Gaussian 16 GINC-CIBELES2-176 LAMSABHI Optimization basicity/ CONF44 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:1.6268,.6853,-1.8728;2.1098,1.3614,-2.3547;.7864,1.0815,-1.579;1.3007,.8194,1.3783;2.0314,-.946,.911;-.1689,-2.1027,.6059;-2.8719,2.8248,-1.0396;-2.9211,3.4171,-1.7933;.4299,1.3023,1.6947;-.0201,.6763,2.3772;-3.3322,3.2646,-.3211;-.1538,1.3552,.8648;2.3393,-.0338,.7951;2.3612,.1334,-.1632;.6381,-1.8112,-2.65;1.1403,-.9805,-2.6043;.4466,-2.2167,1.3605;.6149,-3.1583,1.4463;-.6,-.4575,3.1644;-.3838,-.524,4.098;-.2734,-1.2652,2.7177;-1.1431,-1.5364,-.7677;-1.9842,-1.9757,-.9187;-.5645,-1.719,-1.5572;-.8107,1.2019,-.5417;-1.5564,1.8142,-.7465;-1.1353,.282,-.633;.5289,-2.0328,-3.5768; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228781/Gau-4854.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228781/" 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/ CONF44 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 15 17 17 19 19 22 22 22 25 25 2 3 14 16 25 9 13 13 17 22 8 11 26 10 12 19 25 14 16 24 28 18 21 20 21 23 24 27 26 27 0.9606 0.9744 1.9408 1.8832 1.9083 1.0447 1.4652 0.9697 0.9805 1.7767 0.9598 0.96 1.6846 1.0296 1.016 1.4972 1.5599 0.973 0.9719 1.6276 0.9591 0.9603 1.8071 0.9606 0.9791 0.9608 0.9956 1.8233 0.9863 0.9798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 14 1 8 8 11 4 4 10 4 4 5 1 16 16 24 1 6 6 18 10 10 20 17 6 6 6 23 23 24 3 3 3 12 12 26 22 1 1 1 1 1 1 3 7 7 7 9 9 9 13 13 13 14 15 15 15 16 17 17 17 19 19 19 21 22 22 22 22 22 22 25 25 25 25 25 25 27 3 14 16 14 16 16 25 11 26 26 10 12 12 5 14 14 13 24 28 28 15 18 21 21 20 21 21 19 23 24 27 24 27 27 12 26 27 26 27 27 25 107.3806 116.8575 123.891 100.1608 104.7168 100.858 155.6948 106.2819 123.1522 121.2664 106.4989 104.8087 108.7903 105.9699 107.9343 106.6437 155.2148 107.5683 107.5675 125.2907 155.2151 107.025 105.4677 121.2658 118.4369 104.8099 108.1301 155.4942 117.1097 103.6467 104.974 107.4687 118.122 103.8319 98.2689 123.9911 99.6328 116.3975 108.4063 108.2484 160.8519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 17 9 9 15 7 9 17 9 9 15 7 4 6 10 12 24 26 4 6 10 12 24 26 13 22 19 25 22 25 13 22 19 25 22 25 3 4 5 6 3 23 3 4 5 6 3 23 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 167.5639 169.343 171.0376 169.3764 178.5325 189.7208 178.8624 185.6045 189.824 188.5893 182.6114 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 14 16 2 3 16 2 3 14 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 16 16 16 28 28 28 18 18 18 21 21 21 4 5 24 28 6 18 10 20 6 23 24 3 12 26 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 13 13 15 15 17 17 19 19 22 22 22 25 25 25 3 3 3 14 14 14 16 16 16 25 25 25 25 25 25 25 25 25 13 13 13 13 19 19 19 19 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 22 22 22 14 14 16 16 21 21 21 21 27 27 27 27 27 27 25 25 25 13 13 13 15 15 15 12 26 27 3 12 27 3 12 27 5 14 5 14 20 21 20 21 3 26 27 3 26 27 6 23 27 6 23 27 23 24 27 23 24 27 1 1 1 1 19 19 17 17 25 25 25 22 22 22 -163.6639 -41.1823 62.9961 125.3086 9.7821 -97.5056 -162.389 -39.1246 64.5319 63.385 -166.8343 -46.9984 1.9963 124.7957 -114.0747 -140.5861 -17.7867 103.343 26.8579 138.6119 -85.6243 26.1297 88.105 -30.584 -162.6838 78.6271 -24.616 -159.2087 76.6616 -135.0645 90.3428 -33.787 -85.1299 148.9981 21.6365 147.7236 21.8515 -105.51 50.6335 -69.6759 -176.8962 -82.8346 156.856 49.6357 -24.5491 88.9405 9.5841 146.9649 -60.4866 177.9509 -17.2061 -144.4246 51.2256 -176.1025 -57.2786 37.2002 -64.9352 167.9722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 613.8584515275 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.99D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 20 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00138 0.00171 0.00339 0.00457 0.00492 0.00507 0.00569 0.00738 0.00905 0.00969 0.01035 0.01108 0.01228 0.01663 0.01830 0.01923 0.02378 0.02834 0.03174 0.03513 0.03790 0.03920 0.04307 0.04608 0.04731 0.05063 0.05262 0.05642 0.05754 0.05908 0.05965 0.06210 0.06523 0.06740 0.06890 0.07195 0.07581 0.07668 0.07734 0.08617 0.08868 0.08974 0.09750 0.09923 0.10858 0.11291 0.11899 0.12292 0.12715 0.13568 0.13745 0.15099 0.15817 0.16323 0.17489 0.18627 0.19342 0.20289 0.38336 0.41486 0.42918 0.46702 0.47117 0.49564 0.49952 0.50145 0.50799 0.51748 0.53210 0.54262 0.55315 0.55351 0.55405 0.55492 0.55513 0.55698 0.67860 -1.36700016e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 1.82143 1.85043 3.61862 3.53123 3.55734 1.99559 2.73096 1.84427 1.85751 3.40604 1.82028 1.82055 3.27160 1.91928 1.90534 2.94486 3.05925 1.84349 1.84241 3.17605 1.81754 1.82175 3.53308 1.81907 1.84712 1.82174 1.87419 3.48240 1.85965 1.85418 1.87743 2.10739 2.15507 1.78061 1.84175 1.65432 2.69536 1.85780 2.21501 2.19058 1.84747 1.82043 1.89719 1.85820 1.89934 1.87854 2.67216 1.95634 1.89138 2.31224 2.66165 1.86678 1.85215 2.11445 2.21178 1.89329 1.90316 2.63202 2.06357 1.78325 1.86034 1.87563 2.04559 1.79885 1.70364 2.10320 1.78703 2.05797 1.90164 1.88496 2.80758 3.05549 2.86913 2.89840 2.95234 2.88851 3.14173 3.30298 3.09686 3.25145 3.35659 3.34992 3.16320 -2.89204 -0.65801 1.06101 2.09077 0.01277 -1.85481 -2.97614 -0.81183 1.00151 1.14968 -2.88515 -0.79463 0.39608 2.47471 -1.65219 -2.50413 -0.42549 1.73079 0.50553 2.48844 -1.45322 0.52969 1.84147 -0.43331 -2.56404 1.44438 -0.52590 -2.79810 1.28509 -2.42451 1.58647 -0.61352 -1.59237 2.47984 0.28180 2.09871 -0.11226 -2.31030 0.92710 -1.16926 -3.02077 -1.43272 2.75410 0.90260 -0.35362 1.65348 0.35919 3.05608 -1.03665 3.11778 -0.38752 -2.85671 0.84853 -3.07698 -1.02173 0.67960 -1.11182 2.91638 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -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 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00005 0.00035 0.00024 -0.00057 0.00008 -0.00001 0.00006 -0.00001 0.00054 0.00002 0.00002 0.00016 0.00010 -0.00004 -0.00040 0.00033 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00015 0.00001 -0.00002 0.00001 0.00002 0.00021 -0.00000 0.00001 -0.00002 -0.00007 0.00027 0.00010 0.00012 -0.00040 0.00004 -0.00008 0.00027 0.00021 -0.00017 -0.00008 -0.00004 -0.00003 0.00008 -0.00008 -0.00021 0.00015 0.00003 -0.00036 -0.00019 0.00005 0.00004 -0.00014 -0.00005 0.00011 0.00008 0.00008 -0.00003 -0.00035 0.00025 0.00001 -0.00003 0.00012 0.00003 0.00000 0.00008 -0.00004 0.00004 -0.00008 -0.00001 0.00016 -0.00034 0.00015 -0.00026 -0.00015 0.00016 -0.00025 0.00023 -0.00014 0.00001 -0.00011 0.00009 0.00028 0.00024 -0.00012 -0.00095 -0.00096 -0.00100 -0.00032 -0.00003 -0.00003 0.00008 0.00005 0.00001 0.00169 0.00160 0.00157 -0.00062 -0.00071 -0.00074 -0.00032 -0.00034 -0.00025 -0.00027 0.00058 0.00033 0.00047 0.00021 -0.00022 -0.00027 -0.00013 0.00008 0.00003 0.00017 -0.00053 -0.00035 -0.00031 -0.00008 0.00010 0.00014 -0.00038 -0.00018 -0.00027 -0.00027 -0.00007 -0.00016 0.00094 0.00090 0.00022 -0.00020 0.00001 0.00000 -0.00007 -0.00018 -0.00000 0.00017 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3.05569 2.86880 2.89849 2.95222 2.88828 3.14194 3.30296 3.09703 3.25137 3.35673 3.35010 3.16315 -2.89165 -0.65771 1.06070 2.08953 0.01145 -1.85622 -2.97636 -0.81147 1.00189 1.14960 -2.88529 -0.79476 0.39756 2.47604 -1.65085 -2.50426 -0.42578 1.73052 0.50509 2.48805 -1.45361 0.52934 1.84200 -0.43318 -2.56355 1.44445 -0.52588 -2.79799 1.28525 -2.42433 1.58674 -0.61319 -1.59315 2.47951 0.28125 2.09827 -0.11226 -2.31052 0.92676 -1.16926 -3.02092 -1.43306 2.75410 0.90244 -0.35238 1.65478 0.35946 3.05583 -1.03649 3.11785 -0.38767 -2.85716 0.84836 -3.07700 -1.02152 0.67971 -1.11185 2.91644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.001627 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.800090e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 15 17 17 19 19 22 22 22 25 25 2 3 14 16 25 9 13 13 17 22 8 11 26 10 12 19 25 14 16 24 28 18 21 20 21 23 24 27 26 27 0.9639 0.9792 1.9149 1.8686 1.8825 1.056 1.4452 0.9759 0.983 1.8024 0.9633 0.9634 1.7313 1.0156 1.0083 1.5584 1.6189 0.9755 0.975 1.6807 0.9618 0.964 1.8696 0.9626 0.9775 0.964 0.9918 1.8428 0.9841 0.9812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 14 1 8 8 11 4 4 10 4 4 5 1 16 16 24 1 6 6 18 10 10 20 17 6 6 6 23 23 24 3 3 3 12 12 26 22 1 1 1 1 1 1 3 7 7 7 9 9 9 13 13 13 14 15 15 15 16 17 17 17 19 19 19 21 22 22 22 22 22 22 25 25 25 25 25 25 27 3 14 16 14 16 16 25 11 26 26 10 12 12 5 14 14 13 24 28 28 15 18 21 21 20 21 21 19 23 24 27 24 27 27 12 26 27 26 27 27 25 107.5687 120.7443 123.4766 102.0212 105.5246 94.7858 154.4328 106.4438 126.9109 125.511 105.852 104.3032 108.701 106.467 108.8242 107.6326 153.1034 112.0898 108.3683 132.4814 152.5014 106.9589 106.1201 121.1491 126.7255 108.4777 109.0429 150.8037 118.2341 102.1726 106.5898 107.4657 117.2039 103.0663 97.6114 120.5047 102.3894 117.9129 108.9558 108.0004 160.8626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 