Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization basicity/ CONF148 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:.3478,-2.2274,-.5235;1.0845,-1.7237,-.895;.3526,-2.063,.4275;.5976,1.3682,.6227;2.5466,-.4016,-2.5061;-3.359,-2.7173,1.676;2.9639,3.912,-.2567;2.4031,4.6823,-.3694;-.4103,1.2157,.9144;-.4857,.3602,1.4502;3.7144,4.204,.2656;-1.031,1.1531,.1016;2.5791,-.574,-1.5607;3.4298,-.9934,-1.4011;1.9403,1.4953,.2833;2.2423,.894,-.4154;-2.9512,-1.9049,1.3697;-2.8731,-1.9689,.4012;-.5891,-1.0656,2.0799;-.3997,-1.127,3.02;-1.5075,-1.4271,1.9323;-2.1118,-1.7316,-1.2739;-1.1669,-1.9859,-1.0931;-2.4045,-2.2266,-2.0431;-1.9047,.9528,-1.1079;-2.7568,1.395,-1.0806;-2.0745,.0005,-1.2857;2.2979,2.3935,.101; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228815/Gau-7944.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228815/" 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/ CONF148 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 28 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9667 0.9652 1.6362 1.9996 1.0603 1.3907 0.9616 0.9592 0.9595 0.9598 1.6963 1.0122 1.0247 1.5621 1.5054 0.9618 1.8922 0.97 0.9838 0.9738 1.6214 1.8552 0.9609 0.9979 0.995 0.9604 1.7326 0.9604 0.9835 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 17 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 28 28 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 22 20 21 21 23 24 27 24 27 27 26 27 27 106.6246 119.661 108.8164 106.0552 120.9304 117.6857 109.7518 111.4951 108.8482 113.898 110.8083 96.4058 105.732 116.7422 113.2863 114.8203 118.6594 108.62 107.2153 121.1548 107.0464 157.2944 116.082 109.3859 107.6342 101.1221 122.1508 98.2149 107.6519 103.6654 121.0906 115.5247 111.9806 107.325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 9 9 13 17 1 22 7 1 9 9 9 13 17 1 22 7 2 4 10 12 16 21 23 27 28 2 4 10 12 16 21 23 27 28 13 15 19 25 15 19 22 25 15 13 15 19 25 15 19 22 25 15 4 1 2 1 6 1 8 5 26 4 1 2 1 6 1 8 5 26 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 175.7386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7279 172.5296 175.6015 167.2447 170.8559 174.0494 174.2412 181.2346 179.0811 182.7948 183.4905 179.7322 175.5357 171.6563 190.2417 192.7169 177.5819 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 3 3 3 23 23 23 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 21 6 6 18 18 17 17 17 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 18 18 19 19 19 19 22 22 22 25 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 4 16 4 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 22 22 10 20 10 20 23 24 27 12 26 12 26 12 26 -161.6462 78.2833 -39.1267 -39.9071 -159.9775 82.6125 -141.8724 88.6078 -42.4525 -21.9857 -151.5055 77.4342 -10.5288 122.7757 123.0038 -103.6917 73.5684 -154.5287 -46.4348 85.4681 85.5441 -150.8501 -154.942 -31.3361 -138.4592 98.511 101.901 -21.1288 -24.3492 -161.8995 94.8489 -42.7013 -138.2343 84.2155 -143.95 -12.535 -173.2473 -45.0083 64.9946 -166.7664 45.4212 164.6683 -60.3413 59.3742 -66.0651 -43.0258 -168.4652 -163.3181 71.2425 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 591.4945749877 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.33D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 24 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00083 0.00174 0.00268 0.00306 0.00330 0.00364 0.00422 0.00493 0.00542 0.00652 0.00765 0.00896 0.01083 0.01127 0.01333 0.01574 0.01682 0.01851 0.02111 0.02278 0.02374 0.02797 0.02903 0.03033 0.03568 0.03684 0.04261 0.04702 0.04867 0.05279 0.05565 0.05685 0.06052 0.06458 0.06916 0.07031 0.07156 0.07503 0.08291 0.08504 0.08720 0.09186 0.09474 0.09877 0.10273 0.10832 0.11225 0.11513 0.12211 0.12561 0.13180 0.14377 0.14726 0.15343 0.15454 0.16042 0.18467 0.23005 0.37604 0.40694 0.44020 0.46950 0.47781 0.48987 0.50637 0.52106 0.53065 0.53603 0.54603 0.55076 0.55112 0.55379 0.55396 0.55542 0.55616 0.55798 0.57792 -4.24598632e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 1.83216 1.83321 3.19680 3.68325 1.97098 2.72771 1.82450 1.81775 1.82004 1.82026 3.28116 1.90013 1.93473 3.05247 2.86874 1.82481 3.56665 1.83588 1.85372 1.84523 3.15345 3.51035 1.82082 1.87959 1.87259 1.82014 3.34825 1.81926 1.85775 1.88554 2.26153 1.98332 1.85872 2.20349 2.16593 1.91284 1.94417 1.90367 1.99118 2.00046 1.54385 1.84391 2.05127 2.02986 2.13272 2.15920 1.91483 1.88643 2.23986 1.95784 2.69884 2.10236 1.90045 1.88360 1.76803 2.14556 1.64533 1.88147 1.79598 2.16545 2.10760 2.00164 1.88865 3.03726 3.11536 2.99118 3.07109 2.90811 2.92477 3.01236 2.96913 3.16465 3.20800 3.20134 3.22666 3.14604 3.06249 2.94011 3.43533 3.39754 3.14358 -2.94817 1.17964 -0.87714 -0.50200 -2.65737 1.56903 -2.71550 1.28981 -1.06242 -0.31597 -2.59384 1.33711 -1.06350 1.68516 1.68554 -1.84900 1.14648 -2.41501 -0.95521 1.76648 1.51339 -2.54704 -2.69535 -0.47260 -2.36496 1.60867 1.83067 -0.47889 -0.27317 -3.08046 1.72374 -1.08354 -2.27254 1.20336 -2.98996 -0.42609 -2.66623 -0.33384 1.19879 -2.75200 0.85826 2.95365 -0.95825 1.11508 -1.25138 -0.65991 -3.02636 -2.76779 1.14895 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00013 0.00018 -0.00001 0.00007 -0.00000 -0.00000 -0.00000 -0.00000 -0.00015 -0.00004 -0.00003 0.00022 0.00010 -0.00001 0.00008 -0.00001 0.00000 -0.00003 -0.00002 0.00028 -0.00000 0.00000 -0.00002 -0.00000 -0.00016 -0.00000 0.00001 0.00002 0.00027 -0.00005 0.00001 0.00005 0.00015 0.00004 -0.00002 -0.00000 -0.00006 0.00024 0.00004 0.00001 -0.00007 -0.00014 -0.00004 -0.00008 0.00008 0.00001 -0.00026 0.00008 -0.00013 0.00007 0.00001 0.00001 0.00015 0.00025 -0.00010 0.00002 -0.00014 -0.00018 0.00020 -0.00004 -0.00000 -0.00023 0.00004 -0.00001 -0.00010 0.00009 -0.00001 -0.00003 0.00012 -0.00004 0.00004 -0.00005 0.00008 0.00010 -0.00013 -0.00013 0.00013 -0.00018 0.00021 -0.00025 -0.00048 -0.00035 -0.00007 -0.00030 -0.00017 -0.00012 -0.00054 -0.00022 0.00023 -0.00020 0.00012 -0.00070 -0.00074 -0.00008 -0.00012 -0.00027 -0.00039 -0.00029 -0.00041 -0.00014 -0.00005 -0.00017 -0.00008 0.00029 0.00008 0.00030 0.00009 0.00041 0.00047 0.00037 0.00044 0.00012 0.00018 0.00023 -0.00009 0.00003 0.00011 0.00021 0.00029 -0.00015 0.00015 -0.00001 -0.00006 -0.00038 -0.00020 -0.00051 0.00001 -0.00031 -0.00000 0.00000 -0.00007 0.00017 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00000 -0.00003 0.00007 0.00015 -0.00000 0.00006 -0.00000 0.00002 0.00001 -0.00015 -0.00012 0.00000 0.00002 0.00001 -0.00000 -0.00019 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00002 -0.00004 -0.00010 -0.00004 -0.00006 -0.00006 -0.00004 0.00003 0.00007 0.00001 0.00002 -0.00009 0.00003 -0.00002 -0.00004 0.00001 -0.00010 -0.00002 -0.00006 -0.00008 -0.00003 -0.00001 0.00004 0.00008 0.00000 0.00000 -0.00008 -0.00006 -0.00003 0.00002 -0.00002 0.00013 0.00012 -0.00003 0.00012 -0.00017 0.00004 0.00007 0.00001 0.00002 -0.00029 0.00016 0.00010 -0.00022 0.00006 0.00031 -0.00000 -0.00010 -0.00007 -0.00019 -0.00017 -0.00011 -0.00018 -0.00017 -0.00011 0.00011 -0.00001 0.00012 0.00003 -0.00009 0.00004 0.00026 0.00017 -0.00014 -0.00023 -0.00000 -0.00002 0.00010 0.00008 0.00015 0.00003 0.00000 -0.00012 -0.00028 -0.00015 -0.00021 -0.00007 0.00013 0.00023 0.00010 0.00019 0.00009 0.00019 0.00036 0.00018 -0.00029 -0.00035 -0.00000 -0.00005 -0.00005 0.00004 0.00002 0.00020 0.00025 0.00016 0.00021 0.00028 0.00033 -0.00001 0.00000 0.00006 0.00035 -0.00001 0.00005 -0.00001 -0.00000 -0.00000 -0.00000 -0.00029 -0.00004 -0.00006 0.00029 0.00024 -0.00001 0.00013 -0.00001 0.00002 -0.00002 -0.00017 0.00016 -0.00000 0.00002 -0.00002 -0.00000 -0.00034 -0.00000 0.00003 0.00000 0.00026 -0.00009 0.00002 0.00000 0.00005 -0.00000 -0.00009 -0.00007 -0.00011 0.00028 0.00011 0.00002 -0.00005 -0.00023 -0.00001 -0.00010 0.00004 0.00002 -0.00037 0.00006 -0.00018 -0.00001 -0.00002 0.00000 0.00019 0.00033 -0.00010 0.00002 -0.00022 -0.00024 0.00017 -0.00002 -0.00003 -0.00010 0.00016 -0.00004 0.00003 -0.00008 0.00004 0.00004 0.00013 -0.00002 -0.00025 0.00011 0.00018 -0.00012 -0.00007 0.00018 0.00013 -0.00028 0.00013 -0.00044 -0.00065 -0.00047 -0.00026 -0.00046 -0.00028 -0.00001 -0.00055 -0.00010 0.00026 -0.00029 0.00016 -0.00044 -0.00057 -0.00022 -0.00035 -0.00027 -0.00041 -0.00019 -0.00033 0.00001 -0.00002 -0.00017 -0.00020 0.00001 -0.00007 0.00010 0.00002 0.00054 0.00070 0.00047 0.00063 0.00021 0.00037 0.00059 0.00009 -0.00026 -0.00023 0.00021 0.00024 -0.00021 0.00019 0.00001 0.00014 -0.00013 -0.00004 -0.00030 0.00028 0.00002 1.83215 1.83321 3.19686 3.68361 1.97097 2.72777 1.82449 1.81775 1.82003 1.82026 3.28087 1.90009 1.93467 3.05275 2.86899 1.82480 3.56678 1.83587 1.85374 1.84521 3.15327 3.51051 1.82081 1.87962 1.87257 1.82013 3.34790 1.81926 1.85778 1.88555 2.26179 1.98324 1.85874 2.20349 2.16598 1.91283 1.94408 1.90360 1.99108 2.00074 1.54395 1.84393 2.05123 2.02963 2.13271 2.15909 1.91487 1.88644 2.23950 1.95790 2.69866 2.10235 1.90043 1.88360 1.76822 2.14589 1.64524 1.88149 1.79576 2.16522 2.10777 2.00162 1.88862 3.03716 3.11552 2.99114 3.07112 2.90803 2.92481 3.01239 2.96927 3.16463 3.20774 3.20145 3.22684 3.14592 3.06241 2.94029 3.43545 3.39727 3.14371 -2.94861 1.17899 -0.87761 -0.50225 -2.65784 1.56875 -2.71550 1.28926 -1.06252 -0.31571 -2.59413 1.33727 -1.06393 1.68458 1.68532 -1.84935 1.14621 -2.41542 -0.95540 1.76615 1.51340 -2.54707 -2.69551 -0.47280 -2.36495 1.60860 1.83077 -0.47887 -0.27264 -3.07976 1.72421 -1.08291 -2.27233 1.20373 -2.98936 -0.42600 -2.66649 -0.33407 1.19900 -2.75176 0.85806 2.95383 -0.95824 1.11521 -1.25151 -0.65995 -3.02667 -2.76750 1.14896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001603 0.000459 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.103465e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 28 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9695 0.9701 1.6917 1.9491 1.043 1.4434 0.9655 0.9619 0.9631 0.9632 1.7363 1.0055 1.0238 1.6153 1.5181 0.9656 1.8874 0.9715 0.9809 0.9765 1.6687 1.8576 0.9635 0.9946 0.9909 0.9632 1.7718 0.9627 0.9831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 17 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 28 28 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 22 20 21 21 23 24 27 24 27 27 26 27 27 108.0335 129.5759 113.6361 106.4965 126.2504 124.0988 109.5974 111.3925 109.0724 114.0864 114.6182 88.456 105.648 117.5292 116.3022 122.1958 123.7128 109.7115 108.0843 128.3346 112.1758 154.6324 120.4561 108.888 107.9222 101.3007 122.9316 94.2706 107.8001 102.9019 124.0714 120.7564 114.6855 108.2114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 1 9 9 9 13 17 1 22 7 1 9 9 9 13 17 1 22 2 4 10 12 16 21 23 27 28 2 4 10 12 16 21 23 27 13 15 19 25 15 19 22 25 15 13 15 19 25 15 19 22 25 4 1 2 1 6 1 8 5 26 4 1 2 1 6 1 8 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.4972 171.382 175.9607 166.6226 167.5771 172.5953 170.1187 181.3213 183.8047 183.4231 184.874 180.2549 175.4675 168.4557 196.8296 194.665 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 3 3 3 23 23 23 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 21 6 6 18 18 17 17 17 18 18 23 23 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 18 18 19 19 19 19 22 22 22 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 4 16 4 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 22 22 10 20 10 20 23 24 27 12 26 12 26 12 -168.9177 67.5884 -50.2566 -28.7624 -152.2563 89.8987 -155.5866 73.9009 -60.872 -18.1037 -148.6162 76.6109 -60.9339 96.5523 96.574 -105.9398 65.6885 -138.3701 -54.7295 101.2118 86.7109 -145.9349 -154.4321 -27.0778 -135.5021 92.1697 104.8896 -27.4385 -15.6518 -176.4973 98.7632 -62.0824 -130.2068 68.9477 -171.3119 -24.4132 -152.7638 -19.1275 68.6858 -157.6778 49.1749 169.2314 -54.9037 63.8891 -71.6987 -37.81 -173.3979 -158.5824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0235059475 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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3.727305 5.098112 9.464307 0.000000 7.060867 6.462424 7.017757 4.241674 5.576251 9.954532 0.963122 0.000000 3.544525 3.692393 3.168153 1.042999 5.038904 4.931640 4.619135 5.059037 0.000000 3.142516 3.458914 2.547798 1.674038 5.228059 4.242782 5.286732 5.837311 1.005506 0.000000 7.077536 6.463882 6.877640 4.338087 5.787958 10.005128 0.963243 1.543472 5.194642 5.775113 0.000000 3.491926 3.734505 3.336243 1.707349 5.048741 4.657260 5.146686 5.456816 1.023814 1.652879 5.835603 0.000000 2.913688 1.949094 3.342040 3.677659 0.965485 7.329510 4.774121 5.384475 4.470037 4.552907 5.387315 4.637871 0.000000 3.457697 2.509886 3.779929 4.352235 1.538695 7.893057 5.082696 5.770220 5.170676 5.156879 5.563422 5.452093 0.965650 0.000000 3.775463 3.267346 3.644400 1.443443 3.434006 6.938258 2.717097 3.382009 2.485155 2.948222 3.349395 3.035204 2.839473 3.390596 0.000000 3.376018 2.676371 3.433124 2.126428 2.485736 7.092895 3.173967 3.828995 3.111193 3.443406 3.828494 3.497347 1.887389 2.471818 0.971506 0.000000 3.735373 4.647227 3.377427 4.795606 6.975016 0.961913 8.521477 9.005473 4.003535 3.343034 9.081779 3.722803 6.476379 