 0.11399 0.11532 0.12503 0.13066 0.13972 0.14425 0.14791 0.15098 0.15593 0.16651 0.17197 0.18101 0.18767 0.19532 0.19892 0.21704 0.22644 0.25243 0.26735 0.28429 0.28756 0.32026 0.33110 0.37021 0.37191 0.37431 0.38441 0.39231 0.40159 0.40365 0.41375 0.41696 0.42511 0.44025 0.44917 0.46966 0.48757 0.49687 0.50823 0.52993 0.54037 0.54895 0.56438 0.77497 0.78944 0.79069 0.79804 0.80723 0.82752 0.83815 0.84480 0.85966 0.86103 0.86704 0.88580 0.88986 0.90576 0.91384 0.92079 0.92636 0.93591 0.94035 0.94941 0.95219 0.95974 0.97092 0.98029 0.99822 1.02001 1.05869 1.07146 1.09179 1.12712 1.12814 1.13200 1.14940 1.15130 1.16262 1.17283 1.17920 1.18842 1.20337 1.22571 1.25242 1.27167 1.28067 1.28467 1.28946 1.30639 1.31600 1.33654 1.35436 1.36370 1.37451 1.38288 1.40101 1.42015 1.43006 1.44374 1.46215 1.47451 1.49942 1.50696 1.51747 1.52207 1.54402 1.55591 1.58245 1.59743 1.62053 1.63902 1.67442 1.70498 1.73602 1.78356 1.80085 1.85146 1.85430 1.88757 1.90028 1.91963 1.92584 1.95430 1.95532 2.03698 2.06212 2.10517 2.12015 2.13824 2.14561 2.17815 2.18519 2.22301 2.23592 2.24906 2.25196 2.26506 2.29206 2.33591 2.35693 2.38921 2.42058 2.43930 2.44260 2.46947 2.51091 2.54320 2.57710 2.59542 2.62186 2.64445 2.66486 2.69320 2.71312 2.75024 2.93147 2.94083 2.95375 2.95727 2.97543 2.99848 3.00327 3.00631 3.00714 3.00769 3.02202 3.02936 3.03656 3.04034 3.05142 3.10860 3.14075 3.15593 3.16082 3.16764 3.19067 3.19161 3.19567 3.21355 3.23904 3.25029 3.46976 3.55975 3.56246 3.56521 3.58186 3.59268 3.60937 3.61515 3.62753 3.70705 3.71861 3.73417 3.73709 3.77461 3.78025 3.78855 3.80648 3.82977 3.84139 4.80313 4.80487 4.82830 4.84763 4.85257 4.87105 4.88852 4.92370 5.00400 5.19846 5.23770 5.24781 5.25689 5.26257 5.30368 5.33181 5.35027 5.49070 5.49342 5.51699 5.52487 5.54232 5.54575 5.56468 5.59518 5.60819 5.73663 49.71875 49.73139 49.74671 49.75604 49.76457 49.78621 49.79466 49.82022 49.84310 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 -0.669431 0.356262 0.334860 0.362362 0.342865 0.309287 -0.626786 0.307780 -0.536257 0.478385 0.307161 0.454985 -0.734691 0.413909 -0.678672 0.353110 -0.619706 0.304959 -0.767943 0.352223 0.532907 -0.667033 0.316835 0.363247 -0.893909 0.539972 0.435065 0.328253 1.00000 0.7462 0.1050 -0.5093 0.9095 7.4424 -18.6005 -45.0634 -3.2948 -1.7665 0.4502 26.1829 0.1400 -26.3229 -3.2948 -1.7665 0.4502 73.8278 38.4247 31.8554 -29.4036 112.1906 -38.8624 7.9263 -30.6155 -16.0949 -13.5311 -420.0976 -537.6914 -355.5430 225.8264 -95.5052 -195.0548 39.3130 -51.2891 -10.5043 -19.5426 -338.1941 -202.5422 -37.2038 55.4871 2.0189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-168 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF150 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6573213 RMSD=2.417e-09 Dipole=0.1821363,-0.0176666,0.3074992 Quadrupole=-0.6461807,-4.628256,5.2744367,-13.4800106,2.4543316,-13.2758978 PG=C01 [X(H19O9)] 0 0.9071073976 1.5107010887 -2.7129630902 0 0.0518405535 1.6560853107 -2.2660722836 0 0.9836564055 2.133173974 -3.441572688 0 1.4125340263 0.8389710393 0.3144840187 0 3.3700855568 0.473251675 -0.9439738483 0 1.4887224472 -1.9814763258 4.9319598726 0 -3.3952936604 2.8143744978 -0.4215523754 0 -3.9830311279 2.7477006094 0.3383465556 0 0.6098756424 0.968660043 0.8876441431 0 0.4341680699 0.0423213131 1.3880158815 0 -3.7443096965 3.5184927306 -0.9780853163 0 -0.1715634372 1.1711089017 0.2479466138 0 2.4242180876 0.2876665949 -0.9507357345 0 2.0290362049 0.7635838515 -1.7291334473 0 1.1291135676 -2.1831609857 -0.6322262669 0 1.7424225743 -1.4554026195 -0.859968344 0 0.7478049461 -2.1741751618 4.3478975 0 0.0642932224 -2.577877884 4.8935139205 0 0.2272778887 -1.2550602045 1.8561171622 0 0.5391887613 -1.8978786172 1.1960785027 0 0.4426595647 -1.5676079036 2.7621137438 0 -1.4493958992 -1.2927875155 -1.4036019644 0 -1.9107740966 -1.7605195603 -2.1059813834 0 -0.6055948919 -1.754462443 -1.2473079105 0 -1.1773369425 1.3068817731 -0.8891465662 0 -1.9820473777 1.8458043752 -0.7230927383 0 -1.4543419583 0.3867298874 -1.1255306607 0 1.5409365851 -3.0010288768 -0.9324787512 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:.9071,1.5107,-2.713;.0518,1.6561,-2.2661;.9837,2.1332,-3.4416;1.4125,.839,.3145;3.3701,.4733,-.944;1.4887,-1.9815,4.932;-3.3953,2.8144,-.4216;-3.983,2.7477,.3383;.6099,.9687,.8876;.4342,.0423,1.388;-3.7443,3.5185,-.9781;-.1716,1.1711,.2479;2.4242,.2877,-.9507;2.029,.7636,-1.7291;1.1291,-2.1832,-.6322;1.7424,-1.4554,-.86;.7478,-2.1742,4.3479;.0643,-2.5779,4.8935;.2273,-1.2551,1.8561;.5392,-1.8979,1.1961;.4427,-1.5676,2.7621;-1.4494,-1.2928,-1.4036;-1.9108,-1.7605,-2.106;-.6056,-1.7545,-1.2473;-1.1773,1.3069,-.8891;-1.982,1.8458,-.7231;-1.4543,.3867,-1.1255;1.5409,-3.001,-.9325; 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/ CONF150 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 45 588.0358148767 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) -0.0234416782 0.000000 0.975874 0.000000 0.961355 1.574070 0.000000 3.141992 3.029593 3.995855 0.000000 3.204978 3.762684 3.832543 2.355732 0.000000 8.424870 8.191956 9.343526 5.411267 6.640167 0.000000 5.045868 4.077575 5.362813 5.249683 7.178032 8.689873 0.000000 5.895262 4.924917 6.271636 5.723281 7.802935 8.567758 0.962978 0.000000 3.653290 3.275650 4.498658 0.994783 3.349479 5.082535 4.600222 4.955957 0.000000 4.381534 4.012826 5.291364 1.656599 3.774055 4.215137 5.061975 5.285124 1.067403 0.000000 5.355064 4.420207 5.508316 5.953454 7.738816 9.620962 0.962976 1.544054 5.379733 5.928059 0.000000 3.169517 2.570098 3.984050 1.619910 3.801441 5.885178 3.679808 4.125664 1.029974 1.714885 4.447233 0.000000 2.627334 3.038232 3.418389 1.711205 0.963926 6.374188 6.366397 6.983290 2.671185 3.080625 6.963456 2.992556 0.000000 1.668781 2.234763 2.429206 2.135914 1.580880 7.224781 5.944650 6.660041 2.983890 3.574975 6.440894 2.986229 0.994268 0.000000 4.245394 4.309267 5.152119 3.179602 3.489365 5.579441 6.744628 7.168642 3.537455 3.084980 7.508577 3.703727 2.807799 3.270531 0.000000 3.595707 3.810059 4.485342 2.598522 2.525084 5.821301 6.694724 7.202975 3.195762 3.001356 7.406606 3.433567 1.873866 2.400312 0.978594 0.000000 7.966144 7.674624 8.904197 5.078320 6.472181 0.962923 8.049754 7.917207 4.676515 3.711081 8.997314 5.370825 6.078367 6.870392 4.994708 5.350492 0.000000 8.676711 8.317829 9.618363 5.870275 7.369798 1.544724 8.324365 8.092723 5.377972 4.392126 9.281534 5.974264 6.923572 7.673659 5.641228 6.097428 0.963256 0.000000 5.384060 5.049554 6.333858 2.857697 4.550254 3.402900 5.905176 6.004367 2.455454 1.394676 6.825908 2.937956 3.883938 4.491690 2.804734 3.116556 2.706416 3.316955 0.000000 5.199460 4.985444 6.160742 3.005044 