9 17 9 9 15 7 9 17 9 9 15 4 6 10 12 24 26 4 6 10 12 24 13 22 19 25 22 25 13 22 19 25 22 3 4 5 6 3 23 3 4 5 6 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 175.0666 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.3889 166.066 169.1569 165.4994 180.008 189.247 177.4373 186.2944 192.3182 191.9365 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 14 16 2 3 16 2 3 14 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 16 16 16 28 28 28 18 18 18 21 21 21 4 5 24 28 6 18 10 20 6 23 24 3 12 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 13 13 15 15 17 17 19 19 22 22 22 25 25 3 3 3 14 14 14 16 16 16 25 25 25 25 25 25 25 25 25 13 13 13 13 19 19 19 19 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 22 22 22 14 14 16 16 21 21 21 21 27 27 27 27 27 25 25 25 13 13 13 15 15 15 12 26 27 3 12 27 3 12 27 5 14 5 14 20 21 20 21 3 26 27 3 26 27 6 23 27 6 23 27 23 24 27 23 24 27 1 1 1 1 19 19 17 17 25 25 25 22 22 -165.7016 -37.7015 60.7913 119.7925 0.7314 -106.2726 -170.5204 -46.5142 57.3826 65.8719 -165.307 -45.5291 22.6935 141.7904 -94.6634 -143.4758 -24.379 99.1672 28.9648 142.5773 -83.2632 30.3492 105.5082 -24.8266 -146.9085 82.7566 -30.1317 -160.3196 73.6303 -138.9139 90.8982 -35.152 -91.2363 142.0845 16.1459 120.2473 -6.4318 -132.3705 53.119 -66.9939 -173.0772 -82.0886 157.7985 51.7152 -20.261 94.7377 20.58 175.1005 -59.3954 178.6358 -22.2033 -163.6775 48.6173 -176.298 -58.5406 38.9383 -63.7023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0255947922 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.159388 3.814342 3.029550 3.291547 3.806695 2.148369 3.703926 3.493615 3.377705 3.264520 3.611649 4.440692 3.960871 4.908900 3.902018 1.842805 2.439174 2.281652 0.981191 1.589946 0.000000 3.429959 3.996046 3.832992 5.611126 4.516664 4.156461 6.696030 6.882601 6.210527 6.552984 7.578092 5.699558 4.824568 4.149831 0.961802 1.570544 4.760264 4.915411 6.971342 7.865089 6.359435 3.427057 3.846041 2.435814 4.762225 5.378624 4.245228 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.07D-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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -1.27339451e+00 1.25044981e-01 -7.71681470e-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 0.000876811 -0.004109414 0.002389963 0.001803531 0.002240184 -0.002126693 -0.003221961 0.002368094 0.000762454 -0.001688236 0.000827299 0.000682377 -0.000904710 -0.003330923 0.000476168 -0.001830454 -0.000660757 -0.002293256 0.002058882 -0.002312988 0.000245389 -0.000743236 0.002167727 -0.003399937 -0.000099208 0.001145832 0.000747536 0.000802132 0.001767326 -0.001492997 -0.002548795 0.001589430 0.002834526 0.000877895 0.000222426 0.001437719 0.000935530 0.000639268 0.000502816 0.000829356 -0.000203793 -0.002749943 -0.000518966 -0.000521954 0.002397464 0.002238694 0.002935471 -0.000577199 0.002114839 0.004485615 0.001731717 0.000799790 -0.003491021 0.000251332 -0.000309076 0.000919686 -0.000480730 -0.000773418 -0.000621720 0.003438714 0.000615699 -0.002385440 -0.000334310 0.001560725 0.002329002 0.002331534 -0.002892315 -0.001370562 -0.000294752 -0.000690300 -0.001110446 -0.000928809 0.002016321 0.000111289 -0.001122074 -0.000356238 -0.000203195 -0.000396829 -0.001284741 -0.001814669 -0.000582179 0.000331450 -0.001611768 -0.003450002 0.004485615 0.001808316 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.661254961071 -688.661255852220 -0.000000891149 -688.661255843672 0.000000008548 -688.661255869614 -0.000000025942 -688.661255870074 -0.000000000460 -688.661255870133 -0.000000000059 -688.661255870 6 6.864477983254e+02 -2.841011978656e+03 8.532562737427e+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) PT8254.900S Tue Aug 1 12:10:16 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 -0.675120 0.326155 0.341093 0.394906 0.325313 0.365534 -0.608522 0.306535 -0.537867 0.449413 0.304148 0.430575 -0.574284 0.354659 -0.638899 0.362281 -0.689172 0.330013 -0.626955 0.312558 0.366009 -0.728602 0.321938 0.417865 -0.842974 0.540148 0.362202 0.311051 1.00000 -19.30919 -19.27735 -19.27712 -19.27667 -19.27444 -19.27248 -19.27126 -19.26579 -19.25983 -1.21828 -1.17422 -1.16887 -1.16660 -1.16262 -1.15836 -1.15307 -1.14796 -1.14279 -0.71978 -0.70264 -0.70145 -0.69299 -0.69017 -0.68601 -0.68544 -0.68044 -0.67786 -0.67250 -0.58823 -0.57299 -0.55983 -0.55828 -0.54545 -0.53461 -0.52806 -0.52281 -0.51229 -0.47964 -0.47618 -0.47506 -0.47231 -0.46805 -0.46763 -0.46032 -0.45392 -0.13414 -0.10603 -0.09744 -0.08801 -0.07069 -0.06358 -0.04455 -0.03467 -0.02560 -0.01586 -0.01223 -0.00008 0.00158 0.00899 0.01386 0.01826 0.01870 0.03195 0.03674 0.04087 0.04802 0.05610 0.06223 0.06658 0.07269 0.08083 0.09269 0.09426 0.10021 0.10808 0.11176 0.11256 0.11635 0.12406 0.12545 0.13514 0.13831 0.14273 0.14411 0.14853 0.15897 0.16258 0.16758 0.18537 0.18786 0.19290 0.20640 0.22278 0.24820 0.28313 0.29393 0.31868 0.32397 0.33209 0.35312 0.36180 0.37098 0.39035 0.39538 0.39964 0.40635 0.41143 0.41363 0.43118 0.44159 0.45391 0.46326 0.47650 0.48442 0.49622 0.51305 0.51879 0.53180 0.56735 0.76181 0.77830 0.78101 0.79562 0.80616 0.81894 0.82496 0.84833 0.85513 0.86259 0.86784 0.88546 0.89208 0.90173 0.90562 0.91566 0.91727 0.93094 0.93275 0.94416 0.95635 0.95930 0.96292 0.97442 0.99315 1.00353 1.02389 1.07396 1.09549 1.10779 1.11758 1.12619 1.14002 1.14534 1.14909 1.17317 1.18279 1.19764 1.21753 1.23152 1.23559 1.24174 1.27358 1.28420 1.29375 1.30210 1.31211 1.32576 1.33138 1.36926 1.37507 1.38488 1.40219 1.42308 1.42601 1.44803 1.44895 1.47393 1.48941 1.49230 1.50483 1.53782 1.54712 1.57291 1.58327 1.59932 1.61785 1.64242 1.65628 1.67256 1.71923 1.75843 1.77232 1.84134 1.88098 1.89122 1.89467 1.90093 1.91391 1.94701 2.02056 2.05207 2.08762 2.09972 2.11897 2.12573 2.15006 2.17479 2.20317 2.21272 2.21694 2.23863 2.25050 2.29800 2.32794 2.34445 2.38045 2.39777 2.42313 2.43594 2.49793 2.50977 2.51712 2.52935 2.56693 2.60240 2.62448 2.63728 2.65420 2.69775 2.72457 2.75588 2.93347 2.93662 2.93861 2.94595 2.96231 2.98310 2.98678 2.99336 2.99455 3.00211 3.00432 3.02652 3.03485 3.04303 3.06331 3.07703 3.14079 3.14669 3.15632 3.16076 3.16871 3.18582 3.18944 3.20128 3.22468 3.23109 3.41031 3.54139 3.55168 3.56417 3.57005 3.57464 3.59035 3.59753 3.61399 3.68598 3.72226 3.74362 3.75118 3.76357 3.77165 3.77873 3.78958 3.80225 3.82549 4.79307 4.81867 4.82804 4.84940 4.88490 4.89814 4.91102 4.92495 5.01622 5.17764 5.22656 5.24712 5.25245 5.28515 5.30699 5.34132 5.35925 5.47922 5.49968 5.50736 5.51391 5.53019 5.54116 5.54694 5.57445 5.58974 5.62156 49.71746 49.72692 49.74444 49.75983 49.76890 49.77280 49.78584 49.81272 49.82773 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 -0.679824 0.333656 0.345503 0.405815 0.343364 0.356927 -0.626757 0.309698 -0.516271 0.438338 0.308893 0.419530 -0.589789 0.353450 -0.678434 0.362028 -0.680073 0.325433 -0.641226 0.328665 0.357937 -0.709009 0.325272 0.403835 -0.849482 0.549864 0.362158 0.340501 1.00000 -1.14449171e+00 1.88975899e-01 -1.09949373e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9090 0.4803 -2.7946 4.0624 -12.5468 -26.8641 -46.0224 -0.2931 -7.0547 2.1440 15.9310 1.6137 -17.5446 -0.2931 -7.0547 2.1440 -91.6879 18.6915 -22.2675 -9.9217 -66.7719 -32.9774 -11.1944 29.1632 -11.5710 -14.1833 -388.4983 -598.4023 -453.5888 175.6228 -25.9279 -69.0877 -0.2091 -52.7162 10.6537 -172.2797 -296.2809 -239.6054 50.4783 -7.1979 -21.4585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6612559 7.967E-9 1.416E-5 -8.3845743,3.668117,4.7164573,-9.013203,-1.0646473,-7.1177812 C01 [X(H19O9)] -1.3352904 -0.0046877 -0.878315 -0.000021491 0.000014371 -0.000018223 0.000009955 0.000003328 0.000016320 -0.000012841 0.000008499 0.000004157 -0.000014253 0.000009679 0.000010002 0.000004698 0.000006961 0.000001607 0.000008473 -0.000010935 -0.000005597 -0.000019307 0.000010577 -0.000000792 0.000015375 -0.000008715 -0.000007073 0.000004008 -0.000015574 -0.000019395 -0.000004152 -0.000002990 0.000002633 0.000008537 -0.000006769 0.000011468 0.000016460 0.000004192 0.000033244 -0.000017911 0.000017684 0.000000207 0.000026401 -0.000033374 -0.000020821 0.000010606 0.000031461 0.000010460 0.000016062 -0.000021046 0.000006412 -0.000018224 0.000005787 0.000020307 0.000001659 -0.000001821 -0.000003869 0.000000826 0.000013845 0.000014590 -0.000006424 -0.000006925 -0.000000728 0.000015603 -0.000007603 -0.000023545 -0.000011356 0.000037106 -0.000012791 0.000003135 -0.000009027 0.000010728 0.000008886 -0.000025477 -0.000008664 0.000006556 -0.000023077 -0.000016174 -0.000003226 0.000016564 -0.000006531 -0.000009569 0.000001589 -0.000003301 -0.000018488 -0.000008310 0.000005370 