7.078172 5.995071 6.160659 0.000000 3.329966 4.250006 3.230311 4.781330 6.476606 1.569034 8.470200 8.913449 4.084919 3.565327 9.107900 3.620960 6.089754 6.746667 5.900165 5.952003 0.976455 0.000000 2.866793 3.443869 1.989726 3.096038 5.697479 3.380833 6.555110 7.214956 2.611624 1.615296 6.956016 3.040041 4.938472 5.368671 4.069516 4.325138 2.637094 3.065188 0.000000 3.639387 4.147907 2.692540 3.685703 6.355149 3.779069 6.876345 7.592007 3.250286 2.261722 7.155929 3.833378 5.524962 5.830523 4.556493 4.866985 3.208116 3.802382 0.963536 0.000000 3.082411 3.851855 2.363992 3.730420 6.213437 2.387713 7.350220 7.947508 3.065757 2.153759 7.806871 3.211146 5.542540 6.036537 4.831455 5.055849 1.668733 2.228945 0.994637 1.583519 0.000000 2.656287 3.386450 3.096593 4.493357 5.183565 3.410505 7.869623 8.233770 4.092201 3.893964 8.628414 3.413362 5.031476 5.793661 5.345300 5.182845 2.771651 1.857596 3.864342 4.778421 3.401692 0.000000 1.691673 2.427270 2.262464 4.055334 4.375039 3.751435 7.340337 7.785080 3.832313 3.564457 8.068172 3.338983 4.153875 4.865122 4.732368 4.463865 3.032583 2.270248 3.444726 4.351583 3.189888 0.990932 0.000000 3.225144 3.882209 3.813736 5.346223 5.451599 3.955416 8.570486 8.901074 5.008572 4.844791 9.361980 4.289792 5.437567 6.180034 6.090050 5.828090 3.484759 2.514698 4.762542 5.655466 4.272338 0.963175 1.578984 0.000000 3.841560 4.182121 3.992835 3.064203 5.353245 4.612627 6.169459 6.328576 2.540362 3.002417 6.964815 1.518073 5.180579 6.089342 4.165381 4.411593 3.763786 3.354300 4.041115 4.931723 3.894782 2.725174 3.020534 3.421507 0.000000 4.746099 5.134071 4.858621 3.799648 6.267714 4.791839 6.747867 6.813102 3.161075 3.642517 7.533712 2.173964 6.126575 7.041402 4.959320 5.285990 4.047191 3.693801 4.675048 5.514174 4.415326 3.279725 3.773507 3.880684 0.962712 0.000000 3.363403 3.843571 3.635904 3.560159 5.235496 4.076296 6.820280 7.046284 3.064294 3.263620 7.618172 2.125451 5.092832 5.982407 4.587651 4.666743 3.270234 2.660860 3.937964 4.876642 3.645558 1.771816 2.214798 2.445233 0.983079 1.576330 0.000000 4.739269 4.177505 4.620040 2.148853 3.903858 7.831685 1.736316 2.433123 3.146809 3.730076 2.412033 3.698643 3.422309 3.877116 0.980948 1.596542 6.886384 6.810278 4.938539 5.352342 5.718089 6.232738 5.658659 6.960041 4.798626 5.506982 5.333602 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:-.8949,1.7713,-.4102;.0037,2.1207,-.3084;-.9049,1.1902,-1.1869;1.1675,-.9786,-.1628;1.992,3.0724,.8783;-4.5152,-.8557,-.9714;4.8822,-1.0606,.1327;5.2366,-1.4624,.933;.2997,-1.5571,-.1679;-.2929,-1.2693,-.9276;5.4719,-1.315,-.5853;-.2158,-1.465,.7118;1.8544,2.6291,.0317;2.2399,3.2131,-.6338;2.349,-.1533,-.2442;2.3233,.8046,-.0841;-3.5942,-.7943,-.7008;-3.5429,-.191,.0653;-1.3022,-.5871,-1.9883;-1.2763,-.8382,-2.9182;-2.2357,-.7041,-1.6656;-2.6602,.8333,1.339;-2.0245,1.341,.7733;-3.1132,1.4626,1.9105;-.9986,-1.2261,1.9904;-1.3799,-1.9627,2.4791;-1.6739,-.5141,1.9314;3.2589,-.4891,-.0972; 0.9839947 0.4059446 0.3716901 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 320 320 320 320 320 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 2.01D-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= 320 319 319 319 320 MxSgAt= 28 MxSgA2= 28. 1 1.00361512e+00 4.92222096e-01 1.91822410e-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 -0.001542136 -0.000679790 -0.001003631 0.003794193 0.001717560 -0.001356185 0.000145077 0.000981631 0.004783356 -0.002435468 -0.000393499 0.000908435 -0.000024993 0.000733268 -0.003959532 -0.002616301 -0.002629513 0.001357169 -0.000929642 -0.003585684 -0.000230301 -0.002288550 0.003747453 -0.001359682 -0.000267373 0.000560176 0.000165062 0.000226585 0.001331075 -0.000677360 0.003803785 0.001487949 0.001806885 0.001318821 0.000039676 0.001497614 -0.004132580 0.000617748 0.003845430 0.003673113 -0.001868371 0.000426178 0.000836257 0.000348875 0.000259245 0.001294856 -0.002044846 -0.002056344 0.001247545 0.002193051 0.000706316 -0.000596710 -0.000623924 -0.003615487 0.001538303 -0.000883592 -0.002397041 0.000909861 -0.000759120 0.002872544 -0.000511521 -0.000566812 0.001167461 -0.000790123 0.001705354 0.002130782 0.000429802 -0.001109798 -0.000983686 -0.001283396 -0.001723839 -0.002415393 0.001249855 0.000593185 0.000379975 -0.002802108 0.001837455 -0.001078211 -0.001129021 -0.001607679 -0.001006172 0.000881869 0.000582010 -0.000167428 0.004783356 0.001858359 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.658964888022 -688.658965258568 -0.000000370546 -688.658965259219 -0.000000000651 -688.658965263080 -0.000000003861 -688.658965263294 -0.000000000214 -688.658965263279 0.000000000015 -688.658965263 6 6.864515095423e+02 -2.794397989794e+03 8.303362853520e+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) PT16599S Tue Aug 1 12:31:17 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 -0.595817 0.360158 0.295692 0.524061 0.296916 0.306383 -0.594812 0.299947 -0.629419 0.433165 0.301504 0.448570 -0.602607 0.297580 -0.782400 0.387716 -0.631233 0.359667 -0.742193 0.325856 0.421330 -0.742907 0.407931 0.323848 -0.655371 0.299330 0.405440 0.481663 1.00000 -19.29978 -19.29582 -19.26995 -19.26571 -19.26292 -19.26099 -19.25336 -19.25045 -19.24423 -1.20661 -1.18387 -1.16035 -1.15717 -1.15626 -1.14507 -1.13806 -1.13620 -1.12837 -0.71247 -0.70931 -0.70057 -0.69073 -0.68353 -0.67943 -0.67511 -0.67162 -0.66426 -0.65901 -0.58163 -0.57391 -0.55814 -0.54732 -0.53278 -0.52092 -0.51548 -0.50616 -0.49838 -0.48433 -0.47127 -0.46240 -0.45998 -0.45748 -0.45497 -0.44496 -0.44130 -0.12881 -0.10663 -0.09513 -0.08125 -0.06738 -0.05615 -0.03597 -0.03370 -0.02855 -0.01361 -0.00704 -0.00641 0.00588 0.00897 0.02061 0.02455 0.02835 0.03229 0.03879 0.04203 0.04887 0.05962 0.06462 0.06594 0.07009 0.08223 0.08901 0.09258 0.09865 0.10672 0.10826 0.10899 0.11687 0.12559 0.13794 0.14191 0.14550 0.15107 0.15418 0.15615 0.16329 0.17058 0.17580 0.18394 0.19565 0.20198 0.21093 0.21850 0.23561 0.25551 0.27110 0.29386 0.31349 0.33182 0.34536 0.35375 0.36920 0.37735 0.38762 0.39883 0.40206 0.40904 0.41706 0.42701 0.45273 0.45899 0.46234 0.48608 0.48991 0.50305 0.51461 0.53196 0.54572 0.57028 0.75974 0.77612 0.79530 0.80730 0.81159 0.82317 0.83868 0.84503 0.86510 0.87256 0.88563 0.88729 0.89859 0.91054 0.91116 0.91970 0.92594 0.93344 0.93845 0.94326 0.95321 0.95648 0.96467 0.97991 0.98723 1.00223 1.03435 1.08337 1.10122 1.11601 1.12707 1.12930 1.14736 1.15368 1.16702 1.17755 1.18228 1.18914 1.21642 1.22726 1.23580 1.26437 1.27288 1.28360 1.29132 