4.268028 3.855569 6.348402 6.539693 2.883951 1.952497 7.239643 3.289804 3.597048 4.226097 1.942188 2.422991 3.170776 3.789321 0.972705 0.000000 6.298267 5.985615 7.243907 3.566955 5.144902 2.444129 6.638327 6.639524 3.158204 2.116622 7.575501 3.768140 4.599334 5.303051 3.517338 3.849864 1.725036 2.388864 0.982296 1.603391 0.000000 3.889355 3.419564 4.670148 3.960664 5.153402 7.017562 4.649701 5.077326 3.821590 3.622632 5.347533 3.229745 4.208065 4.053902 2.834872 3.241865 6.219669 6.602756 3.665846 3.328505 4.583513 0.000000 4.360019 3.943434 5.032135 4.864194 5.850425 7.819080 5.096151 5.531097 4.771152 4.577882 5.701050 4.142496 4.931715 4.694168 3.404629 3.871885 6.992260 7.318600 4.530450 4.113974 5.410565 0.961759 0.000000 3.885577 3.619660 4.738590 3.638397 4.567358 6.528480 5.416508 5.847294 3.667531 3.354768 6.142318 3.314082 3.665790 3.676138 1.889794 2.398469 5.771843 6.231890 3.251819 2.702080 4.148399 0.974460 1.562322 0.000000 2.777185 1.878495 3.444928 2.893976 4.623526 7.197670 2.722225 3.384467 2.542736 3.062928 3.389466 1.524138 3.743500 3.358806 4.191196 4.019460 6.576516 7.076169 4.009110 4.191075 4.921258 2.664012 3.380469 3.134804 0.000000 3.524073 2.559976 4.033375 3.689643 5.529739 7.659892 1.739632 2.438033 3.175204 3.680683 2.443046 2.162402 4.679187 4.274589 5.091183 4.978793 7.023338 7.436582 4.598783 4.904591 5.447683 3.255391 3.863034 3.889903 0.982634 0.000000 3.059362 2.276112 3.789189 3.239929 4.828618 7.138853 3.186901 3.756513 2.941515 3.162753 3.882477 2.036470 3.883760 3.555317 3.677218 3.699092 6.431648 6.879248 3.796517 3.818831 4.746770 1.702389 2.404224 2.306492 0.989590 1.602912 0.000000 4.891582 5.067997 5.741616 4.039431 3.926391 5.952634 7.645020 8.073234 4.465216 3.983919 8.392858 4.661844 3.405295 3.878815 0.963669 1.560389 5.403251 6.025091 3.542651 2.598306 4.112289 3.475936 3.851010 2.502128 5.094014 5.995586 4.526132 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:-2.5027,-1.9712,-.5899;-2.5912,-1.0146,-.418;-3.3661,-2.3232,-.8241;.2189,-.6947,-1.5039;.2761,-3.0332,-1.7825;5.2107,1.3674,-1.1693;-3.2665,2.9993,-.1753;-2.9077,3.8901,-.1037;.248,.2938,-1.3961;1.1001,.5141,-.7922;-4.2149,3.0952,-.3117;-.6114,.5543,-.8918;.0376,-2.3566,-1.1387;-.9444,-2.4116,-.9931;1.2934,-1.7471,1.2975;.9145,-2.1844,.5084;4.6462,1.5387,-.4082;5.025,2.2959,.0512;2.1444,.653,.1218;2.1872,-.1312,.6957;3.0504,.9601,-.1011;-.7373,-.0314,2.2819;-1.1146,-.2087,3.1486;-.0364,-.69,2.1255;-1.8619,.6721,-.0284;-2.3691,1.5124,-.0742;-1.5683,.5287,.9057;1.7324,-2.4321,1.8139; 0.7572247 0.4553306 0.3673627 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= 2.07D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 319 319 319 319 319 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.657321320189 -688.657321320 1 6.864453752936e+02 -2.792645430137e+03 8.295303603246e+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. PT1456.500S Tue Aug 1 12:23:35 2023 -19.30223 -19.27649 -19.27079 -19.26493 -19.26488 -19.25688 -19.25574 -19.25267 -19.24647 -1.20968 -1.16647 -1.15936 -1.15681 -1.15496 -1.14639 -1.14091 -1.13620 -1.12864 -0.71038 -0.70602 -0.69329 -0.68473 -0.67876 -0.67628 -0.67485 -0.67418 -0.66536 -0.66058 -0.58370 -0.56522 -0.55620 -0.54510 -0.53570 -0.51987 -0.51630 -0.50461 -0.49757 -0.47846 -0.46819 -0.46288 -0.45732 -0.45637 -0.45589 -0.44739 -0.44020 -0.12303 -0.09855 -0.09399 -0.08185 -0.07056 -0.05422 -0.04484 -0.01855 -0.01549 -0.01150 -0.00615 -0.00109 0.00040 0.00907 0.01826 0.02123 0.02644 0.03343 0.04224 0.04905 0.05283 0.05975 0.06478 0.07167 0.07521 0.08154 0.08643 0.09478 0.09953 0.10822 0.10891 0.11399 0.11532 0.12503 0.13066 0.13972 0.14425 0.14791 0.15098 0.15593 0.16651 0.17197 0.18101 0.18767 0.19532 0.19892 0.21704 0.22644 0.25243 0.26735 0.28429 0.28756 0.32026 0.33110 0.37021 0.37191 0.37431 0.38441 0.39231 0.40159 0.40365 0.41375 0.41696 0.42511 0.44025 0.44917 0.46966 0.48757 0.49687 0.50823 0.52993 0.54037 0.54895 0.56438 0.77497 0.78944 0.79069 0.79804 0.80723 0.82752 0.83815 0.84480 0.85966 0.86103 0.86704 0.88580 0.88986 0.90576 0.91384 0.92079 0.92636 0.93591 0.94035 0.94941 0.95219 0.95974 0.97092 0.98029 0.99822 1.02001 1.05869 1.07146 1.09179 1.12712 1.12814 1.13200 1.14940 1.15130 1.16262 1.17283 1.17920 1.18842 1.20337 1.22571 1.25242 1.27167 1.28067 1.28467 1.28946 1.30639 1.31600 1.33654 1.35436 1.36370 1.37451 1.38288 1.40101 1.42015 1.43006 1.44374 1.46215 1.47451 1.49942 1.50696 1.51747 1.52207 1.54402 1.55591 1.58245 1.59743 1.62053 1.63902 1.67442 1.70498 1.73602 1.78356 1.80085 1.85146 1.85430 1.88757 1.90028 1.91963 1.92584 1.95430 1.95532 2.03698 2.06212 2.10517 2.12015 2.13824 2.14561 2.17815 2.18519 2.22301 2.23592 2.24906 2.25196 2.26506 2.29206 2.33591 2.35693 2.38921 2.42058 2.43930 2.44260 2.46947 2.51091 2.54320 2.57710 2.59542 2.62186 2.64445 2.66486 2.69320 2.71312 2.75024 2.93147 2.94083 2.95375 2.95727 2.97543 2.99848 3.00327 3.00631 3.00714 3.00769 3.02202 3.02936 3.03656 3.04034 3.05142 3.10860 3.14075 3.15593 3.16082 3.16764 3.19067 3.19161 3.19567 3.21355 3.23904 3.25029 3.46976 3.55975 3.56246 3.56521 3.58186 3.59268 3.60937 3.61515 3.62753 3.70705 3.71861 3.73417 3.73709 3.77461 3.78025 3.78855 3.80648 3.82977 3.84139 4.80313 4.80487 4.82830 4.84763 4.85257 4.87105 4.88852 4.92370 5.00400 5.19846 5.23770 5.24781 5.25689 5.26257 5.30368 5.33181 5.35027 5.49070 5.49342 5.51699 5.52487 5.54232 5.54575 5.56468 5.59518 5.60819 5.73663 49.71875 49.73139 49.74671 49.75604 49.76457 49.78621 49.79466 49.82022 49.84310 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 -0.669431 0.356262 0.334860 0.362362 0.342865 0.309287 -0.626786 0.307780 -0.536257 0.478385 0.307161 0.454985 -0.734691 0.413909 -0.678672 0.353110 -0.619706 0.304959 -0.767943 0.352223 0.532907 -0.667033 0.316835 0.363247 -0.893909 0.539972 0.435065 0.328253 1.00000 0.7462 0.1050 -0.5093 0.9095 7.4424 -18.6005 -45.0634 -3.2948 -1.7665 0.4502 26.1829 0.1400 -26.3229 -3.2948 -1.7665 0.4502 73.8278 38.4247 31.8554 -29.4036 112.1906 -38.8624 7.9263 -30.6155 -16.0949 -13.5311 -420.0976 -537.6914 -355.5430 225.8264 -95.5052 -195.0548 39.3130 -51.2891 -10.5043 -19.5426 -338.1941 -202.5422 -37.2038 55.4871 2.0189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-168 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF150 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6573213 RMSD=2.418e-09 Dipole=0.1821363,-0.0176666,0.3074992 Quadrupole=-0.6461807,-4.628256,5.2744367,-13.4800106,2.4543316,-13.2758978 PG=C01 [X(H19O9)] 0 0.9071073976 1.5107010887 -2.7129630902 0 0.0518405535 1.6560853107 -2.2660722836 0 0.9836564055 2.133173974 -3.441572688 0 1.4125340263 0.8389710393 