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5875,.78,-1.8667;2.0653,1.4627,-2.3512;.7449,1.1717,-1.5577;1.3349,.7534,1.3354;1.905,-1.0474,.8132;-.1792,-2.1588,.6161;-2.8454,2.9344,-1.1102;-3.0336,3.342,-1.9624;.5169,1.3034,1.7143;.0853,.7103,2.4168;-3.3949,3.3895,-.4629;-.112,1.3863,.9305;2.2716,-.1493,.7059;2.3025,.0451,-.2495;.6612,-1.7309,-2.5821;1.1295,-.8759,-2.6014;.4913,-2.2565,1.3282;.7043,-3.1948,1.3871;-.4925,-.495,3.2179;-.4924,-.6036,4.1743;-.1778,-1.3222,2.8029;-1.2048,-1.5295,-.7258;-2.0632,-1.9418,-.8757;-.6431,-1.7133,-1.5223;-.8218,1.2245,-.5154;-1.5519,1.8441,-.7421;-1.1633,.3087,-.6022;.8108,-2.1774,-3.4207; Gaussian 16 GINC-CIBELES2-176 LAMSABHI Optimization basicity/ CONF44 gas EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5875,.78,-1.8667;2.0653,1.4627,-2.3512;.7449,1.1717,-1.5577;1.3349,.7534,1.3354;1.905,-1.0474,.8132;-.1792,-2.1588,.6161;-2.8454,2.9344,-1.1102;-3.0336,3.342,-1.9624;.5169,1.3034,1.7143;.0853,.7103,2.4168;-3.3949,3.3895,-.4629;-.112,1.3863,.9305;2.2716,-.1493,.7059;2.3025,.0451,-.2495;.6612,-1.7309,-2.5821;1.1295,-.8759,-2.6014;.4913,-2.2565,1.3282;.7043,-3.1948,1.3871;-.4925,-.495,3.2179;-.4924,-.6036,4.1743;-.1778,-1.3222,2.8029;-1.2048,-1.5295,-.7258;-2.0632,-1.9418,-.8757;-.6431,-1.7133,-1.5223;-.8218,1.2245,-.5154;-1.5519,1.8441,-.7421;-1.1633,.3087,-.6022;.8108,-2.1774,-3.4207; Optimization basicity/ CONF44 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/CONF44/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 3 4 4 5 6 6 7 7 7 9 9 10 12 13 15 15 15 17 17 19 19 22 22 22 25 25 2 3 14 16 25 9 13 13 17 22 8 11 26 10 12 19 25 14 16 24 28 18 21 20 21 23 24 27 26 27 0.9639 0.9792 1.9149 1.8686 1.8825 1.056 1.4452 0.9759 0.983 1.8024 0.9633 0.9634 1.7313 1.0156 1.0083 1.5584 1.6189 0.9755 0.975 1.6807 0.9618 0.964 1.8696 0.9626 0.9775 0.964 0.9918 1.8428 0.9841 0.9812 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 14 1 8 8 11 4 4 10 4 4 5 1 16 16 24 1 6 6 18 10 10 20 17 6 6 6 23 23 24 3 3 3 12 12 26 22 1 1 1 1 1 1 3 7 7 7 9 9 9 13 13 13 14 15 15 15 16 17 17 17 19 19 19 21 22 22 22 22 22 22 25 25 25 25 25 25 27 3 14 16 14 16 16 25 11 26 26 10 12 12 5 14 14 13 24 28 28 15 18 21 21 20 21 21 19 23 24 27 24 27 27 12 26 27 26 27 27 25 107.5687 120.7443 123.4766 102.0212 105.5246 94.7858 154.4328 106.4438 126.9109 125.511 105.852 104.3032 108.701 106.467 108.8242 107.6326 153.1034 112.0898 108.3683 132.4814 152.5014 106.9589 106.1201 121.1491 126.7255 108.4777 109.0429 150.8037 118.2341 102.1726 106.5898 107.4657 117.2039 103.0663 97.6114 120.5047 102.3894 117.9129 108.9558 108.0004 160.8626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 17 9 9 15 7 9 17 9 9 15 7 4 6 10 12 24 26 4 6 10 12 24 26 13 22 19 25 22 25 13 22 19 25 22 25 3 4 5 6 3 23 3 4 5 6 3 23 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 175.0666 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.3889 166.066 169.1569 165.4994 180.008 189.247 177.4373 186.2944 192.3182 191.9365 181.2382 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 14 16 2 3 16 2 3 14 1 1 1 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 16 16 16 28 28 28 18 18 18 21 21 21 4 5 24 28 6 18 10 20 6 23 24 3 12 26 1 1 1 1 1 1 1 1 1 3 3 3 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 17 17 17 17 17 17 13 13 15 15 17 17 19 19 22 22 22 25 25 25 3 3 3 14 14 14 16 16 16 25 25 25 25 25 25 25 25 25 13 13 13 13 19 19 19 19 25 25 25 25 25 25 22 22 22 22 22 22 22 22 22 22 22 22 14 14 16 16 21 21 21 21 27 27 27 27 27 27 25 25 25 13 13 13 15 15 15 12 26 27 3 12 27 3 12 27 5 14 5 14 20 21 20 21 3 26 27 3 26 27 6 23 27 6 23 27 23 24 27 23 24 27 1 1 1 1 19 19 17 17 25 25 25 22 22 22 -165.7016 -37.7015 60.7913 119.7925 0.7314 -106.2726 -170.5204 -46.5142 57.3826 65.8719 -165.307 -45.5291 22.6935 141.7904 -94.6634 -143.4758 -24.379 99.1672 28.9648 142.5773 -83.2632 30.3492 105.5082 -24.8266 -146.9085 82.7566 -30.1317 -160.3196 73.6303 -138.9139 90.8982 -35.152 -91.2363 142.0845 16.1459 120.2473 -6.4318 -132.3705 53.119 -66.9939 -173.0772 -82.0886 157.7985 51.7152 -20.261 94.7377 20.58 175.1005 -59.3954 178.6358 -22.2033 -163.6775 48.6173 -176.298 -58.5406 38.9383 -63.7023 167.0965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00049 0.00053 0.00070 0.00077 0.00100 0.00103 0.00105 0.00208 0.00247 0.00347 0.00375 0.00464 0.00521 0.00611 0.00631 0.00664 0.00716 0.00751 0.00800 0.00878 0.00939 0.00996 0.01082 0.01119 0.01245 0.01305 0.01349 0.01422 0.01489 0.01543 0.01568 0.01709 0.01769 0.01808 0.01879 0.01978 0.02196 0.02251 0.02344 0.02507 0.02562 0.02800 0.03257 0.03393 0.03925 0.04375 0.04794 0.05227 0.05440 0.06040 0.06263 0.06550 0.07518 0.08126 0.08333 0.09046 0.10358 0.13001 0.29647 0.36340 0.37148 0.41599 0.42435 0.44996 0.45415 0.46526 0.47082 0.47390 0.47735 0.48790 0.53317 0.53389 0.53422 0.53442 0.53881 0.53921 0.54171 Angle between quadratic step and forces= 61.72 degrees. 1 2 3 0.00183908 0.00000380 0.00000000 0.00000362 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 1.82143 1.85043 3.61862 3.53123 3.55734 1.99559 2.73096 1.84427 1.85751 3.40604 1.82028 1.82055 3.27160 1.91928 1.90534 2.94486 3.05925 1.84349 1.84241 3.17605 1.81754 1.82175 3.53308 1.81907 1.84712 1.82174 1.87419 3.48240 1.85965 1.85418 1.87743 2.10739 2.15507 1.78061 1.84175 1.65432 2.69536 1.85780 2.21501 2.19058 1.84747 1.82043 1.89719 1.85820 1.89934 1.87854 2.67216 1.95634 1.89138 2.31224 2.66165 1.86678 1.85215 2.11445 2.21178 1.89329 1.90316 2.63202 2.06357 1.78325 1.86034 1.87563 2.04559 1.79885 1.70364 2.10320 1.78703 2.05797 1.90164 1.88496 2.80758 3.05549 2.86913 2.89840 2.95234 2.88851 3.14173 3.30298 3.09686 3.25145 3.35659 3.34992 3.16320 -2.89204 -0.65801 1.06101 2.09077 0.01277 -1.85481 -2.97614 -0.81183 1.00151 1.14968 -2.88515 -0.79463 0.39608 2.47471 -1.65219 -2.50413 -0.42549 1.73079 0.50553 2.48844 -1.45322 0.52969 1.84147 -0.43331 -2.56404 1.44438 -0.52590 -2.79810 1.28509 -2.42451 1.58647 -0.61352 -1.59237 2.47984 0.28180 2.09871 -0.11226 -2.31030 0.92710 -1.16926 -3.02077 -1.43272 2.75410 0.90260 -0.35362 1.65348 0.35919 3.05608 -1.03665 3.11778 -0.38752 -2.85671 0.84853 -3.07698 -1.02173 0.67960 -1.11182 2.91638 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -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 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 0.00146 -0.00033 -0.00113 -0.00029 0.00053 -0.00007 -0.00002 0.00053 -0.00001 -0.00001 -0.00027 0.00015 -0.00017 -0.00077 0.00099 -0.00004 -0.00000 -0.00012 0.00002 0.00000 -0.00238 -0.00001 0.00011 -0.00000 0.00006 -0.00002 0.00003 -0.00002 0.00015 -0.00054 0.00247 0.00049 0.00125 -0.00400 0.00054 0.00018 -0.00053 -0.00008 0.00013 0.00008 0.00017 0.00026 0.00079 0.00012 -0.00161 0.00028 -0.00006 -0.00268 -0.00092 0.00004 0.00043 0.00047 0.00082 -0.00026 0.00014 0.00103 -0.00094 -0.00164 0.00106 0.00015 0.00062 0.00058 -0.00011 -0.00050 0.00040 0.00017 0.00002 0.00007 -0.00091 0.00041 -0.00029 -0.00007 -0.00011 0.00027 -0.00024 -0.00000 0.00007 0.00001 0.00049 0.00091 -0.00018 0.00169 0.00142 -0.00238 -0.00408 -0.00436 -0.00474 -0.00303 0.00034 -0.00017 -0.00027 -0.00045 -0.00034 -0.00148 -0.00178 -0.00158 0.00094 0.00063 0.00084 -0.00046 0.00017 -0.00075 -0.00011 0.00070 -0.00002 0.00087 0.00015 -0.00037 0.00036 -0.00003 -0.00050 0.00023 -0.00016 -0.00439 -0.00195 -0.00349 0.00058 0.00301 0.00148 -0.00172 0.00003 -0.00040 -0.00275 -0.00100 -0.00144 0.00342 0.00420 0.00361 -0.00124 0.00088 0.00010 0.00003 -0.00102 -0.00065 -0.00036 0.00057 0.00156 0.00151 0.00123 -0.00003 0.00004 0.00146 -0.00033 -0.00113 -0.00028 0.00053 -0.00007 -0.00002 0.00053 -0.00001 -0.00001 -0.00027 0.00015 -0.00017 -0.00077 0.00099 -0.00004 -0.00000 -0.00012 0.00002 0.00000 -0.00238 -0.00001 0.00011 -0.00000 0.00006 -0.00002 0.00003 -0.00002 0.00015 -0.00053 0.00247 0.00049 0.00125 -0.00400 0.00054 0.00018 -0.00053 -0.00008 0.00013 0.00008 0.00017 0.00026 0.00079 0.00012 -0.00161 0.00028 -0.00007 -0.00268 -0.00092 0.00004 0.00043 0.00047 0.00082 -0.00026 0.00014 0.00103 -0.00094 -0.00164 0.00106 0.00015 0.00062 0.00058 -0.00011 -0.00050 0.00040 0.00017 0.00002 0.00007 -0.00091 0.00041 -0.00029 -0.00007 -0.00011 0.00027 -0.00024 -0.00000 0.00007 0.00002 0.00049 0.00091 -0.00018 0.00169 0.00142 -0.00238 -0.00408 -0.00436 -0.00473 -0.00304 0.00034 -0.00018 -0.00027 -0.00045 -0.00034 -0.00148 -0.00178 -0.00158 0.00094 0.00063 0.00084 -0.00047 0.00017 -0.00075 -0.00012 0.00070 -0.00002 0.00087 0.00015 -0.00037 0.00036 -0.00003 -0.00050 0.00023 -0.00016 -0.00439 -0.00195 -0.00349 0.00058 0.00301 0.00148 -0.00172 0.00003 -0.00040 -0.00275 -0.00100 -0.00144 0.00342 0.00420 0.00360 -0.00125 0.00088 0.00010 0.00003 -0.00102 -0.00065 -0.00036 0.00057 0.00155 0.00151 0.00123 1.82140 1.85047 3.62007 3.53090 3.55621 1.99531 2.73149 1.84420 1.85749 3.40657 1.82027 1.82054 3.27133 1.91943 1.90517 2.94410 3.06024 1.84346 1.84241 3.17592 1.81756 1.82175 3.53070 1.81906 1.84723 1.82174 1.87424 3.48238 1.85968 1.85416 1.87757 2.10685 2.15754 1.78110 