1.30289 1.31339 1.32797 1.33375 1.34202 1.37012 1.38680 1.40356 1.40848 1.44065 1.45229 1.45965 1.47853 1.48299 1.50917 1.51622 1.53697 1.54110 1.55774 1.58268 1.60344 1.62490 1.64489 1.67081 1.68822 1.74818 1.78779 1.81660 1.82826 1.84883 1.89644 1.90457 1.90894 1.92255 1.94126 1.95262 2.00545 2.03246 2.07466 2.11513 2.13002 2.14499 2.15448 2.18279 2.22226 2.23085 2.23896 2.24443 2.26200 2.33441 2.35853 2.37382 2.40348 2.40622 2.41354 2.43044 2.45755 2.49301 2.52215 2.57097 2.59053 2.60098 2.62782 2.67256 2.68075 2.70139 2.74014 2.93667 2.95893 2.96022 2.96664 2.97319 2.99065 2.99927 3.00881 3.01175 3.01937 3.02938 3.03260 3.04372 3.04793 3.06114 3.07831 3.13807 3.15890 3.16428 3.16789 3.17787 3.18841 3.19385 3.21255 3.21542 3.23885 3.52044 3.53262 3.56139 3.57916 3.58230 3.59311 3.60758 3.62253 3.63067 3.69516 3.71631 3.73142 3.76185 3.77322 3.78005 3.78667 3.79425 3.80281 3.82835 4.80701 4.82865 4.83704 4.84617 4.85680 4.87507 4.89485 4.90617 4.95038 5.19108 5.22065 5.22982 5.25330 5.26839 5.30235 5.31968 5.35771 5.44947 5.48644 5.51196 5.53046 5.53631 5.55771 5.58894 5.62674 5.63667 5.74267 49.71410 49.72171 49.74350 49.74999 49.77947 49.78828 49.79193 49.80855 49.82462 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 -0.664076 0.393258 0.317301 0.530205 0.299941 0.325538 -0.620731 0.307609 -0.598855 0.423536 0.305193 0.463404 -0.615997 0.301473 -0.828772 0.398047 -0.649806 0.352726 -0.727318 0.333299 0.401902 -0.718583 0.399339 0.327337 -0.662026 0.305180 0.397193 0.503683 1.00000 9.99060369e-01 5.48374798e-01 1.58185946e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5394 1.3938 0.4021 2.9245 9.5700 -35.3056 -38.6744 1.9386 -0.8548 2.1937 31.0400 -13.8356 -17.2044 1.9386 -0.8548 2.1937 116.0394 51.9874 -12.6646 51.1907 -46.3561 7.0885 -21.8537 -12.3905 21.0210 -13.9921 -532.7176 -531.3660 -342.2171 -341.0705 36.5356 129.4558 -10.1203 1.0462 15.5543 -284.6955 -304.4106 -122.1551 27.0381 -28.6434 17.4421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.6589653 3.244E-9 6.222E-6 9.68381,0.6379519,-10.3217619,17.0110998,-3.9891711,-0.6960418 C01 [X(H19O9)] 0.9811355 0.3109679 -0.5143262 -0.000003485 0.000001454 -0.000007246 -0.000004647 -0.000003106 0.000002539 0.000001704 -0.000000801 -0.000000357 -0.000000232 -0.000001152 -0.000007729 -0.000004084 -0.000002426 0.000003668 0.000004357 -0.000002208 0.000001208 -0.000002034 -0.000001560 -0.000004421 0.000000716 -0.000000740 0.000001180 -0.000005417 0.000008361 0.000003182 -0.000003010 0.000003388 -0.000003722 -0.000000880 -0.000004110 0.000003058 0.000018099 -0.000000971 0.000012177 0.000006626 -0.000004550 -0.000009967 -0.000002510 0.000007533 0.000003893 -0.000014238 -0.000010771 0.000005432 0.000010704 0.000009898 0.000002979 0.000012125 0.000005860 0.000004365 -0.000012350 0.000003258 -0.000010873 0.000009943 -0.000009615 0.000000561 -0.000001611 0.000001164 -0.000000365 -0.000012516 0.000000451 -0.000003439 -0.000004356 -0.000010034 0.000013265 -0.000000819 0.000006464 0.000001248 0.000003973 0.000007866 -0.000004624 0.000001385 0.000003950 0.000001023 -0.000003192 -0.000003625 -0.000001061 -0.000002583 -0.000008830 -0.000005272 0.000008330 0.000004852 -0.000000701 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:.3682,-1.9253,-.4859;1.1933,-1.56,-.8404;.3705,-1.7948,.4754;.4459,1.374,.5067;2.731,-.5472,-2.5365;-3.5181,-2.6057,1.6951;3.1281,3.897,-.0703;2.8787,4.6734,-.5826;-.5106,1.2195,.8929;-.5176,.3841,1.4525;3.7323,4.2036,.6144;-1.2046,1.1276,.1459;2.7336,-.6171,-1.5736;3.5884,-1.0023,-1.3426;1.8021,1.5278,.0371;2.2077,.9037,-.5872;-2.8892,-1.9693,1.3418;-2.8445,-2.0926,.3742;-.5234,-1.0921,2.1082;-.265,-1.219,3.0277;-1.4241,-1.4956,1.9848;-2.1495,-1.8044,-1.3242;-1.1815,-1.9435,-1.1641;-2.4003,-2.3331,-2.0893;-2.1855,.9,-.9902;-3.0452,1.3331,-.9926;-2.3156,-.0426,-1.2376;2.2687,2.3896,-.0064; Gaussian 16 GINC-BELVIS7 LAMSABHI Optimization basicity/ CONF148 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:.3682,-1.9253,-.4859;1.1933,-1.56,-.8404;.3705,-1.7948,.4754;.4459,1.374,.5067;2.731,-.5472,-2.5365;-3.5181,-2.6057,1.6951;3.1281,3.897,-.0703;2.8787,4.6734,-.5826;-.5106,1.2195,.8929;-.5176,.3841,1.4525;3.7323,4.2036,.6144;-1.2046,1.1276,.1459;2.7336,-.6171,-1.5736;3.5884,-1.0023,-1.3426;1.8021,1.5278,.0371;2.2077,.9037,-.5872;-2.8892,-1.9693,1.3418;-2.8445,-2.0926,.3742;-.5234,-1.0921,2.1082;-.265,-1.219,3.0277;-1.4241,-1.4956,1.9848;-2.1495,-1.8044,-1.3242;-1.1815,-1.9435,-1.1641;-2.4003,-2.3331,-2.0893;-2.1855,.9,-.9902;-3.0452,1.3331,-.9926;-2.3156,-.0426,-1.2376;2.2687,2.3896,-.0064; Optimization basicity/ CONF148 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/CONF148/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 6 7 7 7 9 9 10 12 13 13 15 15 17 17 18 19 19 22 22 22 25 25 2 3 23 13 9 15 13 17 8 11 28 10 12 19 25 14 16 16 28 18 21 22 20 21 23 24 27 26 27 0.9695 0.9701 1.6917 1.9491 1.043 1.4434 0.9655 0.9619 0.9631 0.9632 1.7363 1.0055 1.0238 1.6153 1.5181 0.9656 1.8874 0.9715 0.9809 0.9765 1.6687 1.8576 0.9635 0.9946 0.9909 0.9632 1.7718 0.9627 0.9831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 8 8 11 4 4 10 2 2 2 5 5 14 4 4 16 6 6 18 17 10 10 20 18 18 18 23 23 24 12 12 26 1 1 1 7 7 7 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 18 19 19 19 22 22 22 22 22 22 25 25 25 3 23 23 11 28 28 10 12 12 5 14 16 14 16 16 16 28 28 18 21 21 22 20 21 21 23 24 27 24 27 27 26 27 27 108.0335 129.5759 113.6361 106.4965 126.2504 124.0988 109.5974 111.3925 109.0724 114.0864 114.6182 88.456 105.648 117.5292 116.3022 122.1958 123.7128 109.7115 108.0843 128.3346 112.1758 154.6324 120.4561 108.888 107.9222 101.3007 122.9316 94.2706 107.8001 102.9019 124.0714 120.7564 114.6855 108.2114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 1 9 9 9 13 17 1 22 7 1 9 9 9 13 17 1 22 7 2 4 10 12 16 21 23 27 28 2 4 10 12 16 21 23 27 28 13 15 19 25 15 19 22 25 15 13 15 19 25 15 19 22 25 15 4 1 2 1 6 1 8 5 26 4 1 2 1 6 1 8 5 26 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.4972 171.382 175.9607 166.6226 167.5771 172.5953 170.1187 181.3213 183.8047 183.4231 184.874 180.2549 175.4675 168.4557 196.8296 194.665 180.1137 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 3 3 3 23 23 23 2 2 2 3 3 3 8 8 11 11 10 10 12 12 4 4 12 12 4 4 10 10 2 2 5 5 14 14 6 21 6 6 18 18 17 17 17 18 18 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 17 17 17 17 17 17 18 18 18 22 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 15 15 15 15 15 15 15 15 19 19 19 19 25 25 25 25 