0.3144840187 0 3.3700855568 0.473251675 -0.9439738483 0 1.4887224472 -1.9814763258 4.9319598726 0 -3.3952936604 2.8143744978 -0.4215523754 0 -3.9830311279 2.7477006094 0.3383465556 0 0.6098756424 0.968660043 0.8876441431 0 0.4341680699 0.0423213131 1.3880158815 0 -3.7443096965 3.5184927306 -0.9780853163 0 -0.1715634372 1.1711089017 0.2479466138 0 2.4242180876 0.2876665949 -0.9507357345 0 2.0290362049 0.7635838515 -1.7291334473 0 1.1291135676 -2.1831609857 -0.6322262669 0 1.7424225743 -1.4554026195 -0.859968344 0 0.7478049461 -2.1741751618 4.3478975 0 0.0642932224 -2.577877884 4.8935139205 0 0.2272778887 -1.2550602045 1.8561171622 0 0.5391887613 -1.8978786172 1.1960785027 0 0.4426595647 -1.5676079036 2.7621137438 0 -1.4493958992 -1.2927875155 -1.4036019644 0 -1.9107740966 -1.7605195603 -2.1059813834 0 -0.6055948919 -1.754462443 -1.2473079105 0 -1.1773369425 1.3068817731 -0.8891465662 0 -1.9820473777 1.8458043752 -0.7230927383 0 -1.4543419583 0.3867298874 -1.1255306607 0 1.5409365851 -3.0010288768 -0.9324787512 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:.9071,1.5107,-2.713;.0518,1.6561,-2.2661;.9837,2.1332,-3.4416;1.4125,.839,.3145;3.3701,.4733,-.944;1.4887,-1.9815,4.932;-3.3953,2.8144,-.4216;-3.983,2.7477,.3383;.6099,.9687,.8876;.4342,.0423,1.388;-3.7443,3.5185,-.9781;-.1716,1.1711,.2479;2.4242,.2877,-.9507;2.029,.7636,-1.7291;1.1291,-2.1832,-.6322;1.7424,-1.4554,-.86;.7478,-2.1742,4.3479;.0643,-2.5779,4.8935;.2273,-1.2551,1.8561;.5392,-1.8979,1.1961;.4427,-1.5676,2.7621;-1.4494,-1.2928,-1.4036;-1.9108,-1.7605,-2.106;-.6056,-1.7545,-1.2473;-1.1773,1.3069,-.8891;-1.982,1.8458,-.7231;-1.4543,.3867,-1.1255;1.5409,-3.001,-.9325; 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/ CONF150 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 45 588.0358148767 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) -0.0234416782 0.000000 0.975874 0.000000 0.961355 1.574070 0.000000 3.141992 3.029593 3.995855 0.000000 3.204978 3.762684 3.832543 2.355732 0.000000 8.424870 8.191956 9.343526 5.411267 6.640167 0.000000 5.045868 4.077575 5.362813 5.249683 7.178032 8.689873 0.000000 5.895262 4.924917 6.271636 5.723281 7.802935 8.567758 0.962978 0.000000 3.653290 3.275650 4.498658 0.994783 3.349479 5.082535 4.600222 4.955957 0.000000 4.381534 4.012826 5.291364 1.656599 3.774055 4.215137 5.061975 5.285124 1.067403 0.000000 5.355064 4.420207 5.508316 5.953454 7.738816 9.620962 0.962976 1.544054 5.379733 5.928059 0.000000 3.169517 2.570098 3.984050 1.619910 3.801441 5.885178 3.679808 4.125664 1.029974 1.714885 4.447233 0.000000 2.627334 3.038232 3.418389 1.711205 0.963926 6.374188 6.366397 6.983290 2.671185 3.080625 6.963456 2.992556 0.000000 1.668781 2.234763 2.429206 2.135914 1.580880 7.224781 5.944650 6.660041 2.983890 3.574975 6.440894 2.986229 0.994268 0.000000 4.245394 4.309267 5.152119 3.179602 3.489365 5.579441 6.744628 7.168642 3.537455 3.084980 7.508577 3.703727 2.807799 3.270531 0.000000 3.595707 3.810059 4.485342 2.598522 2.525084 5.821301 6.694724 7.202975 3.195762 3.001356 7.406606 3.433567 1.873866 2.400312 0.978594 0.000000 7.966144 7.674624 8.904197 5.078320 6.472181 0.962923 8.049754 7.917207 4.676515 3.711081 8.997314 5.370825 6.078367 6.870392 4.994708 5.350492 0.000000 8.676711 8.317829 9.618363 5.870275 7.369798 1.544724 8.324365 8.092723 5.377972 