1.84300 1.65032 2.69590 1.85798 2.21448 2.19050 1.84760 1.82051 1.89736 1.85846 1.90013 1.87866 2.67055 1.95662 1.89132 2.30956 2.66073 1.86683 1.85257 2.11492 2.21260 1.89303 1.90329 2.63305 2.06263 1.78161 1.86140 1.87578 2.04622 1.79943 1.70353 2.10270 1.78743 2.05814 1.90165 1.88503 2.80667 3.05590 2.86884 2.89833 2.95223 2.88878 3.14149 3.30298 3.09694 3.25147 3.35708 3.35083 3.16303 -2.89035 -0.65660 1.05862 2.08669 0.00841 -1.85954 -2.97918 -0.81148 1.00134 1.14941 -2.88561 -0.79498 0.39460 2.47293 -1.65377 -2.50318 -0.42486 1.73163 0.50507 2.48861 -1.45397 0.52958 1.84216 -0.43333 -2.56316 1.44453 -0.52627 -2.79775 1.28506 -2.42500 1.58670 -0.61368 -1.59676 2.47789 0.27831 2.09929 -0.10924 -2.30882 0.92538 -1.16923 -3.02117 -1.43547 2.75310 0.90117 -0.35020 1.65768 0.36279 3.05483 -1.03577 3.11788 -0.38749 -2.85773 0.84788 -3.07734 -1.02116 0.68116 -1.11030 2.91762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000007 0.008224 0.001839 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.256335e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 612.6721093222 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) -0.0254586044 0.000000 0.963857 0.000000 0.979204 1.567685 0.000000 3.212182 3.824556 2.982105 0.000000 3.259211 4.042235 3.448392 1.959732 0.000000 4.233491 5.192091 4.083107 3.360165 2.370195 0.000000 4.986372 5.274510 4.024613 5.311474 6.489973 6.002433 0.000000 5.284618 5.448061 4.376191 6.054704 7.166599 6.712317 0.963250 0.000000 3.774099 4.353242 3.282559 1.056023 2.874897 3.698311 4.684251 5.502671 0.000000 4.539818 5.217246 4.055182 1.653070 2.995345 3.397692 5.096550 5.985855 1.015638 0.000000 5.796955 6.090332 4.822407 5.705582 7.028751 6.502983 0.963393 1.543165 4.939019 5.251911 0.000000 3.328760 3.939041 2.640406 1.630299 3.163033 3.559649 3.745982 4.552961 1.008263 1.644622 4.090481 0.000000 2.819645 3.462242 3.033134 1.445159 0.975947 3.170559 6.244244 6.888686 2.491202 2.906129 6.782223 2.844284 0.000000 1.914889 2.546149 2.325229 1.987447 1.575096 3.430040 5.965682 6.502107 2.937406 3.530944 6.609942 3.003535 0.975535 0.000000 2.770277 3.496276 3.079206 4.687420 3.679938 3.334314 6.018958 6.306372 5.261793 5.592826 6.867462 4.759540 3.988192 3.359847 0.000000 1.868644 2.531367 2.330271 4.265603 3.505781 3.702796 5.704555 5.960762 4.873410 5.365522 6.575535 4.374215 3.573671 2.784907 0.974961 0.000000 4.541949 5.463251 4.488310 3.125836 1.930122 0.982951 6.635060 7.388890 3.580842 3.186168 7.084324 3.713721 2.827809 3.326630 3.949050 4.213628 0.000000 5.212178 6.125306 5.266878 3.998583 2.526317 1.564718 7.510248 8.241426 4.514009 4.085767 7.973668 4.675611 3.492183 3.966045 4.230724 4.633143 0.964029 0.000000 5.639625 6.433437 5.207233 2.905444 3.440254 3.104114 6.002388 6.929273 2.552258 1.558354 6.087800 2.985958 3.750917 4.486257 6.041329 6.053092 2.764330 3.474625 0.000000 6.537194 7.307083 6.126901 3.638678 4.152269 3.895858 6.780850 7.725600 3.272194 2.269172 6.772984 3.824468 4.458196 5.272818 6.946253 6.972467 3.435140 3.989377 0.962611 0.000000 5.416771 6.273101 5.107456 2.958020 2.893500 2.341412 6.367646 7.253874 2.926008 2.085524 6.573851 3.293330 3.431082 4.163972 5.465275 5.578088 1.869627 2.507882 0.977454 1.579882 0.000000 3.798973 4.721039 3.433611 3.988708 3.503072 1.802397 4.771304 5.348365 4.116231 4.069022 5.390928 3.526940 4.004973 3.873882 2.639736 3.064898 2.761193 3.298854 4.138844 5.037476 3.681011 0.000000 4.660242 5.550851 4.247883 4.868244 4.404383 2.412875 4.944116 5.481014 4.888379 4.742408 5.510620 4.259803 4.950230 4.837237 3.221561 3.782456 3.388455 3.788051 4.617101 5.455379 4.179856 0.964025 0.000000 3.363184 4.255553 3.201773 4.261817 3.519987 2.232958 5.159609 5.609381 4.573992 4.681949 5.893567 3.988228 3.988257 3.658987 1.680692 2.237789 3.115554 3.531909 4.896487 5.805613 4.367688 0.991777 1.576985 0.000000 2.797881 3.429553 1.882462 2.880709 3.789695 3.624888 2.715233 3.386706 2.601880 3.112078 3.363219 1.618884 3.598310 3.350035 3.899303 3.545489 4.152101 5.047633 4.123409 5.044223 4.232225 2.788386 3.419975 3.110694 0.000000 3.500417 3.977280 2.528394 3.720106 4.767577 4.444337 1.731257 2.434783 3.256713 3.734259 2.421360 2.254057 4.548591 4.282015 4.589543 4.247986 5.027456 5.917306 4.719660 5.593325 4.947818 3.391378 3.822573 3.753642 0.984084 0.000000 3.063975 3.848933 2.301952 3.192564 3.640932 2.922539 3.159388 3.814342 3.029550 3.291547 3.806695 2.148369 3.703926 3.493615 3.377705 3.264520 3.611649 4.440692 3.960871 4.908900 3.902018 1.842805 2.439174 2.281652 0.981191 1.589946 0.000000 3.429959 3.996046 3.832992 5.611126 4.516664 4.156461 6.696030 6.882601 6.210527 6.552984 7.578092 5.699558 4.824568 4.149831 0.961802 1.570544 4.760264 4.915411 6.971342 7.865089 6.359435 3.427057 3.846041 2.435814 4.762225 5.378624 4.245228 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:-.8632,1.7686,1.6529;-1.3723,2.0389,2.4254;-1.3329,1.0163,1.2378;.9304,-.8952,1.5791;2.0686,.5535,.9109;1.6998,.3981,-1.4253;-3.9103,-1.5315,-.5125;-4.77,-1.1014,-.4513;.4099,-1.765,1.283;1.0111,-2.2329,.6113;-4.0836,-2.4703,-.6418;-.4038,-1.4162,.8005;1.5894,.3805,1.7433;.9112,1.0745,1.8436;-.0779,3.1079,-.6414;-.429,2.923,.2491;2.5004,.1298,-.922;3.2498,.5856,-1.3221;2.0027,-2.563,-.5446;2.6399,-3.2842,-.5681;2.4468,-1.7361,-.8174;.0114,.7969,-1.9141;-.2109,.7679,-2.8517;-.0754,1.7391,-1.6166;-1.4873,-.4564,.0755;-2.3704,-.8357,-.1356;-1.0995,-.1095,-.7564;-.2115,4.0411,-.8322; 0.7038064 0.6141263 0.4756824 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661255870135 -688.661255870 1 6.864477841419e+02 -2.841011957480e+03 8.532562667503e+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. 8534 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818843. 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= 3.59D+01 1.29D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.35D+00 1.86D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.15D-02 8.43D-03. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 3.23D-05 5.68D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.30D-08 2.99D-05. 45 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.37D-11 5.25D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.15D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 469 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.781 -0.661 78.461 -1.868 1.764 70.894 89.022 -0.262 91.050 -2.393 1.735 84.844 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4162.800S Tue Aug 1 12:18:58 2023 -19.30919 -19.27735 -19.27712 -19.27667 -19.27444 -19.27248 -19.27126 -19.26579 -19.25983 -1.21828 -1.17422 -1.16887 -1.16660 -1.16262 -1.15836 -1.15307 -1.14796 -1.14279 -0.71978 -0.70264 -0.70145 -0.69299 -0.69017 -0.68601 -0.68544 -0.68044 -0.67786 -0.67250 -0.58823 -0.57299 -0.55983 -0.55828 -0.54545 -0.53461 -0.52806 -0.52281 -0.51229 -0.47964 -0.47618 -0.47506 -0.47231 -0.46805 -0.46763 -0.46032 -0.45392 -0.13414 -0.10603 -0.09744 -0.08801 -0.07069 -0.06358 -0.04455 -0.03467 -0.02560 -0.01586 -0.01223 -0.00008 0.00158 0.00899 0.01386 0.01826 0.01870 0.03195 0.03674 0.04087 0.04802 0.05610 0.06223 0.06658 0.07269 0.08083 0.09269 0.09426 0.10021 0.10808 0.11176 0.11256 0.11635 0.12406 0.12545 0.13514 0.13831 0.14273 0.14411 0.14853 0.15897 0.16258 0.16758 0.18537 0.18786 0.19290 0.20640 0.22278 0.24820 0.28313 0.29393 0.31868 0.32397 0.33209 0.35312 0.36180 0.37098 0.39035 0.39538 0.39964 0.40635 0.41143 0.41363 0.43118 0.44159 0.45391 0.46326 0.47650 0.48442 0.49622 0.51305 0.51879 0.53180 0.56735 0.76181 0.77830 0.78101 0.79562 0.80616 0.81894 0.82496 0.84833 0.85513 0.86259 0.86784 0.88546 0.89208 0.90173 0.90562 0.91566 0.91727 0.93094 0.93275 0.94416 0.95635 0.95930 0.96292 0.97442 0.99315 1.00353 1.02389 1.07396 1.09549 1.10779 1.11758 1.12619 1.14002 1.14534 1.14909 1.17317 1.18279 1.19764 1.21753 1.23152 1.23559 1.24174 1.27358 1.28420 1.29375 1.30210 1.31211 1.32576 1.33138 1.36926 1.37507 1.38488 1.40219 1.42308 1.42601 1.44803 1.44895 1.47393 1.48941 1.49230 1.50483 1.53782 1.54712 1.57291 1.58327 1.59932 1.61785 1.64242 1.65628 1.67256 1.71923 1.75843 1.77232 1.84135 1.88098 1.89122 1.89467 1.90093 1.91391 1.94701 2.02056 2.05207 2.08762 2.09972 2.11897 2.12573 2.15006 2.17479 2.20317 2.21272 2.21694 2.23863 2.25050 2.29800 2.32794 2.34445 2.38045 2.39777 2.42313 2.43594 2.49793 2.50977 2.51712 2.52935 2.56693 2.60240 2.62448 2.63728 2.65420 2.69775 2.72457 2.75588 2.93347 2.93662 2.93861 2.94595 2.96231 2.98310 2.98678 2.99336 2.99455 3.00211 3.00432 3.02652 3.03485 3.04303 3.06331 3.07703 3.14079 3.14669 3.15632 3.16076 3.16871 3.18582 3.18944 3.20128 3.22468 3.23109 3.41031 3.54139 3.55168 3.56417 3.57005 3.57464 3.59035 3.59753 3.61399 3.68598 3.72226 3.74362 3.75118 3.76357 3.77165 3.77873 3.78958 3.80225 3.82549 4.79307 4.81867 4.82804 