15 15 15 15 15 15 18 18 19 19 19 19 22 22 22 25 25 25 25 25 25 5 14 16 5 14 16 18 24 27 18 24 27 4 16 4 16 16 28 16 28 20 21 20 21 26 27 26 27 4 28 4 28 4 28 22 22 10 20 10 20 23 24 27 12 26 12 26 12 26 -168.9177 67.5884 -50.2566 -28.7624 -152.2563 89.8987 -155.5866 73.9009 -60.872 -18.1037 -148.6162 76.6109 -60.9339 96.5523 96.574 -105.9398 65.6885 -138.3701 -54.7295 101.2118 86.7109 -145.9349 -154.4321 -27.0778 -135.5021 92.1697 104.8896 -27.4385 -15.6518 -176.4973 98.7632 -62.0824 -130.2068 68.9477 -171.3119 -24.4132 -152.7638 -19.1275 68.6858 -157.6778 49.1749 169.2314 -54.9037 63.8891 -71.6987 -37.81 -173.3979 -158.5824 65.8298 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00041 0.00059 0.00067 0.00095 0.00099 0.00130 0.00173 0.00184 0.00234 0.00299 0.00383 0.00438 0.00504 0.00566 0.00680 0.00730 0.00854 0.00883 0.00902 0.01002 0.01045 0.01112 0.01144 0.01222 0.01259 0.01304 0.01348 0.01396 0.01468 0.01604 0.01742 0.01754 0.01846 0.01964 0.02054 0.02147 0.02195 0.02295 0.02308 0.02600 0.02730 0.02845 0.03217 0.03382 0.04072 0.04223 0.04771 0.05150 0.05779 0.05976 0.06603 0.07319 0.07527 0.07959 0.08032 0.09096 0.10214 0.12798 0.32813 0.34276 0.39055 0.42192 0.43413 0.45123 0.47535 0.48130 0.49602 0.50076 0.50677 0.52630 0.53089 0.53466 0.53560 0.53657 0.53824 0.53991 0.54119 Angle between quadratic step and forces= 64.81 degrees. 1 2 0.00071015 0.00000040 0.00000041 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 1.83216 1.83321 3.19680 3.68325 1.97098 2.72771 1.82450 1.81775 1.82004 1.82026 3.28116 1.90013 1.93473 3.05247 2.86874 1.82481 3.56665 1.83588 1.85372 1.84523 3.15345 3.51035 1.82082 1.87959 1.87259 1.82014 3.34825 1.81926 1.85775 1.88554 2.26153 1.98332 1.85872 2.20349 2.16593 1.91284 1.94417 1.90367 1.99118 2.00046 1.54385 1.84391 2.05127 2.02986 2.13272 2.15920 1.91483 1.88643 2.23986 1.95784 2.69884 2.10236 1.90045 1.88360 1.76803 2.14556 1.64533 1.88147 1.79598 2.16545 2.10760 2.00164 1.88865 3.03726 3.11536 2.99118 3.07109 2.90811 2.92477 3.01236 2.96913 3.16465 3.20800 3.20134 3.22666 3.14604 3.06249 2.94011 3.43533 3.39754 3.14358 -2.94817 1.17964 -0.87714 -0.50200 -2.65737 1.56903 -2.71550 1.28981 -1.06242 -0.31597 -2.59384 1.33711 -1.06350 1.68516 1.68554 -1.84900 1.14648 -2.41501 -0.95521 1.76648 1.51339 -2.54704 -2.69535 -0.47260 -2.36496 1.60867 1.83067 -0.47889 -0.27317 -3.08046 1.72374 -1.08354 -2.27254 1.20336 -2.98996 -0.42609 -2.66623 -0.33384 1.19879 -2.75200 0.85826 2.95365 -0.95825 1.11508 -1.25138 -0.65991 -3.02636 -2.76779 1.14895 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00043 0.00014 0.00003 0.00047 -0.00073 0.00017 -0.00011 -0.00009 -0.00006 -0.00081 0.00017 -0.00041 -0.00021 -0.00014 -0.00003 0.00031 0.00087 -0.00021 -0.00003 -0.00032 -0.00062 0.00004 0.00013 -0.00008 -0.00043 0.00019 -0.00002 -0.00005 -0.00011 0.00035 0.00020 0.00022 0.00018 -0.00020 0.00016 0.00019 -0.00025 -0.00026 0.00048 -0.00003 -0.00018 -0.00006 -0.00143 -0.00171 -0.00096 -0.00106 -0.00134 -0.00058 -0.00034 -0.00162 -0.00053 0.00043 -0.00085 0.00024 -0.00032 -0.00028 -0.00118 -0.00115 -0.00052 -0.00054 -0.00024 -0.00026 0.00074 0.00034 0.00048 0.00008 -0.00056 -0.00052 -0.00032 -0.00028 0.00079 0.00071 0.00058 0.00050 0.00034 0.00026 0.00227 0.00108 -0.00108 -0.00149 0.00008 -0.00032 -0.00119 -0.00044 -0.00086 0.00054 0.00049 0.00027 0.00022 0.00099 0.00094 1.83215 1.83322 3.19669 3.68362 1.97106 2.72748 1.82449 1.81776 1.82004 1.82027 3.28080 1.90012 1.93463 3.05267 2.86912 1.82480 3.56678 1.83588 1.85376 1.84526 3.15301 3.51005 1.82082 1.87966 1.87259 1.82013 3.34797 1.81926 1.85778 1.88549 2.26212 1.98323 1.85873 2.20362 2.16551 1.91279 1.94409 1.90345 1.99087 2.00090 1.54399 1.84394 2.05174 2.02912 2.13289 2.15909 1.91474 1.88637 2.23905 1.95801 2.69843 2.10215 1.90031 1.88357 1.76834 2.14643 1.64512 1.88144 1.79566 2.16483 2.10763 2.00177 1.88856 3.03682 3.11556 2.99116 3.07105 2.90800 2.92512 3.01256 2.96935 3.16483 3.20779 3.20150 3.22685 3.14580 3.06223 2.94059 3.43529 3.39737 3.14352 -2.94960 1.17792 -0.87810 -0.50305 -2.65871 1.56845 -2.71584 1.28820 -1.06295 -0.31554 -2.59469 1.33735 -1.06381 1.68487 1.68435 -1.85015 1.14596 -2.41555 -0.95545 1.76622 1.51413 -2.54671 -2.69487 -0.47252 -2.36552 1.60814 1.83035 -0.47917 -0.27238 -3.07975 1.72433 -1.08304 -2.27220 1.20362 -2.98769 -0.42501 -2.66732 -0.33532 1.19888 -2.75232 0.85707 2.95321 -0.95911 1.11562 -1.25089 -0.65964 -3.02615 -2.76679 1.14989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.002943 0.000710 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.135633e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 588.9745966972 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) -0.0233670606 0.000000 0.969540 0.000000 0.970093 1.569529 0.000000 3.446247 3.313849 3.169842 0.000000 3.418674 2.503421 4.024932 4.263090 0.000000 4.508061 5.451566 4.155281 5.741342 7.822743 0.000000 6.456719 5.840826 6.348129 3.727305 5.098112 9.464307 0.000000 7.060867 6.462424 7.017757 4.241674 5.576251 9.954532 0.963122 0.000000 3.544525 3.692393 3.168153 1.042999 5.038904 4.931640 4.619135 5.059037 0.000000 3.142516 3.458914 2.547798 1.674038 5.228059 4.242782 5.286732 5.837311 1.005506 0.000000 7.077536 6.463882 6.877640 4.338087 5.787958 10.005128 0.963243 1.543472 5.194642 5.775113 0.000000 3.491926 3.734505 3.336243 1.707349 5.048741 4.657260 5.146686 5.456816 1.023814 1.652879 5.835603 0.000000 2.913688 1.949094 3.342040 3.677659 0.965485 7.329510 4.774121 5.384475 4.470037 4.552907 5.387315 4.637871 0.000000 3.457697 2.509886 3.779929 4.352235 1.538695 7.893057 5.082696 5.770220 5.170676 5.156879 5.563422 5.452093 0.965650 0.000000 3.775463 3.267346 3.644400 1.443443 3.434006 6.938258 2.717097 3.382009 2.485155 2.948222 3.349395 3.035204 2.839473 3.390596 0.000000 3.376018 2.676371 3.433124 2.126428 2.485736 7.092895 3.173967 3.828995 3.111193 3.443406 3.828494 3.497347 1.887389 2.471818 0.971506 0.000000 3.735373 4.647227 3.377427 4.795606 6.975016 0.961913 8.521477 9.005473 4.003535 3.343034 9.081779 3.722803 6.476379 7.078172 5.995071 6.160659 0.000000 3.329966 4.250006 3.230311 4.781330 6.476606 1.569034 8.470200 8.913449 4.084919 3.565327 9.107900 3.620960 6.089754 6.746667 5.900165 5.952003 0.976455 0.000000 2.866793 3.443869 1.989726 3.096038 5.697479 3.380833 6.555110 7.214956 2.611624 1.615296 6.956016 3.040041 4.938472 5.368671 4.069516 4.325138 2.637094 3.065188 0.000000 3.639387 4.147907 2.692540 3.685703 6.355149 3.779069 6.876345 7.592007 