4.392126 9.281534 5.974264 6.923572 7.673659 5.641228 6.097428 0.963256 0.000000 5.384060 5.049554 6.333858 2.857697 4.550254 3.402900 5.905176 6.004367 2.455454 1.394676 6.825908 2.937956 3.883938 4.491690 2.804734 3.116556 2.706416 3.316955 0.000000 5.199460 4.985444 6.160742 3.005044 4.268028 3.855569 6.348402 6.539693 2.883951 1.952497 7.239643 3.289804 3.597048 4.226097 1.942188 2.422991 3.170776 3.789321 0.972705 0.000000 6.298267 5.985615 7.243907 3.566955 5.144902 2.444129 6.638327 6.639524 3.158204 2.116622 7.575501 3.768140 4.599334 5.303051 3.517338 3.849864 1.725036 2.388864 0.982296 1.603391 0.000000 3.889355 3.419564 4.670148 3.960664 5.153402 7.017562 4.649701 5.077326 3.821590 3.622632 5.347533 3.229745 4.208065 4.053902 2.834872 3.241865 6.219669 6.602756 3.665846 3.328505 4.583513 0.000000 4.360019 3.943434 5.032135 4.864194 5.850425 7.819080 5.096151 5.531097 4.771152 4.577882 5.701050 4.142496 4.931715 4.694168 3.404629 3.871885 6.992260 7.318600 4.530450 4.113974 5.410565 0.961759 0.000000 3.885577 3.619660 4.738590 3.638397 4.567358 6.528480 5.416508 5.847294 3.667531 3.354768 6.142318 3.314082 3.665790 3.676138 1.889794 2.398469 5.771843 6.231890 3.251819 2.702080 4.148399 0.974460 1.562322 0.000000 2.777185 1.878495 3.444928 2.893976 4.623526 7.197670 2.722225 3.384467 2.542736 3.062928 3.389466 1.524138 3.743500 3.358806 4.191196 4.019460 6.576516 7.076169 4.009110 4.191075 4.921258 2.664012 3.380469 3.134804 0.000000 3.524073 2.559976 4.033375 3.689643 5.529739 7.659892 1.739632 2.438033 3.175204 3.680683 2.443046 2.162402 4.679187 4.274589 5.091183 4.978793 7.023338 7.436582 4.598783 4.904591 5.447683 3.255391 3.863034 3.889903 0.982634 0.000000 3.059362 2.276112 3.789189 3.239929 4.828618 7.138853 3.186901 3.756513 2.941515 3.162753 3.882477 2.036470 3.883760 3.555317 3.677218 3.699092 6.431648 6.879248 3.796517 3.818831 4.746770 1.702389 2.404224 2.306492 0.989590 1.602912 0.000000 4.891582 5.067997 5.741616 4.039431 3.926391 5.952634 7.645020 8.073234 4.465216 3.983919 8.392858 4.661844 3.405295 3.878815 0.963669 1.560389 5.403251 6.025091 3.542651 2.598306 4.112289 3.475936 3.851010 2.502128 5.094014 5.995586 4.526132 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:-2.5027,-1.9712,-.5899;-2.5912,-1.0146,-.418;-3.3661,-2.3232,-.8241;.2189,-.6947,-1.5039;.2761,-3.0332,-1.7825;5.2107,1.3674,-1.1693;-3.2665,2.9993,-.1753;-2.9077,3.8901,-.1037;.248,.2938,-1.3961;1.1001,.5141,-.7922;-4.2149,3.0952,-.3117;-.6114,.5543,-.8918;.0376,-2.3566,-1.1387;-.9444,-2.4116,-.9931;1.2934,-1.7471,1.2975;.9145,-2.1844,.5084;4.6462,1.5387,-.4082;5.025,2.2959,.0512;2.1444,.653,.1218;2.1872,-.1312,.6957;3.0504,.9601,-.1011;-.7373,-.0314,2.2819;-1.1146,-.2087,3.1486;-.0364,-.69,2.1255;-1.8619,.6721,-.0284;-2.3691,1.5124,-.0742;-1.5683,.5287,.9057;1.7324,-2.4321,1.8139; 0.7572247 0.4553306 0.3673627 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 522 RedAO= T EigKep= 1.27D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 565 565 565 565 565 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.665206815825 -688.683560260687 -0.018353444862 -688.683638831024 -0.000078570338 -688.683684719161 -0.000045888137 -688.683697015371 -0.000012296210 -688.683697168137 -0.000000152767 -688.683697229736 -0.000000061598 -688.683697231062 -0.000000001326 -688.683697231210 -0.000000000149 -688.683697231 9 6.863787526749e+02 -2.792629544673e+03 8.295547215682e+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. PT1169.300S Tue Aug 1 12:26:01 2023 -19.30289 -19.27595 -19.27039 -19.26482 -19.26475 -19.25811 -19.25621 -19.25266 -19.24700 -1.20925 -1.16536 -1.15861 -1.15601 -1.15389 -1.14577 -1.14062 -1.13543 -1.12817 -0.71003 -0.70546 -0.69238 -0.68392 -0.67833 -0.67581 -0.67362 -0.67314 -0.66446 -0.66005 -0.58414 -0.56548 -0.55644 -0.54571 -0.53610 -0.52010 -0.51672 -0.50544 -0.49868 -0.47857 -0.46855 -0.46375 -0.45898 -0.45745 -0.45695 -0.44822 -0.44164 -0.12422 -0.09948 -0.09478 -0.08323 -0.07169 -0.05552 -0.04618 -0.01948 -0.01745 -0.01320 -0.00698 -0.00192 -0.00032 0.00855 0.01698 0.02013 0.02501 0.03199 0.04027 0.04663 0.05071 0.05816 0.06284 0.06911 0.07304 0.07858 0.08453 0.09227 0.09644 0.10403 0.10583 0.11113 0.11245 0.12101 0.12706 0.13491 0.13891 0.14336 0.14767 0.15184 0.16075 0.16711 0.17326 0.17948 0.18675 0.19196 0.21063 0.21889 0.24233 0.25754 0.26721 0.27549 0.30263 0.32004 0.34652 0.35483 0.35669 0.36108 0.36603 0.37458 0.37678 0.38379 0.38938 0.39550 0.40207 0.40620 0.41664 0.42558 0.44583 0.45622 0.46654 0.47908 0.48302 0.49199 0.50306 0.50777 0.50998 0.51382 0.52620 0.53422 0.54693 0.55774 0.56923 0.58614 0.59241 0.60521 0.61335 0.62003 0.63221 0.63475 0.64164 0.64378 0.65661 0.66388 0.69008 0.69097 0.69948 0.71121 0.71876 0.72925 0.73428 0.74232 0.74885 0.75561 0.76135 0.77406 0.78245 0.79754 0.80014 0.81225 0.81508 0.83012 0.83409 0.83836 0.84958 0.85319 0.86272 0.87091 0.87175 0.88342 0.88969 0.89948 0.91195 0.91387 0.93160 0.93773 0.94350 0.95510 0.96611 0.97374 0.98935 1.00059 1.00654 1.01403 1.01797 1.02187 1.02814 1.03023 1.03659 1.04369 1.04599 1.04854 1.05237 1.06774 1.07517 1.08988 1.09788 1.10783 1.11173 1.12291 1.13153 1.14474 1.15961 1.16596 1.17165 1.18175 1.18772 1.20631 1.21157 1.23646 1.24401 1.24835 1.25838 1.27197 1.28978 1.29588 1.30053 1.32522 1.33369 1.35230 1.36169 1.36967 1.37964 1.39425 1.40378 1.41427 1.41643 1.42587 1.42726 1.43479 1.45321 1.46487 1.47275 1.48981 1.50257 1.53911 1.55291 1.56986 1.57565 1.59300 1.62158 1.62476 1.64568 1.65056 1.68228 1.73579 1.77215 1.78379 1.81246 1.86253 1.88981 1.93319 1.95354 1.99476 2.03212 2.07023 2.10020 2.11182 2.11854 2.13840 2.15187 2.21226 2.55973 2.56291 2.57566 2.58528 2.60143 2.61063 2.61838 2.62971 2.64136 2.68517 2.69584 2.71120 2.76422 2.80278 2.81517 2.84235 2.86145 2.89974 2.92044 2.92853 2.93873 2.94385 2.98719 3.03108 3.04473 3.06736 3.07736 3.08819 3.10400 3.11545 3.12625 3.16003 3.17191 3.17670 3.18136 3.18649 3.19179 3.20603 3.20948 3.21512 3.22073 3.22878 3.23183 3.25953 3.26280 3.27732 3.29261 3.29977 3.30156 3.32044 3.32828 3.33946 3.34744 3.36395 3.37591 3.37703 3.39341 3.39633 3.40851 3.42081 3.43582 3.45281 3.47457 3.49007 3.56316 3.57773 3.64006 3.68654 3.70705 3.72466 3.75878 3.77187 3.78029 3.83375 3.83671 3.85903 3.87339 3.87847 3.88041 3.88909 3.90444 3.93750 3.95529 3.97666 3.99394 4.00429 4.01648 4.03371 4.03944 4.06633 4.08995 4.09856 4.10451 4.11940 4.19684 4.20917 4.24426 4.25605 4.27880 4.29628 4.31067 4.34118 4.44998 4.45166 4.45552 4.49716 4.51952 4.52591 4.53379 4.60060 4.64451 4.65567 4.66391 4.68725 4.69333 4.70678 4.71851 4.75410 4.76608 4.79152 4.80561 4.85213 4.87736 4.92560 4.94913 4.95499 4.97188 