4.84940 4.88490 4.89814 4.91102 4.92495 5.01622 5.17764 5.22656 5.24712 5.25245 5.28515 5.30699 5.34132 5.35925 5.47922 5.49968 5.50736 5.51391 5.53019 5.54116 5.54694 5.57445 5.58974 5.62156 49.71746 49.72692 49.74444 49.75983 49.76890 49.77280 49.78584 49.81272 49.82773 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 -0.679824 0.333655 0.345503 0.405815 0.343364 0.356927 -0.626757 0.309698 -0.516271 0.438338 0.308893 0.419530 -0.589789 0.353450 -0.678434 0.362028 -0.680073 0.325433 -0.641226 0.328665 0.357937 -0.709009 0.325272 0.403835 -0.849483 0.549864 0.362158 0.340501 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 -0.000666 -0.008166 0.747412 0.107024 0.024095 0.002287 0.045376 0.020098 0.062540 1.00000 -1.14449171e+00 1.88975681e-01 -1.09949323e+00 7.77812935e+01 -6.60947548e-01 7.84605213e+01 -1.86769593e+00 1.76373069e+00 7.08940183e+01 -5.0823 0.0007 0.0008 0.0010 2.3955 4.6372 32.4142 39.1725 45.5540 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 32.4119 39.1723 45.5512 60.6128 68.1451 79.0853 82.7000 88.7466 98.8471 110.0800 157.3753 163.9460 184.9013 194.5596 209.1111 217.6564 221.0758 223.5643 246.7732 249.2692 271.3198 295.2792 316.4222 323.2264 342.7106 360.8164 391.4058 406.3713 406.8012 421.0268 462.2031 506.8947 545.2543 567.6737 574.1532 595.8324 661.4062 673.2654 700.9926 744.2067 764.0192 803.6322 831.9961 861.2820 919.1272 981.1208 988.8940 1035.7895 1430.2421 1622.4089 1631.2559 1634.8988 1639.7265 1644.5833 1661.0637 1665.1156 1670.0797 1743.5105 1837.8151 2258.2068 2892.5579 3059.4860 3296.8418 3444.5607 3461.6427 3529.8419 3560.7543 3575.5308 3601.6209 3622.4604 3666.5300 3813.5856 3852.0286 3855.5790 3859.7156 3877.4302 3888.4301 3908.3270 4.7875 5.3113 5.1711 5.3620 4.9534 1.1507 4.7298 4.5611 5.5878 6.0837 4.8454 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-0.000003255 0.000016587 -0.000006540 -0.000009571 0.000001556 -0.000003303 -0.000018484 -0.000008326 0.000005348 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5875,.78,-1.8667;2.0653,1.4627,-2.3512;.7449,1.1717,-1.5577;1.3349,.7534,1.3354;1.905,-1.0474,.8132;-.1792,-2.1588,.6161;-2.8454,2.9344,-1.1102;-3.0336,3.342,-1.9624;.5169,1.3034,1.7143;.0853,.7103,2.4168;-3.3949,3.3895,-.4629;-.112,1.3863,.9305;2.2716,-.1493,.7059;2.3025,.0451,-.2495;.6612,-1.7309,-2.5821;1.1295,-.8759,-2.6014;.4913,-2.2565,1.3282;.7043,-3.1948,1.3871;-.4925,-.495,3.2179;-.4924,-.6036,4.1743;-.1778,-1.3222,2.8029;-1.2048,-1.5295,-.7258;-2.0632,-1.9418,-.8757;-.6431,-1.7133,-1.5223;-.8218,1.2245,-.5154;-1.5519,1.8441,-.7421;-1.1633,.3087,-.6022;.8108,-2.1774,-3.4207; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5875,.78,-1.8667;2.0653,1.4627,-2.3512;.7449,1.1717,-1.5577;1.3349,.7534,1.3354;1.905,-1.0474,.8132;-.1792,-2.1588,.6161;-2.8454,2.9344,-1.1102;-3.0336,3.342,-1.9624;.5169,1.3034,1.7143;.0853,.7103,2.4168;-3.3949,3.3895,-.4629;-.112,1.3863,.9305;2.2716,-.1493,.7059;2.3025,.0451,-.2495;.6612,-1.7309,-2.5821;1.1295,-.8759,-2.6014;.4913,-2.2565,1.3282;.7043,-3.1948,1.3871;-.4925,-.495,3.2179;-.4924,-.6036,4.1743;-.1778,-1.3222,2.8029;-1.2048,-1.5295,-.7258;-2.0632,-1.9418,-.8757;-.6431,-1.7133,-1.5223;-.8218,1.2245,-.5154;-1.5519,1.8441,-.7421;-1.1633,.3087,-.6022;.8108,-2.1774,-3.4207; 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/ CONF44 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 45 612.6721093222 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) -0.0254586044 0.000000 0.963857 0.000000 0.979204 1.567685 0.000000 3.212182 3.824556 2.982105 0.000000 3.259211 4.042235 3.448392 1.959732 0.000000 4.233491 5.192091 4.083107 3.360165 2.370195 0.000000 4.986372 5.274510 4.024613 5.311474 6.489973 6.002433 0.000000 5.284618 5.448061 4.376191 6.054704 7.166599 6.712317 0.963250 0.000000 3.774099 4.353242 3.282559 1.056023 2.874897 3.698311 4.684251 5.502671 0.000000 4.539818 5.217246 4.055182 1.653070 2.995345 3.397692 5.096550 5.985855 1.015638 0.000000 5.796955 6.090332 4.822407 5.705582 7.028751 6.502983 0.963393 1.543165 4.939019 5.251911 0.000000 3.328760 3.939041 2.640406 1.630299 3.163033 3.559649 3.745982 4.552961 1.008263 1.644622 4.090481 0.000000 2.819645 3.462242 3.033134 1.445159 0.975947 3.170559 6.244244 6.888686 2.491202 2.906129 6.782223 2.844284 0.000000 1.914889 2.546149 2.325229 1.987447 1.575096 3.430040 5.965682 6.502107 2.937406 3.530944 6.609942 3.003535 0.975535 0.000000 2.770277 3.496276 3.079206 4.687420 3.679938 3.334314 6.018958 6.306372 5.261793 5.592826 6.867462 4.759540 3.988192 3.359847 0.000000 1.868644 2.531367 2.330271 4.265603 3.505781 3.702796 5.704555 5.960762 4.873410 5.365522 6.575535 4.374215 3.573671 2.784907 0.974961 0.000000 4.541949 5.463251 4.488310 3.125836 1.930122 0.982951 6.635060 7.388890 3.580842 3.186168 7.084324 3.713721 2.827809 3.326630 3.949050 4.213628 0.000000 5.212178 6.125306 5.266878 3.998583 2.526317 1.564718 7.510248 8.241426 4.514009 4.085767 7.973668 4.675611 3.492183 3.966045 4.230724 4.633143 0.964029 0.000000 5.639625 6.433437 5.207233 2.905444 3.440254 3.104114 6.002388 6.929273 2.552258 1.558354 6.087800 2.985958 3.750917 4.486257 6.041329 6.053092 2.764330 3.474625 0.000000 6.537194 7.307083 6.126901 3.638678 4.152269 3.895858 6.780850 7.725600 3.272194 2.269172 6.772984 3.824468 4.458196 5.272818 6.946253 6.972467 3.435140 3.989377 0.962611 0.000000 5.416771 6.273101 5.107456 2.958020 2.893500 2.341412 6.367646 7.253874 2.926008 2.085524 6.573851 3.293330 3.431082 4.163972 5.465275 5.578088 1.869627 2.507882 0.977454 1.579882 0.000000 3.798973 4.721039 3.433611 3.988708 3.503072 1.802397 4.771304 5.348365 4.116231 4.069022 5.390928 3.526940 4.004973 3.873882 2.639736 3.064898 2.761193 3.298854 4.138844 5.037476 3.681011 0.000000 4.660242 5.550851 4.247883 4.868244 4.404383 2.412875 4.944116 5.481014 4.888379 4.742408 5.510620 4.259803 4.950230 4.837237 3.221561 3.782456 3.388455 3.788051 4.617101 5.455379 4.179856 0.964025 0.000000 3.363184 4.255553 3.201773 4.261817 3.519987 2.232958 5.159609 5.609381 4.573992 4.681949 5.893567 3.988228 3.988257 3.658987 1.680692 2.237789 3.115554 3.531909 4.896487 5.805613 4.367688 0.991777 1.576985 0.000000 2.797881 3.429553 1.882462 2.880709 3.789695 3.624888 2.715233 3.386706 2.601880 3.112078 3.363219 1.618884 3.598310 3.350035 3.899303 3.545489 4.152101 5.047633 4.123409 5.044223 4.232225 2.788386 3.419975 3.110694 0.000000 3.500417 3.977280 2.528394 3.720106 4.767577 4.444337 1.731257 2.434783 3.256713 3.734259 2.421360 2.254057 4.548591 4.282015 4.589543 4.247986 5.027456 5.917306 4.719660 5.593325 4.947818 3.391378 3.822573 3.753642 0.984084 0.000000 3.063975 3.848933 2.301952 3.192564 3.640932 2.922539 3.159388 3.814342 3.029550 3.291547 3.806695 2.148369 3.703926 3.493615 3.377705 3.264520 3.611649 4.440692 3.960871 4.908900 3.902018 1.842805 2.439174 2.281652 0.981191 1.589946 0.000000 3.429959 3.996046 3.832992 5.611126 4.516664 4.156461 6.696030 6.882601 6.210527 6.552984 7.578092 5.699558 4.824568 4.149831 0.961802 1.570544 4.760264 4.915411 6.971342 7.865089 6.359435 3.427057 3.846041 2.435814 4.762225 5.378624 4.245228 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:-.8632,1.7686,1.6529;-1.3723,2.0389,2.4254;-1.3329,1.0163,1.2378;.9304,-.8952,1.5791;2.0686,.5535,.9109;1.6998,.3981,-1.4253;-3.9103,-1.5315,-.5125;-4.77,-1.1014,-.4513;.4099,-1.765,1.283;1.0111,-2.2329,.6113;-4.0836,-2.4703,-.6418;-.4038,-1.4162,.8005;1.5894,.3805,1.7433;.9112,1.0745,1.8436;-.0779,3.1079,-.6414;-.429,2.923,.2491;2.5004,.1298,-.922;3.2498,.5856,-1.3221;2.0027,-2.563,-.5446;2.6399,-3.2842,-.5681;2.4468,-1.7361,-.8174;.0114,.7969,-1.9141;-.2109,.7679,-2.8517;-.0754,1.7391,-1.6166;-1.4873,-.4564,.0755;-2.3704,-.8357,-.1356;-1.0995,-.1095,-.7564;-.2115,4.0411,-.8322; 0.7038064 0.6141263 0.4756824 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661255870149 -688.661255870 1 6.864478051894e+02 -2.841011962560e+03 8.532562507830e+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. PT54.300S Tue Aug 1 12:19:05 2023 -19.30919 -19.27735 -19.27712 -19.27667 -19.27444 -19.27248 -19.27126 -19.26579 -19.25983 -1.21828 -1.17422 -1.16887 -1.16660 -1.16262 -1.15836 -1.15307 -1.14796 -1.14279 -0.71978 -0.70264 -0.70145 -0.69299 -0.69017 -0.68601 -0.68544 -0.68044 -0.67786 -0.67250 -0.58823 -0.57299 -0.55983 -0.55828 -0.54545 -0.53461 -0.52806 -0.52281 -0.51229 -0.47964 -0.47618 -0.47506 -0.47231 -0.46805 -0.46763 -0.46032 -0.45392 -0.13414 -0.10603 -0.09744 -0.08801 -0.07069 -0.06358 -0.04455 -0.03467 -0.02560 -0.01586 -0.01223 -0.00008 0.00158 0.00899 0.01386 0.01826 0.01870 0.03195 0.03674 0.04087 0.04802 0.05610 0.06223 0.06658 0.07269 0.08083 0.09269 0.09426 0.10021 0.10808 0.11176 0.11256 0.11635 0.12406 0.12545 0.13514 0.13831 0.14273 0.14411 0.14853 0.15897 0.16258 0.16758 0.18537 0.18786 0.19290 0.20640 