3.250286 2.261722 7.155929 3.833378 5.524962 5.830523 4.556493 4.866985 3.208116 3.802382 0.963536 0.000000 3.082411 3.851855 2.363992 3.730420 6.213437 2.387713 7.350220 7.947508 3.065757 2.153759 7.806871 3.211146 5.542540 6.036537 4.831455 5.055849 1.668733 2.228945 0.994637 1.583519 0.000000 2.656287 3.386450 3.096593 4.493357 5.183565 3.410505 7.869623 8.233770 4.092201 3.893964 8.628414 3.413362 5.031476 5.793661 5.345300 5.182845 2.771651 1.857596 3.864342 4.778421 3.401692 0.000000 1.691673 2.427270 2.262464 4.055334 4.375039 3.751435 7.340337 7.785080 3.832313 3.564457 8.068172 3.338983 4.153875 4.865122 4.732368 4.463865 3.032583 2.270248 3.444726 4.351583 3.189888 0.990932 0.000000 3.225144 3.882209 3.813736 5.346223 5.451599 3.955416 8.570486 8.901074 5.008572 4.844791 9.361980 4.289792 5.437567 6.180034 6.090050 5.828090 3.484759 2.514698 4.762542 5.655466 4.272338 0.963175 1.578984 0.000000 3.841560 4.182121 3.992835 3.064203 5.353245 4.612627 6.169459 6.328576 2.540362 3.002417 6.964815 1.518073 5.180579 6.089342 4.165381 4.411593 3.763786 3.354300 4.041115 4.931723 3.894782 2.725174 3.020534 3.421507 0.000000 4.746099 5.134071 4.858621 3.799648 6.267714 4.791839 6.747867 6.813102 3.161075 3.642517 7.533712 2.173964 6.126575 7.041402 4.959320 5.285990 4.047191 3.693801 4.675048 5.514174 4.415326 3.279725 3.773507 3.880684 0.962712 0.000000 3.363403 3.843571 3.635904 3.560159 5.235496 4.076296 6.820280 7.046284 3.064294 3.263620 7.618172 2.125451 5.092832 5.982407 4.587651 4.666743 3.270234 2.660860 3.937964 4.876642 3.645558 1.771816 2.214798 2.445233 0.983079 1.576330 0.000000 4.739269 4.177505 4.620040 2.148853 3.903858 7.831685 1.736316 2.433123 3.146809 3.730076 2.412033 3.698643 3.422309 3.877116 0.980948 1.596542 6.886384 6.810278 4.938539 5.352342 5.718089 6.232738 5.658659 6.960041 4.798626 5.506982 5.333602 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:-.8949,1.7713,-.4102;.0037,2.1207,-.3084;-.9049,1.1902,-1.1869;1.1675,-.9786,-.1628;1.992,3.0724,.8783;-4.5152,-.8557,-.9714;4.8822,-1.0606,.1327;5.2366,-1.4624,.933;.2997,-1.5571,-.1679;-.2929,-1.2693,-.9276;5.4719,-1.315,-.5853;-.2158,-1.465,.7118;1.8544,2.6291,.0317;2.2399,3.2131,-.6338;2.349,-.1533,-.2442;2.3233,.8046,-.0841;-3.5942,-.7943,-.7008;-3.5429,-.191,.0653;-1.3022,-.5871,-1.9883;-1.2763,-.8382,-2.9182;-2.2357,-.7041,-1.6656;-2.6602,.8333,1.339;-2.0245,1.341,.7733;-3.1132,1.4626,1.9105;-.9986,-1.2261,1.9904;-1.3799,-1.9627,2.4791;-1.6739,-.5141,1.9314;3.2589,-.4891,-.0972; 0.9839947 0.4059446 0.3716901 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= 2.01D-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= 320 319 319 319 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658965263286 -688.658965263 1 6.864515091052e+02 -2.794398006510e+03 8.303363025052e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8562 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818871. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.61D+01 1.22D+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= 1.39D+00 1.66D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.04D-02 1.24D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.81D-05 6.57D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 3.48D-08 3.32D-05. 51 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 3.11D-11 5.34D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.17D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 475 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.164 0.869 71.896 -1.266 0.479 72.523 90.945 0.692 83.730 -2.223 1.149 88.333 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7152.300S Tue Aug 1 12:46:22 2023 -19.29978 -19.29582 -19.26995 -19.26571 -19.26292 -19.26099 -19.25336 -19.25045 -19.24423 -1.20661 -1.18387 -1.16035 -1.15717 -1.15626 -1.14507 -1.13806 -1.13620 -1.12837 -0.71247 -0.70931 -0.70057 -0.69073 -0.68353 -0.67943 -0.67511 -0.67162 -0.66426 -0.65901 -0.58163 -0.57391 -0.55814 -0.54732 -0.53278 -0.52092 -0.51548 -0.50616 -0.49838 -0.48433 -0.47127 -0.46240 -0.45998 -0.45748 -0.45497 -0.44496 -0.44130 -0.12881 -0.10663 -0.09513 -0.08125 -0.06738 -0.05615 -0.03597 -0.03370 -0.02855 -0.01361 -0.00704 -0.00641 0.00588 0.00897 0.02061 0.02455 0.02835 0.03229 0.03879 0.04203 0.04887 0.05962 0.06462 0.06594 0.07009 0.08223 0.08901 0.09258 0.09865 0.10672 0.10826 0.10899 0.11687 0.12559 0.13794 0.14191 0.14550 0.15107 0.15418 0.15615 0.16329 0.17058 0.17580 0.18394 0.19565 0.20198 0.21093 0.21850 0.23561 0.25551 0.27110 0.29386 0.31349 0.33182 0.34536 0.35375 0.36920 0.37735 0.38762 0.39883 0.40206 0.40904 0.41706 0.42701 0.45273 0.45899 0.46234 0.48608 0.48991 0.50305 0.51461 0.53196 0.54572 0.57028 0.75974 0.77612 0.79530 0.80730 0.81159 0.82317 0.83868 0.84503 0.86510 0.87256 0.88563 0.88729 0.89859 0.91054 0.91116 0.91970 0.92594 0.93344 0.93845 0.94326 0.95321 0.95648 0.96467 0.97991 0.98723 1.00223 1.03435 1.08337 1.10122 1.11601 1.12707 1.12930 1.14736 1.15368 1.16702 1.17755 1.18228 1.18914 1.21642 1.22726 1.23580 1.26437 1.27288 1.28360 1.29132 1.30289 1.31339 1.32797 1.33375 1.34202 1.37012 1.38680 1.40356 1.40848 1.44065 1.45229 1.45965 1.47853 1.48299 1.50917 1.51622 1.53697 1.54110 1.55774 1.58268 1.60344 1.62490 1.64489 1.67081 1.68822 1.74818 1.78779 1.81660 1.82826 1.84883 1.89644 1.90457 1.90894 1.92255 1.94126 1.95262 2.00545 2.03246 2.07466 2.11513 2.13002 2.14499 2.15448 2.18279 2.22226 2.23085 2.23896 2.24443 2.26200 2.33441 2.35853 2.37382 2.40348 2.40622 2.41354 2.43044 2.45755 2.49301 2.52215 2.57097 2.59053 2.60098 2.62782 2.67256 2.68075 2.70139 2.74014 2.93667 2.95893 2.96022 2.96664 2.97319 2.99065 2.99927 3.00881 3.01175 3.01937 3.02938 3.03260 3.04372 3.04793 3.06114 3.07831 3.13807 3.15890 3.16428 3.16789 3.17787 3.18841 3.19385 3.21255 3.21542 3.23885 3.52044 3.53262 3.56139 3.57916 3.58230 3.59311 3.60758 3.62253 3.63067 3.69516 3.71631 3.73142 3.76185 3.77322 3.78005 3.78667 3.79425 3.80281 3.82835 4.80701 4.82865 4.83704 4.84617 4.85680 4.87507 4.89485 4.90617 4.95038 5.19108 5.22065 5.22982 5.25330 5.26839 5.30235 5.31968 5.35771 5.44947 5.48644 5.51196 5.53046 5.53631 5.55771 5.58894 5.62674 5.63667 5.74267 49.71410 49.72171 49.74350 49.74999 49.77947 49.78828 49.79193 49.80855 49.82462 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 -0.664076 0.393258 0.317301 0.530205 0.299941 0.325538 -0.620731 0.307609 -0.598855 0.423536 0.305193 0.463404 -0.615997 0.301473 -0.828772 0.398047 -0.649806 0.352726 -0.727318 0.333299 