4.99451 5.00070 5.00444 5.02564 5.04381 5.06214 5.07417 5.09321 5.09925 5.10411 5.10632 5.10794 5.11960 5.12319 5.12904 5.13968 5.15403 5.15815 5.18375 5.19158 5.21506 5.23114 5.24289 5.24724 5.26039 5.27645 5.27958 5.30068 5.30988 5.32587 5.32805 5.33722 5.34147 5.35534 5.36929 5.38444 5.38999 5.40455 5.41493 5.43117 5.44158 5.45406 5.45430 5.45773 5.46885 5.47778 5.48512 5.49430 5.50513 5.52369 5.53097 5.53799 5.55285 5.60025 5.62924 5.63100 5.63914 5.64973 5.65174 5.69118 5.71122 5.72208 5.72488 5.76505 5.79391 6.54861 6.67377 6.80092 6.80511 6.81873 6.84918 6.85418 6.86075 6.87826 6.88779 6.89047 6.89307 6.89692 6.90929 6.91612 6.94346 6.96985 7.00278 7.02065 14.19985 14.20247 14.21183 14.21874 14.22175 14.22277 14.23506 14.23990 14.24675 14.24907 14.25699 14.27754 14.28193 14.29375 14.29870 14.30162 14.31023 14.32507 14.33159 14.34492 14.35290 14.36325 14.36670 14.38410 14.39613 14.40187 14.41240 14.53738 14.54003 14.54421 14.55596 14.56687 14.57924 14.58224 14.59161 14.67218 14.79435 14.89233 14.89957 14.91176 14.92820 14.95600 14.96313 14.96655 14.96769 49.83893 49.84961 49.85837 49.87930 49.89655 49.90109 49.94259 49.94356 49.95008 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 -0.613003 0.357132 0.260241 0.397934 0.288039 0.250888 -0.502460 0.249429 -0.680726 0.578070 0.248594 0.548830 -0.710479 0.443590 -0.639467 0.366554 -0.500541 0.250281 -0.742692 0.324840 0.477169 -0.603435 0.251833 0.354206 -0.887114 0.493728 0.448444 0.290117 1.00000 0.7740 0.1506 -0.5093 0.9387 6.2924 -19.0880 -44.8723 -3.1406 -1.6728 0.5424 25.5150 0.1346 -25.6497 -3.1406 -1.6728 0.5424 71.7858 36.2087 30.8470 -28.5687 108.4686 -37.4547 8.0463 -29.6675 -15.6796 -12.9903 -458.6326 -548.2187 -355.3993 218.8549 -91.3354 -186.2454 39.8865 -51.1048 -9.9915 -32.6510 -338.5161 -202.7640 -35.2698 54.9674 1.2332 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-168 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF150 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6836972 RMSD=7.790e-09 Dipole=0.1724146,-0.0201871,0.3259514 Quadrupole=-0.6110376,-4.5178672,5.1289048,-13.069743,2.3555386,-13.0004627 PG=C01 [X(H19O9)] 0 0.9071073976 1.5107010887 -2.7129630902 0 0.0518405535 1.6560853107 -2.2660722836 0 0.9836564055 2.133173974 -3.441572688 0 1.4125340263 0.8389710393 0.3144840187 0 3.3700855568 0.473251675 -0.9439738483 0 1.4887224472 -1.9814763258 4.9319598726 0 -3.3952936604 2.8143744978 -0.4215523754 0 -3.9830311279 2.7477006094 0.3383465556 0 0.6098756424 0.968660043 0.8876441431 0 0.4341680699 0.0423213131 1.3880158815 0 -3.7443096965 3.5184927306 -0.9780853163 0 -0.1715634372 1.1711089017 0.2479466138 0 2.4242180876 0.2876665949 -0.9507357345 0 2.0290362049 0.7635838515 -1.7291334473 0 1.1291135676 -2.1831609857 -0.6322262669 0 1.7424225743 -1.4554026195 -0.859968344 0 0.7478049461 -2.1741751618 4.3478975 0 0.0642932224 -2.577877884 4.8935139205 0 0.2272778887 -1.2550602045 1.8561171622 0 0.5391887613 -1.8978786172 1.1960785027 0 0.4426595647 -1.5676079036 2.7621137438 0 -1.4493958992 -1.2927875155 -1.4036019644 0 -1.9107740966 -1.7605195603 -2.1059813834 0 -0.6055948919 -1.754462443 -1.2473079105 0 -1.1773369425 1.3068817731 -0.8891465662 0 -1.9820473777 1.8458043752 -0.7230927383 0 -1.4543419583 0.3867298874 -1.1255306607 0 1.5409365851 -3.0010288768 -0.9324787512