0.22278 0.24820 0.28313 0.29393 0.31868 0.32397 0.33209 0.35311 0.36180 0.37098 0.39035 0.39538 0.39964 0.40635 0.41143 0.41363 0.43118 0.44159 0.45391 0.46326 0.47650 0.48442 0.49622 0.51305 0.51879 0.53180 0.56735 0.76181 0.77830 0.78101 0.79562 0.80616 0.81894 0.82496 0.84833 0.85513 0.86259 0.86784 0.88546 0.89208 0.90173 0.90562 0.91566 0.91727 0.93094 0.93275 0.94416 0.95635 0.95930 0.96292 0.97442 0.99315 1.00353 1.02389 1.07396 1.09549 1.10779 1.11758 1.12619 1.14002 1.14534 1.14909 1.17317 1.18279 1.19764 1.21753 1.23152 1.23559 1.24174 1.27358 1.28420 1.29375 1.30210 1.31211 1.32576 1.33138 1.36926 1.37507 1.38488 1.40219 1.42308 1.42601 1.44803 1.44895 1.47393 1.48941 1.49230 1.50483 1.53782 1.54712 1.57291 1.58327 1.59932 1.61785 1.64242 1.65628 1.67256 1.71923 1.75843 1.77232 1.84134 1.88098 1.89122 1.89467 1.90093 1.91391 1.94701 2.02056 2.05207 2.08762 2.09972 2.11897 2.12573 2.15006 2.17479 2.20317 2.21272 2.21694 2.23863 2.25050 2.29800 2.32794 2.34445 2.38045 2.39777 2.42313 2.43594 2.49793 2.50977 2.51712 2.52935 2.56693 2.60240 2.62448 2.63728 2.65420 2.69775 2.72457 2.75588 2.93347 2.93662 2.93861 2.94595 2.96231 2.98310 2.98678 2.99336 2.99455 3.00211 3.00432 3.02652 3.03485 3.04303 3.06331 3.07703 3.14079 3.14669 3.15632 3.16076 3.16871 3.18582 3.18944 3.20128 3.22468 3.23109 3.41031 3.54139 3.55168 3.56417 3.57005 3.57464 3.59035 3.59753 3.61399 3.68598 3.72226 3.74362 3.75118 3.76357 3.77165 3.77873 3.78958 3.80225 3.82549 4.79307 4.81867 4.82804 4.84940 4.88490 4.89814 4.91102 4.92495 5.01622 5.17764 5.22656 5.24712 5.25245 5.28515 5.30699 5.34132 5.35925 5.47922 5.49968 5.50736 5.51391 5.53019 5.54116 5.54694 5.57445 5.58974 5.62156 49.71746 49.72692 49.74444 49.75983 49.76890 49.77280 49.78584 49.81272 49.82773 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 -0.679825 0.333656 0.345503 0.405815 0.343364 0.356927 -0.626758 0.309698 -0.516271 0.438338 0.308893 0.419530 -0.589789 0.353450 -0.678434 0.362028 -0.680073 0.325433 -0.641227 0.328666 0.357937 -0.709010 0.325272 0.403835 -0.849482 0.549864 0.362158 0.340501 1.00000 -2.9090 0.4803 -2.7946 4.0624 -12.5468 -26.8641 -46.0224 -0.2931 -7.0547 2.1440 15.9310 1.6137 -17.5446 -0.2931 -7.0547 2.1440 -91.6879 18.6914 -22.2675 -9.9217 -66.7720 -32.9774 -11.1944 29.1632 -11.5710 -14.1833 -388.4980 -598.4022 -453.5887 175.6229 -25.9280 -69.0877 -0.2091 -52.7163 10.6537 -172.2796 -296.2808 -239.6054 50.4783 -7.1980 -21.4585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-176 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF44 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6612559 RMSD=4.407e-09 Dipole=-1.3352903,-0.0046877,-0.8783152 Quadrupole=-8.3845774,3.6681215,4.7164559,-9.0132041,-1.0646461,-7.1177832 PG=C01 [X(H19O9)] 0 1.5874817337 0.7800354904 -1.8667482671 0 2.0652854723 1.4627259499 -2.3511629511 0 0.7449151034 1.1717172621 -1.5577067275 0 1.3348631555 0.7533924514 1.3353742089 0 1.9049588629 -1.0474060655 0.8131999397 0 -0.1792086685 -2.1588085633 0.616081798 0 -2.8453631827 2.9344161404 -1.1101514078 0 -3.0335722686 3.3420482681 -1.9623627384 0 0.5168760995 1.3034083649 1.7142726359 0 0.0853238565 0.7103073073 2.416779084 0 -3.3949279502 3.3895101922 -0.4628535589 0 -0.1120068885 1.3862862472 0.9305436075 0 2.2715683061 -0.1493163816 0.7059410933 0 2.3024872042 0.0450683998 -0.2495314703 0 0.6612222756 -1.7308970254 -2.5820769437 0 1.1294522139 -0.875949223 -2.601429029 0 0.4913200359 -2.2564632564 1.3281546607 0 0.7043087546 -3.1948222001 1.3870659512 0 -0.4925137878 -0.4950348092 3.2178539358 0 -0.4923884348 -0.6036337736 4.1743198216 0 -0.1777841251 -1.3221968082 2.8029263904 0 -1.204786549 -1.5294552889 -0.725834026 0 -2.0631814956 -1.9418045401 -0.8757363808 0 -0.6430765126 -1.7133434816 -1.5222559138 0 -0.8217787024 1.2244747309 -0.5154255055 0 -1.5519389157 1.8440692208 -0.7421204118 0 -1.1632707859 0.3087265586 -0.6021657146 0 0.8107664652 -2.1774131314 -3.4207205146 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5875,.78,-1.8667;2.0653,1.4627,-2.3512;.7449,1.1717,-1.5577;1.3349,.7534,1.3354;1.905,-1.0474,.8132;-.1792,-2.1588,.6161;-2.8454,2.9344,-1.1102;-3.0336,3.342,-1.9624;.5169,1.3034,1.7143;.0853,.7103,2.4168;-3.3949,3.3895,-.4629;-.112,1.3863,.9305;2.2716,-.1493,.7059;2.3025,.0451,-.2495;.6612,-1.7309,-2.5821;1.1295,-.8759,-2.6014;.4913,-2.2565,1.3282;.7043,-3.1948,1.3871;-.4925,-.495,3.2179;-.4924,-.6036,4.1743;-.1778,-1.3222,2.8029;-1.2048,-1.5295,-.7258;-2.0632,-1.9418,-.8757;-.6431,-1.7133,-1.5223;-.8218,1.2245,-.5154;-1.5519,1.8441,-.7421;-1.1633,.3087,-.6022;.8108,-2.1774,-3.4207; 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/ CONF44 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 45 612.6721093222 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) -0.0254586044 0.000000 0.963857 0.000000 0.979204 1.567685 0.000000 3.212182 3.824556 2.982105 0.000000 3.259211 4.042235 3.448392 1.959732 0.000000 4.233491 5.192091 4.083107 3.360165 2.370195 0.000000 4.986372 5.274510 4.024613 5.311474 6.489973 6.002433 0.000000 5.284618 5.448061 4.376191 6.054704 7.166599 6.712317 0.963250 0.000000 3.774099 4.353242 3.282559 1.056023 2.874897 3.698311 4.684251 5.502671 0.000000 4.539818 5.217246 4.055182 1.653070 2.995345 3.397692 5.096550 5.985855 1.015638 0.000000 5.796955 6.090332 4.822407 5.705582 7.028751 6.502983 0.963393 1.543165 4.939019 5.251911 0.000000 3.328760 3.939041 2.640406 1.630299 3.163033 3.559649 3.745982 4.552961 1.008263 1.644622 4.090481 0.000000 2.819645 3.462242 3.033134 1.445159 0.975947 3.170559 6.244244 6.888686 2.491202 2.906129 6.782223 2.844284 0.000000 1.914889 2.546149 2.325229 1.987447 1.575096 3.430040 5.965682 6.502107 2.937406 3.530944 6.609942 3.003535 0.975535 0.000000 2.770277 3.496276 3.079206 4.687420 3.679938 3.334314 6.018958 6.306372 5.261793 5.592826 6.867462 4.759540 3.988192 3.359847 0.000000 1.868644 2.531367 2.330271 4.265603 3.505781 3.702796 5.704555 5.960762 4.873410 5.365522 6.575535 4.374215 3.573671 2.784907 0.974961 0.000000 4.541949 5.463251 4.488310 3.125836 1.930122 0.982951 6.635060 7.388890 3.580842 3.186168 7.084324 3.713721 2.827809 3.326630 3.949050 4.213628 0.000000 5.212178 6.125306 5.266878 3.998583 2.526317 1.564718 7.510248 8.241426 4.514009 4.085767 7.973668 4.675611 3.492183 3.966045 4.230724 4.633143 0.964029 0.000000 5.639625 6.433437 5.207233 2.905444 3.440254 3.104114 6.002388 6.929273 2.552258 1.558354 6.087800 2.985958 3.750917 4.486257 6.041329 6.053092 2.764330 3.474625 0.000000 6.537194 7.307083 6.126901 3.638678 4.152269 3.895858 6.780850 7.725600 3.272194 2.269172 6.772984 3.824468 4.458196 5.272818 6.946253 6.972467 3.435140 3.989377 0.962611 0.000000 5.416771 6.273101 5.107456 2.958020 2.893500 2.341412 6.367646 7.253874 2.926008 2.085524 6.573851 3.293330 3.431082 4.163972 5.465275 5.578088 1.869627 2.507882 0.977454 1.579882 0.000000 3.798973 4.721039 3.433611 3.988708 3.503072 1.802397 4.771304 5.348365 4.116231 4.069022 5.390928 3.526940 4.004973 3.873882 2.639736 3.064898 2.761193 3.298854 4.138844 5.037476 3.681011 0.000000 4.660242 5.550851 4.247883 4.868244 4.404383 2.412875 4.944116 5.481014 4.888379 4.742408 5.510620 4.259803 4.950230 4.837237 3.221561 3.782456 3.388455 3.788051 4.617101 5.455379 4.179856 0.964025 0.000000 3.363184 4.255553 3.201773 4.261817 3.519987 2.232958 5.159609 5.609381 4.573992 4.681949 5.893567 3.988228 3.988257 3.658987 1.680692 2.237789 3.115554 3.531909 4.896487 5.805613 4.367688 0.991777 1.576985 0.000000 2.797881 3.429553 1.882462 2.880709 3.789695 3.624888 2.715233 3.386706 2.601880 3.112078 3.363219 1.618884 3.598310 3.350035 3.899303 3.545489 4.152101 5.047633 4.123409 5.044223 4.232225 2.788386 3.419975 3.110694 0.000000 3.500417 3.977280 2.528394 3.720106 4.767577 4.444337 1.731257 2.434783 3.256713 3.734259 2.421360 2.254057 4.548591 4.282015 4.589543 4.247986 5.027456 5.917306 4.719660 5.593325 4.947818 3.391378 3.822573 3.753642 0.984084 0.000000 3.063975 3.848933 2.301952 3.192564 3.640932 2.922539 3.159388 3.814342 3.029550 3.291547 3.806695 2.148369 3.703926 3.493615 3.377705 3.264520 3.611649 4.440692 3.960871 4.908900 3.902018 1.842805 2.439174 2.281652 0.981191 1.589946 0.000000 3.429959 3.996046 3.832992 5.611126 4.516664 4.156461 6.696030 6.882601 6.210527 6.552984 7.578092 5.699558 4.824568 4.149831 0.961802 1.570544 4.760264 4.915411 6.971342 7.865089 6.359435 3.427057 3.846041 2.435814 4.762225 5.378624 4.245228 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:-.8632,1.7686,1.6529;-1.3723,2.0389,2.4254;-1.3329,1.0163,1.2378;.9304,-.8952,1.5791;2.0686,.5535,.9109;1.6998,.3981,-1.4253;-3.9103,-1.5315,-.5125;-4.77,-1.1014,-.4513;.4099,-1.765,1.283;1.0111,-2.2329,.6113;-4.0836,-2.4703,-.6418;-.4038,-1.4162,.8005;1.5894,.3805,1.7433;.9112,1.0745,1.8436;-.0779,3.1079,-.6414;-.429,2.923,.2491;2.5004,.1298,-.922;3.2498,.5856,-1.3221;2.0027,-2.563,-.5446;2.6399,-3.2842,-.5681;2.4468,-1.7361,-.8174;.0114,.7969,-1.9141;-.2109,.7679,-2.8517;-.0754,1.7391,-1.6166;-1.4873,-.4564,.0755;-2.3704,-.8357,-.1356;-1.0995,-.1095,-.7564;-.2115,4.0411,-.8322; 