0.401902 -0.718583 0.399339 0.327337 -0.662026 0.305180 0.397193 0.503683 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 0.046483 -0.007929 0.818289 -0.014583 0.072959 0.028458 0.007884 0.008094 0.040346 1.00000 9.99060244e-01 5.48375072e-01 1.58185875e-01 8.41644859e+01 8.68540113e-01 7.18961029e+01 -1.26554737e+00 4.79406950e-01 7.25234324e+01 -2.9353 -2.2647 -0.0008 -0.0008 -0.0006 1.7724 18.2955 31.3707 42.3250 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 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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/ CONF148 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 588.9745966972 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) -0.0233670606 0.000000 0.969540 0.000000 0.970093 1.569529 0.000000 3.446247 3.313849 3.169842 0.000000 3.418674 2.503421 4.024932 4.263090 0.000000 4.508061 5.451566 4.155281 5.741342 7.822743 0.000000 6.456719 5.840826 6.348129 3.727305 5.098112 9.464307 0.000000 7.060867 6.462424 7.017757 4.241674 5.576251 9.954532 0.963122 0.000000 3.544525 3.692393 3.168153 1.042999 5.038904 4.931640 4.619135 5.059037 0.000000 3.142516 3.458914 2.547798 1.674038 5.228059 4.242782 5.286732 5.837311 1.005506 0.000000 7.077536 6.463882 6.877640 4.338087 5.787958 10.005128 0.963243 1.543472 5.194642 5.775113 0.000000 3.491926 3.734505 3.336243 1.707349 5.048741 4.657260 5.146686 5.456816 1.023814 1.652879 5.835603 0.000000 2.913688 1.949094 3.342040 3.677659 0.965485 7.329510 4.774121 5.384475 4.470037 4.552907 5.387315 4.637871 0.000000 3.457697 2.509886 3.779929 4.352235 1.538695 7.893057 5.082696 5.770220 5.170676 5.156879 5.563422 5.452093 0.965650 0.000000 3.775463 3.267346 3.644400 1.443443 3.434006 6.938258 2.717097 3.382009 2.485155 2.948222 3.349395 3.035204 2.839473 3.390596 0.000000 3.376018 2.676371 3.433124 2.126428 2.485736 7.092895 3.173967 3.828995 3.111193 3.443406 3.828494 3.497347 1.887389 2.471818 0.971506 0.000000 3.735373 4.647227 3.377427 4.795606 6.975016 0.961913 8.521477 9.005473 4.003535 3.343034 9.081779 3.722803 6.476379 7.078172 5.995071 6.160659 0.000000 3.329966 4.250006 3.230311 4.781330 6.476606 1.569034 8.470200 8.913449 4.084919 3.565327 9.107900 3.620960 6.089754 6.746667 5.900165 5.952003 0.976455 0.000000 2.866793 3.443869 1.989726 3.096038 5.697479 3.380833 6.555110 7.214956 2.611624 1.615296 6.956016 3.040041 4.938472 5.368671 4.069516 4.325138 2.637094 3.065188 0.000000 3.639387 4.147907 2.692540 3.685703 6.355149 3.779069 6.876345 7.592007 3.250286 2.261722 7.155929 3.833378 5.524962 5.830523 4.556493 4.866985 3.208116 3.802382 0.963536 0.000000 3.082411 3.851855 2.363992 3.730420 6.213437 2.387713 7.350220 7.947508 3.065757 2.153759 7.806871 3.211146 5.542540 6.036537 4.831455 5.055849 1.668733 2.228945 0.994637 1.583519 0.000000 2.656287 3.386450 3.096593 4.493357 5.183565 3.410505 7.869623 8.233770 4.092201 3.893964 8.628414 3.413362 5.031476 5.793661 5.345300 5.182845 2.771651 1.857596 3.864342 4.778421 3.401692 0.000000 1.691673 2.427270 2.262464 4.055334 4.375039 3.751435 7.340337 7.785080 3.832313 3.564457 8.068172 3.338983 4.153875 4.865122 4.732368 4.463865 3.032583 2.270248 3.444726 4.351583 3.189888 0.990932 0.000000 3.225144 3.882209 3.813736 5.346223 5.451599 3.955416 8.570486 8.901074 5.008572 4.844791 9.361980 4.289792 5.437567 6.180034 6.090050 5.828090 3.484759 2.514698 4.762542 5.655466 4.272338 0.963175 1.578984 0.000000 3.841560 4.182121 3.992835 3.064203 5.353245 4.612627 6.169459 6.328576 2.540362 3.002417 6.964815 1.518073 5.180579 6.089342 4.165381 4.411593 3.763786 3.354300 4.041115 4.931723 3.894782 2.725174 3.020534 3.421507 0.000000 4.746099 5.134071 4.858621 3.799648 6.267714 4.791839 6.747867 6.813102 3.161075 3.642517 7.533712 2.173964 6.126575 7.041402 4.959320 5.285990 4.047191 3.693801 4.675048 5.514174 4.415326 3.279725 3.773507 3.880684 0.962712 0.000000 3.363403 3.843571 3.635904 3.560159 5.235496 4.076296 6.820280 7.046284 3.064294 3.263620 7.618172 2.125451 5.092832 5.982407 4.587651 4.666743 3.270234 2.660860 3.937964 4.876642 3.645558 1.771816 2.214798 2.445233 0.983079 1.576330 0.000000 4.739269 4.177505 4.620040 2.148853 3.903858 7.831685 1.736316 2.433123 3.146809 3.730076 2.412033 3.698643 3.422309 3.877116 0.980948 1.596542 6.886384 6.810278 4.938539 5.352342 5.718089 6.232738 5.658659 6.960041 4.798626 5.506982 5.333602 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:-.8949,1.7713,-.4102;.0037,2.1207,-.3084;-.9049,1.1902,-1.1869;1.1675,-.9786,-.1628;1.992,3.0724,.8783;-4.5152,-.8557,-.9714;4.8822,-1.0606,.1327;5.2366,-1.4624,.933;.2997,-1.5571,-.1679;-.2929,-1.2693,-.9276;5.4719,-1.315,-.5853;-.2158,-1.465,.7118;1.8544,2.6291,.0317;2.2399,3.2131,-.6338;2.349,-.1533,-.2442;2.3233,.8046,-.0841;-3.5942,-.7943,-.7008;-3.5429,-.191,.0653;-1.3022,-.5871,-1.9883;-1.2763,-.8382,-2.9182;-2.2357,-.7041,-1.6656;-2.6602,.8333,1.339;-2.0245,1.341,.7733;-3.1132,1.4626,1.9105;-.9986,-1.2261,1.9904;-1.3799,-1.9627,2.4791;-1.6739,-.5141,1.9314;3.2589,-.4891,-.0972; 0.9839947 0.4059446 0.3716901 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= 2.01D-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= 320 319 319 319 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658965263301 -688.658965263 1 6.864515095686e+02 -2.794398007273e+03 8.303363028044e+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. PT93.900S Tue Aug 1 12:46:34 2023 -19.29978 -19.29582 -19.26995 -19.26571 -19.26292 -19.26099 -19.25336 -19.25045 -19.24423 -1.20661 -1.18387 -1.16035 -1.15717 -1.15626 -1.14507 -1.13806 -1.13620 -1.12837 -0.71247 -0.70931 -0.70057 -0.69073 -0.68353 -0.67943 -0.67511 -0.67162 -0.66426 -0.65901 -0.58163 -0.57391 -0.55814 -0.54732 -0.53278 -0.52092 -0.51548 -0.50616 -0.49838 -0.48433 -0.47127 -0.46240 -0.45998 -0.45748 -0.45497 -0.44496 -0.44131 -0.12881 -0.10663 -0.09513 -0.08125 -0.06738 -0.05615 -0.03597 -0.03370 -0.02855 -0.01361 -0.00704 -0.00641 0.00588 0.00897 0.02061 0.02455 0.02835 0.03229 0.03879 0.04203 0.04887 0.05962 0.06462 0.06594 0.07009 0.08223 0.08901 0.09258 0.09865 0.10672 0.10826 0.10899 0.11687 0.12559 0.13794 0.14191 0.14550 0.15107 0.15418 0.15615 0.16329 0.17058 0.17580 0.18394 0.19565 0.20198 0.21093 0.21850 0.23561 0.25551 0.27110 0.29386 0.31349 0.33182 0.34536 0.35375 0.36920 0.37735 0.38762 0.39883 0.40206 0.40904 0.41706 0.42701 0.45273 0.45899 0.46234 0.48608 0.48991 0.50305 0.51461 0.53196 0.54572 0.57028 0.75974 0.77612 0.79530 0.80730 0.81159 