0.7038064 0.6141263 0.4756824 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.661255870149 -688.661255870 1 6.864478051894e+02 -2.841011962560e+03 8.532562507830e+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. PT1489S Tue Aug 1 12:22:37 2023 -19.30919 -19.27735 -19.27712 -19.27667 -19.27444 -19.27248 -19.27126 -19.26579 -19.25983 -1.21828 -1.17422 -1.16887 -1.16660 -1.16262 -1.15836 -1.15307 -1.14796 -1.14279 -0.71978 -0.70264 -0.70145 -0.69299 -0.69017 -0.68601 -0.68544 -0.68044 -0.67786 -0.67250 -0.58823 -0.57299 -0.55983 -0.55828 -0.54545 -0.53461 -0.52806 -0.52281 -0.51229 -0.47964 -0.47618 -0.47506 -0.47231 -0.46805 -0.46763 -0.46032 -0.45392 -0.13414 -0.10603 -0.09744 -0.08801 -0.07069 -0.06358 -0.04455 -0.03467 -0.02560 -0.01586 -0.01223 -0.00008 0.00158 0.00899 0.01386 0.01826 0.01870 0.03195 0.03674 0.04087 0.04802 0.05610 0.06223 0.06658 0.07269 0.08083 0.09269 0.09426 0.10021 0.10808 0.11176 0.11256 0.11635 0.12406 0.12545 0.13514 0.13831 0.14273 0.14411 0.14853 0.15897 0.16258 0.16758 0.18537 0.18786 0.19290 0.20640 0.22278 0.24820 0.28313 0.29393 0.31868 0.32397 0.33209 0.35311 0.36180 0.37098 0.39035 0.39538 0.39964 0.40635 0.41143 0.41363 0.43118 0.44159 0.45391 0.46326 0.47650 0.48442 0.49622 0.51305 0.51879 0.53180 0.56735 0.76181 0.77830 0.78101 0.79562 0.80616 0.81894 0.82496 0.84833 0.85513 0.86259 0.86784 0.88546 0.89208 0.90173 0.90562 0.91566 0.91727 0.93094 0.93275 0.94416 0.95635 0.95930 0.96292 0.97442 0.99315 1.00353 1.02389 1.07396 1.09549 1.10779 1.11758 1.12619 1.14002 1.14534 1.14909 1.17317 1.18279 1.19764 1.21753 1.23152 1.23559 1.24174 1.27358 1.28420 1.29375 1.30210 1.31211 1.32576 1.33138 1.36926 1.37507 1.38488 1.40219 1.42308 1.42601 1.44803 1.44895 1.47393 1.48941 1.49230 1.50483 1.53782 1.54712 1.57291 1.58327 1.59932 1.61785 1.64242 1.65628 1.67256 1.71923 1.75843 1.77232 1.84134 1.88098 1.89122 1.89467 1.90093 1.91391 1.94701 2.02056 2.05207 2.08762 2.09972 2.11897 2.12573 2.15006 2.17479 2.20317 2.21272 2.21694 2.23863 2.25050 2.29800 2.32794 2.34445 2.38045 2.39777 2.42313 2.43594 2.49793 2.50977 2.51712 2.52935 2.56693 2.60240 2.62448 2.63728 2.65420 2.69775 2.72457 2.75588 2.93347 2.93662 2.93861 2.94595 2.96231 2.98310 2.98678 2.99336 2.99455 3.00211 3.00432 3.02652 3.03485 3.04303 3.06331 3.07703 3.14079 3.14669 3.15632 3.16076 3.16871 3.18582 3.18944 3.20128 3.22468 3.23109 3.41031 3.54139 3.55168 3.56417 3.57005 3.57464 3.59035 3.59753 3.61399 3.68598 3.72226 3.74362 3.75118 3.76357 3.77165 3.77873 3.78958 3.80225 3.82549 4.79307 4.81867 4.82804 4.84940 4.88490 4.89814 4.91102 4.92495 5.01622 5.17764 5.22656 5.24712 5.25245 5.28515 5.30699 5.34132 5.35925 5.47922 5.49968 5.50736 5.51391 5.53019 5.54116 5.54694 5.57445 5.58974 5.62156 49.71746 49.72692 49.74444 49.75983 49.76890 49.77280 49.78584 49.81272 49.82773 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 -0.679825 0.333656 0.345503 0.405815 0.343364 0.356927 -0.626758 0.309698 -0.516271 0.438338 0.308893 0.419530 -0.589789 0.353450 -0.678434 0.362028 -0.680073 0.325433 -0.641227 0.328666 0.357937 -0.709010 0.325272 0.403835 -0.849482 0.549864 0.362158 0.340501 1.00000 -2.9090 0.4803 -2.7946 4.0624 -12.5468 -26.8641 -46.0224 -0.2931 -7.0547 2.1440 15.9310 1.6137 -17.5446 -0.2931 -7.0547 2.1440 -91.6879 18.6914 -22.2675 -9.9217 -66.7720 -32.9774 -11.1944 29.1632 -11.5710 -14.1833 -388.4980 -598.4022 -453.5887 175.6229 -25.9280 -69.0877 -0.2091 -52.7163 10.6537 -172.2796 -296.2808 -239.6054 50.4783 -7.1980 -21.4585 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-176 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF44 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6612559 RMSD=4.407e-09 Dipole=-1.3352903,-0.0046877,-0.8783152 Quadrupole=-8.3845774,3.6681215,4.7164559,-9.0132041,-1.0646461,-7.1177832 PG=C01 [X(H19O9)] 0 1.5874817337 0.7800354904 -1.8667482671 0 2.0652854723 1.4627259499 -2.3511629511 0 0.7449151034 1.1717172621 -1.5577067275 0 1.3348631555 0.7533924514 1.3353742089 0 1.9049588629 -1.0474060655 0.8131999397 0 -0.1792086685 -2.1588085633 0.616081798 0 -2.8453631827 2.9344161404 -1.1101514078 0 -3.0335722686 3.3420482681 -1.9623627384 0 0.5168760995 1.3034083649 1.7142726359 0 0.0853238565 0.7103073073 2.416779084 0 -3.3949279502 3.3895101922 -0.4628535589 0 -0.1120068885 1.3862862472 0.9305436075 0 2.2715683061 -0.1493163816 0.7059410933 0 2.3024872042 0.0450683998 -0.2495314703 0 0.6612222756 -1.7308970254 -2.5820769437 0 1.1294522139 -0.875949223 -2.601429029 0 0.4913200359 -2.2564632564 1.3281546607 0 0.7043087546 -3.1948222001 1.3870659512 0 -0.4925137878 -0.4950348092 3.2178539358 0 -0.4923884348 -0.6036337736 4.1743198216 0 -0.1777841251 -1.3221968082 2.8029263904 0 -1.204786549 -1.5294552889 -0.725834026 0 -2.0631814956 -1.9418045401 -0.8757363808 0 -0.6430765126 -1.7133434816 -1.5222559138 0 -0.8217787024 1.2244747309 -0.5154255055 0 -1.5519389157 1.8440692208 -0.7421204118 0 -1.1632707859 0.3087265586 -0.6021657146 0 0.8107664652 -2.1774131314 -3.4207205146 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5875,.78,-1.8667;2.0653,1.4627,-2.3512;.7449,1.1717,-1.5577;1.3349,.7534,1.3354;1.905,-1.0474,.8132;-.1792,-2.1588,.6161;-2.8454,2.9344,-1.1102;-3.0336,3.342,-1.9624;.5169,1.3034,1.7143;.0853,.7103,2.4168;-3.3949,3.3895,-.4629;-.112,1.3863,.9305;2.2716,-.1493,.7059;2.3025,.0451,-.2495;.6612,-1.7309,-2.5821;1.1295,-.8759,-2.6014;.4913,-2.2565,1.3282;.7043,-3.1948,1.3871;-.4925,-.495,3.2179;-.4924,-.6036,4.1743;-.1778,-1.3222,2.8029;-1.2048,-1.5295,-.7258;-2.0632,-1.9418,-.8757;-.6431,-1.7133,-1.5223;-.8218,1.2245,-.5154;-1.5519,1.8441,-.7421;-1.1633,.3087,-.6022;.8108,-2.1774,-3.4207; 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/ CONF44 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 45 612.6721093222 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) -0.0254586044 0.000000 0.963857 0.000000 0.979204 1.567685 0.000000 3.212182 3.824556 2.982105 0.000000 3.259211 4.042235 3.448392 1.959732 0.000000 4.233491 5.192091 4.083107 3.360165 2.370195 0.000000 4.986372 5.274510 4.024613 5.311474 6.489973 6.002433 0.000000 5.284618 5.448061 4.376191 6.054704 7.166599 6.712317 0.963250 0.000000 3.774099 4.353242 3.282559 1.056023 2.874897 3.698311 4.684251 5.502671 0.000000 4.539818 5.217246 4.055182 1.653070 2.995345 3.397692 5.096550 5.985855 1.015638 0.000000 5.796955 6.090332 4.822407 5.705582 7.028751 6.502983 0.963393 1.543165 4.939019 5.251911 0.000000 3.328760 3.939041 2.640406 1.630299 3.163033 3.559649 3.745982 4.552961 1.008263 1.644622 4.090481 0.000000 2.819645 3.462242 3.033134 1.445159 0.975947 3.170559 6.244244 6.888686 2.491202 2.906129 6.782223 2.844284 0.000000 1.914889 2.546149 2.325229 1.987447 1.575096 3.430040 5.965682 6.502107 2.937406 3.530944 6.609942 3.003535 0.975535 0.000000 2.770277 3.496276 3.079206 4.687420 3.679938 3.334314 6.018958 6.306372 5.261793 5.592826 6.867462 4.759540 3.988192 3.359847 0.000000 1.868644 2.531367 2.330271 4.265603 3.505781 3.702796 5.704555 5.960762 4.873410 5.365522 6.575535 4.374215 3.573671 2.784907 0.974961 0.000000 4.541949 5.463251 4.488310 3.125836 1.930122 0.982951 6.635060 7.388890 3.580842 3.186168 7.084324 3.713721 2.827809 3.326630 3.949050 4.213628 0.000000 5.212178 6.125306 5.266878 3.998583 2.526317 1.564718 7.510248 8.241426 4.514009 4.085767 7.973668 4.675611 3.492183 3.966045 4.230724 4.633143 0.964029 0.000000 5.639625 6.433437 5.207233 2.905444 3.440254 3.104114 6.002388 6.929273 2.552258 1.558354 6.087800 2.985958 3.750917 4.486257 6.041329 6.053092 2.764330 3.474625 0.000000 6.537194 7.307083 6.126901 3.638678 4.152269 3.895858 6.780850 7.725600 3.272194 2.269172 6.772984 3.824468 4.458196 5.272818 6.946253 6.972467 3.435140 3.989377 0.962611 0.000000 5.416771 6.273101 5.107456 2.958020 2.893500 2.341412 6.367646 7.253874 2.926008 2.085524 6.573851 3.293330 3.431082 4.163972 5.465275 5.578088 1.869627 2.507882 0.977454 1.579882 0.000000 3.798973 4.721039 3.433611 3.988708 3.503072 1.802397 4.771304 5.348365 4.116231 4.069022 5.390928 3.526940 4.004973 3.873882 2.639736 3.064898 2.761193 3.298854 4.138844 5.037476 3.681011 0.000000 4.660242 5.550851 4.247883 4.868244 4.404383 2.412875 4.944116 5.481014 4.888379 4.742408 5.510620 4.259803 4.950230 4.837237 3.221561 3.782456 3.388455 3.788051 4.617101 5.455379 4.179856 0.964025 0.000000 3.363184 4.255553 3.201773 4.261817 3.519987 2.232958 5.159609 5.609381 4.573992 4.681949 5.893567 3.988228 3.988257 3.658987 1.680692 2.237789 3.115554 3.531909 4.896487 5.805613 4.367688 0.991777 1.576985 0.000000 2.797881 3.429553 1.882462 2.880709 3.789695 3.624888 2.715233 3.386706 2.601880 3.112078 3.363219 1.618884 3.598310 3.350035 3.899303 3.545489 4.152101 5.047633 4.123409 5.044223 4.232225 2.788386 3.419975 3.110694 0.000000 3.500417 3.977280 2.528394 3.720106 4.767577 4.444337 1.731257 2.434783 3.256713 3.734259 2.421360 2.254057 4.548591 4.282015 4.589543 4.247986 5.027456 5.917306 4.719660 5.593325 4.947818 3.391378 3.822573 3.753642 0.984084 0.000000 3.063975 3.848933 2.301952 3.192564 3.640932 2.922539 3.159388 3.814342 3.029550 3.291547 3.806695 2.148369 3.703926 3.493615 3.377705 3.264520 3.611649 4.440692 3.960871 4.908900 3.902018 1.842805 2.439174 2.281652 0.981191 1.589946 0.000000 3.429959 3.996046 3.832992 5.611126 4.516664 4.156461 6.696030 6.882601 6.210527 6.552984 7.578092 5.699558 4.824568 4.149831 0.961802 1.570544 4.760264 4.915411 6.971342 7.865089 6.359435 3.427057 3.846041 2.435814 4.762225 5.378624 4.245228 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:-.8632,1.7686,1.6529;-1.3723,2.0389,2.4254;-1.3329,1.0163,1.2378;.9304,-.8952,1.5791;2.0686,.5535,.9109;1.6998,.3981,-1.4253;-3.9103,-1.5315,-.5125;-4.77,-1.1014,-.4513;.4099,-1.765,1.283;1.0111,-2.2329,.6113;-4.0836,-2.4703,-.6418;-.4038,-1.4162,.8005;1.5894,.3805,1.7433;.9112,1.0745,1.8436;-.0779,3.1079,-.6414;-.429,2.923,.2491;2.5004,.1298,-.922;3.2498,.5856,-1.3221;2.0027,-2.563,-.5446;2.6399,-3.2842,-.5681;2.4468,-1.7361,-.8174;.0114,.7969,-1.9141;-.2109,.7679,-2.8517;-.0754,1.7391,-1.6166;-1.4873,-.4564,.0755;-2.3704,-.8357,-.1356;-1.0995,-.1095,-.7564;-.2115,4.0411,-.8322; 0.7038064 0.6141263 0.4756824 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= 1.21D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 576 576 576 576 576 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.668991075587 -688.687860660200 -0.018869584612 -688.687955867235 -0.000095207035 -688.688004740774 -0.000048873539 -688.688016033184 -0.000011292410 -688.688016204775 -0.000000171591 -688.688016255931 -0.000000051156 -688.688016257927 -0.000000001995 -688.688016258021 -0.000000000094 -688.688016258 9 6.863788911835e+02 -2.841044870721e+03 8.533313125621e+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. PT1291.600S Tue Aug 1 12:25:19 2023 -19.30963 -19.27647 -19.27612 -19.27596 -19.27361 -19.27204 -19.27148 -19.26660 -19.25906 -1.21750 -1.17270 -1.16743 -1.16506 -1.16120 -1.15745 -1.15171 -1.14689 -1.14109 -0.71896 -0.70192 -0.70005 -0.69165 -0.68868 -0.68450 -0.68400 -0.67904 -0.67710 -0.67078 -0.58828 -0.57289 -0.56000 -0.55797 -0.54519 -0.53523 -0.52814 -0.52279 -0.51276 -0.47939 -0.47585 -0.47491 -0.47215 -0.46857 -0.46841 -0.46158 -0.45403 -0.13472 -0.10656 -0.09822 -0.08901 -0.07153 -0.06427 -0.04582 -0.03535 -0.02698 -0.01667 -0.01229 -0.00058 0.00076 0.00836 0.01267 0.01707 0.01820 0.03081 0.03490 0.03851 0.04599 0.05385 0.06094 0.06416 0.07104 0.07804 0.08958 0.09090 0.09591 0.10477 0.10813 0.10917 0.11296 0.12189 0.12308 0.12911 0.13407 0.13930 0.14206 0.14580 0.15397 0.15544 0.16241 0.17451 0.17738 0.18395 0.19704 0.21122 0.24050 0.27350 0.28149 0.29125 0.30632 0.31214 0.32887 0.34256 0.34996 0.35999 0.36131 0.36628 0.37374 0.38042 0.38902 0.39232 0.39893 0.41037 0.42014 0.42967 0.43558 0.43601 0.44285 0.46519 0.47125 0.48202 0.49209 0.49875 0.50451 0.52095 0.52588 0.53544 0.54500 0.56175 0.56820 0.57480 0.59696 0.60541 0.60879 0.61888 0.63424 0.63846 0.65102 0.65843 0.66841 0.68676 0.68958 0.69656 0.70541 0.71679 0.72696 0.73452 0.74515 0.75265 0.75594 0.76123 0.76692 0.77801 0.78735 0.79358 0.80034 0.81084 0.81280 0.81928 0.82302 0.82859 0.84088 0.84738 0.85631 0.85797 0.86276 0.87645 0.87940 0.89039 0.90398 0.91719 0.93213 0.94205 0.94324 0.95287 0.95472 0.96751 0.97531 0.98755 0.99069 0.99762 1.00441 1.01804 1.02079 1.03195 1.03459 1.03883 1.05168 1.05505 1.06990 1.07641 1.08852 1.09652 1.10513 1.10951 1.12424 1.13555 1.14839 1.14985 1.16077 1.17892 1.19562 1.19940 1.20892 1.21238 1.22272 1.22876 1.24144 1.25193 1.27310 1.28588 1.29812 1.30699 1.30998 1.33073 1.35100 1.35595 1.35915 1.37507 1.38954 1.39661 1.40926 1.41820 1.42293 1.44052 1.44197 1.45144 1.46288 1.48486 1.51223 1.51400 1.53741 1.55117 1.57303 1.58709 1.59928 1.60823 1.64393 1.65929 1.67682 1.69897 1.72924 1.75219 1.77285 1.79212 1.83904 1.87948 1.90433 1.92648 1.96837 2.00500 2.00892 2.04236 2.04784 2.07770 2.10905 2.12169 2.13742 2.21854 2.55028 2.55679 2.58481 2.58846 2.59477 2.61564 2.62164 2.63173 2.64765 2.66216 2.68889 2.71966 2.75034 2.76119 2.83091 2.83595 2.86480 2.88315 2.89864 2.91576 2.94780 2.97788 3.01066 3.01716 3.05139 3.07016 3.08126 3.09604 3.10011 3.10385 3.13505 3.14300 3.15119 3.16954 3.17379 3.18326 3.19453 3.20512 3.20860 3.21798 3.24360 3.25725 3.27415 3.29078 3.29649 3.29794 3.30584 3.31350 3.31588 3.32100 3.33471 3.34419 3.34536 3.34801 3.36068 3.37917 3.38889 3.39372 3.40702 3.41817 3.41953 3.43092 3.43986 3.47485 3.56097 3.64566 3.65821 3.67409 3.68699 3.70750 3.73157 3.75098 3.78032 3.83270 3.85165 3.85617 3.86786 3.88483 3.90355 3.91487 3.93506 3.96369 3.96907 3.97307 3.99236 4.01016 4.01595 4.04586 4.07599 4.08930 4.09412 4.09707 4.15230 4.16834 4.20602 4.21251 4.23997 4.25627 4.26856 4.27225 4.30346 4.31914 4.43890 4.47046 4.48742 4.49306 4.50686 4.51916 4.52921 4.56944 4.60724 4.64850 4.66530 4.67110 4.69872 4.70262 4.71917 4.73259 4.74210 4.76745 4.76966 4.86092 4.91031 4.93557 4.94634 4.97177 4.98757 5.00193 5.00246 5.01669 5.02879 5.04626 5.06810 5.07316 5.08666 5.09154 5.09476 5.09804 5.10974 5.11465 5.13006 5.13551 5.14025 5.16508 5.17065 5.17846 5.18377 5.19752 5.20211 5.22051 5.23054 5.24143 5.25283 5.27763 5.29330 5.29771 5.30498 5.31787 5.32039 5.33370 5.35155 5.37912 5.38803 5.39235 5.40987 5.41409 5.41885 5.43159 5.44015 5.44386 5.44637 5.46144 5.47072 5.48311 5.48813 5.50849 5.52606 5.54188 5.55384 5.58245 5.60266 5.62790 5.63076 5.63406 5.64090 5.65003 5.66265 5.69719 5.71204 5.71267 5.73120 5.77266 6.57297 6.64526 6.79649 6.80771 6.82609 6.83859 6.84945 6.85237 6.86204 6.86508 6.86976 6.87941 6.88604 6.89823 6.90183 6.94541 6.95712 6.97780 7.03496 14.19005 14.20576 14.21627 14.22104 14.22396 14.22541 14.23355 14.23991 14.25100 14.25895 14.26600 14.28479 14.29103 14.29420 14.30279 14.30573 14.31640 14.31827 14.32717 14.33156 14.33355 14.34553 14.34678 14.35345 14.36111 14.37653 14.38174 14.52786 14.53961 14.54282 14.54858 14.55305 14.55892 14.56638 14.57548 14.71787 14.76553 14.89296 14.89883 14.90742 14.91219 14.91788 14.92182 14.94864 14.95496 49.83765 49.84494 49.86621 49.87774 49.88583 49.89412 49.91761 49.93897 49.95758 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 -0.637023 0.291968 0.361312 0.538522 0.326829 0.394821 -0.504435 0.250710 -0.675643 0.485336 0.250977 0.491372 -0.616069 0.330621 -0.617188 0.354593 -0.648809 0.282048 -0.614369 0.262886 0.365169 -0.713872 0.281038 0.444197 -0.847784 0.515258 0.380422 0.267113 1.00000 -2.7270 0.3296 -2.5985 3.7812 -13.2582 -26.8181 -45.4877 -0.2505 -6.6485 2.0581 15.2631 1.7033 -16.9664 -0.2505 -6.6485 2.0581 -87.9977 16.7014 -20.4335 -8.8223 -64.6854 -31.6637 -10.3800 28.2973 -11.1860 -13.9632 -409.5496 -599.6626 -449.9235 169.1684 -24.3510 -68.3505 -1.0717 -49.1542 10.4625 -177.9865 -295.1852 -237.3655 48.9589 -7.7578 -21.2369 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-176 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF44 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6880163 RMSD=5.888e-09 Dipole=-1.2636062,0.0219647,-0.7848015 Quadrupole=-8.0173829,3.440529,4.5768539,-8.7420616,-1.025784,-6.7488448 PG=C01 [X(H19O9)] 0 1.5874817337 0.7800354904 -1.8667482671 0 2.0652854723 1.4627259499 -2.3511629511 0 0.7449151034 1.1717172621 -1.5577067275 0 1.3348631555 0.7533924514 1.3353742089 0 1.9049588629 -1.0474060655 0.8131999397 0 -0.1792086685 -2.1588085633 0.616081798 0 -2.8453631827 2.9344161404 -1.1101514078 0 -3.0335722686 3.3420482681 -1.9623627384 0 0.5168760995 1.3034083649 1.7142726359 0 0.0853238565 0.7103073073 2.416779084 0 -3.3949279502 3.3895101922 -0.4628535589 0 -0.1120068885 1.3862862472 0.9305436075 0 2.2715683061 -0.1493163816 0.7059410933 0 2.3024872042 0.0450683998 -0.2495314703 0 0.6612222756 -1.7308970254 -2.5820769437 0 1.1294522139 -0.875949223 -2.601429029 0 0.4913200359 -2.2564632564 1.3281546607 0 0.7043087546 -3.1948222001 1.3870659512 0 -0.4925137878 -0.4950348092 3.2178539358 0 -0.4923884348 -0.6036337736 4.1743198216 0 -0.1777841251 -1.3221968082 2.8029263904 0 -1.204786549 -1.5294552889 -0.725834026 0 -2.0631814956 -1.9418045401 -0.8757363808 0 -0.6430765126 -1.7133434816 -1.5222559138 0 -0.8217787024 1.2244747309 -0.5154255055 0 -1.5519389157 1.8440692208 -0.7421204118 0 -1.1632707859 0.3087265586 -0.6021657146 0 0.8107664652 -2.1774131314 -3.4207205146