0.82317 0.83868 0.84503 0.86510 0.87256 0.88563 0.88729 0.89859 0.91054 0.91116 0.91970 0.92594 0.93344 0.93845 0.94326 0.95321 0.95648 0.96467 0.97991 0.98723 1.00223 1.03435 1.08337 1.10122 1.11601 1.12707 1.12930 1.14736 1.15368 1.16702 1.17755 1.18228 1.18914 1.21642 1.22726 1.23580 1.26437 1.27288 1.28360 1.29132 1.30289 1.31339 1.32797 1.33375 1.34202 1.37012 1.38680 1.40356 1.40848 1.44065 1.45229 1.45965 1.47853 1.48299 1.50917 1.51622 1.53697 1.54110 1.55774 1.58268 1.60344 1.62490 1.64489 1.67081 1.68822 1.74818 1.78779 1.81660 1.82826 1.84883 1.89644 1.90457 1.90894 1.92255 1.94126 1.95262 2.00545 2.03246 2.07466 2.11513 2.13002 2.14499 2.15448 2.18279 2.22226 2.23085 2.23896 2.24443 2.26200 2.33441 2.35853 2.37382 2.40348 2.40622 2.41354 2.43044 2.45755 2.49301 2.52215 2.57097 2.59053 2.60098 2.62782 2.67256 2.68075 2.70139 2.74014 2.93667 2.95893 2.96022 2.96664 2.97319 2.99065 2.99927 3.00881 3.01175 3.01937 3.02938 3.03260 3.04372 3.04793 3.06114 3.07831 3.13807 3.15890 3.16428 3.16789 3.17787 3.18841 3.19385 3.21255 3.21542 3.23885 3.52044 3.53262 3.56139 3.57916 3.58230 3.59311 3.60758 3.62253 3.63067 3.69516 3.71631 3.73142 3.76185 3.77322 3.78005 3.78667 3.79425 3.80281 3.82835 4.80701 4.82865 4.83704 4.84617 4.85680 4.87507 4.89485 4.90617 4.95038 5.19108 5.22065 5.22982 5.25330 5.26839 5.30235 5.31968 5.35771 5.44947 5.48644 5.51196 5.53046 5.53631 5.55771 5.58894 5.62674 5.63667 5.74267 49.71410 49.72171 49.74350 49.74999 49.77947 49.78828 49.79193 49.80855 49.82462 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 -0.664076 0.393258 0.317301 0.530205 0.299941 0.325538 -0.620731 0.307609 -0.598855 0.423536 0.305193 0.463404 -0.615997 0.301473 -0.828772 0.398047 -0.649806 0.352726 -0.727318 0.333299 0.401902 -0.718583 0.399339 0.327337 -0.662026 0.305180 0.397193 0.503683 1.00000 2.5394 1.3938 0.4021 2.9245 9.5700 -35.3056 -38.6744 1.9386 -0.8548 2.1937 31.0400 -13.8356 -17.2044 1.9386 -0.8548 2.1937 116.0394 51.9874 -12.6646 51.1907 -46.3561 7.0885 -21.8537 -12.3905 21.0210 -13.9921 -532.7176 -531.3660 -342.2171 -341.0705 36.5356 129.4558 -10.1203 1.0462 15.5543 -284.6955 -304.4105 -122.1550 27.0381 -28.6434 17.4421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF148 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6589653 RMSD=1.250e-09 Dipole=0.9811355,0.310968,-0.514326 Quadrupole=9.6838096,0.6379522,-10.3217618,17.0110997,-3.9891714,-0.6960418 PG=C01 [X(H19O9)] 0 0.368170718 -1.9253343453 -0.4859071512 0 1.193330241 -1.560023122 -0.8404016852 0 0.3705048191 -1.7948360101 0.4753656848 0 0.4458764721 1.3739545957 0.5067009701 0 2.7310325088 -0.5472053442 -2.536511827 0 -3.5180859448 -2.6057143699 1.6950792891 0 3.1280854824 3.8969799628 -0.0702768295 0 2.8786822428 4.67344004 -0.5826354202 0 -0.5105983497 1.2195463669 0.8929149219 0 -0.5175637605 0.3841350871 1.4524512581 0 3.7323199739 4.2035642615 0.614371322 0 -1.2046322397 1.1276455887 0.1458761018 0 2.733555573 -0.6170767866 -1.5735620629 0 3.5883837377 -1.0023153388 -1.3426078113 0 1.8021091347 1.527832198 0.0371460724 0 2.2076836895 0.9036995462 -0.5871875064 0 -2.8892395511 -1.9693253582 1.3417561844 0 -2.8444573778 -2.0926365596 0.3741540861 0 -0.5233839212 -1.0920642941 2.1081811368 0 -0.2649871026 -1.2190482791 3.0276957877 0 -1.4240619922 -1.4956304771 1.9848242747 0 -2.1494532235 -1.804433062 -1.3242480092 0 -1.1814866617 -1.9435353646 -1.1641322149 0 -2.4002979307 -2.3330884093 -2.0893014232 0 -2.1854605289 0.8999507108 -0.9902039062 0 -3.0452125673 1.3331187842 -0.9926159783 0 -2.3155998033 -0.0425552078 -1.2375700184 0 2.2687347553 2.3895900416 -0.0063690146 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:.3682,-1.9253,-.4859;1.1933,-1.56,-.8404;.3705,-1.7948,.4754;.4459,1.374,.5067;2.731,-.5472,-2.5365;-3.5181,-2.6057,1.6951;3.1281,3.897,-.0703;2.8787,4.6734,-.5826;-.5106,1.2195,.8929;-.5176,.3841,1.4525;3.7323,4.2036,.6144;-1.2046,1.1276,.1459;2.7336,-.6171,-1.5736;3.5884,-1.0023,-1.3426;1.8021,1.5278,.0371;2.2077,.9037,-.5872;-2.8892,-1.9693,1.3418;-2.8445,-2.0926,.3742;-.5234,-1.0921,2.1082;-.265,-1.219,3.0277;-1.4241,-1.4956,1.9848;-2.1495,-1.8044,-1.3242;-1.1815,-1.9435,-1.1641;-2.4003,-2.3331,-2.0893;-2.1855,.9,-.9902;-3.0452,1.3331,-.9926;-2.3156,-.0426,-1.2376;2.2687,2.3896,-.0064; 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/ CONF148 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 588.9745966972 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) -0.0233670606 0.000000 0.969540 0.000000 0.970093 1.569529 0.000000 3.446247 3.313849 3.169842 0.000000 3.418674 2.503421 4.024932 4.263090 0.000000 4.508061 5.451566 4.155281 5.741342 7.822743 0.000000 6.456719 5.840826 6.348129 3.727305 5.098112 9.464307 0.000000 7.060867 6.462424 7.017757 4.241674 5.576251 9.954532 0.963122 0.000000 3.544525 3.692393 3.168153 1.042999 5.038904 4.931640 4.619135 5.059037 0.000000 3.142516 3.458914 2.547798 1.674038 5.228059 4.242782 5.286732 5.837311 1.005506 0.000000 7.077536 6.463882 6.877640 4.338087 5.787958 10.005128 0.963243 1.543472 5.194642 5.775113 0.000000 3.491926 3.734505 3.336243 1.707349 5.048741 4.657260 5.146686 5.456816 1.023814 1.652879 5.835603 0.000000 2.913688 1.949094 3.342040 3.677659 0.965485 7.329510 4.774121 5.384475 4.470037 4.552907 5.387315 4.637871 0.000000 3.457697 2.509886 3.779929 4.352235 1.538695 7.893057 5.082696 5.770220 5.170676 5.156879 5.563422 5.452093 0.965650 0.000000 3.775463 3.267346 3.644400 1.443443 3.434006 6.938258 2.717097 3.382009 2.485155 2.948222 3.349395 3.035204 2.839473 3.390596 0.000000 3.376018 2.676371 3.433124 2.126428 2.485736 7.092895 3.173967 3.828995 3.111193 3.443406 3.828494 3.497347 1.887389 2.471818 0.971506 0.000000 3.735373 4.647227 3.377427 4.795606 6.975016 0.961913 8.521477 9.005473 4.003535 3.343034 9.081779 3.722803 6.476379 7.078172 5.995071 6.160659 0.000000 3.329966 4.250006 3.230311 4.781330 6.476606 1.569034 8.470200 8.913449 4.084919 3.565327 9.107900 3.620960 6.089754 6.746667 5.900165 5.952003 0.976455 0.000000 2.866793 3.443869 1.989726 3.096038 5.697479 3.380833 6.555110 7.214956 2.611624 1.615296 6.956016 3.040041 4.938472 5.368671 4.069516 4.325138 2.637094 3.065188 0.000000 3.639387 4.147907 2.692540 3.685703 6.355149 3.779069 6.876345 7.592007 3.250286 2.261722 7.155929 3.833378 5.524962 5.830523 4.556493 4.866985 3.208116 3.802382 0.963536 0.000000 3.082411 3.851855 2.363992 3.730420 6.213437 2.387713 7.350220 7.947508 3.065757 2.153759 7.806871 3.211146 5.542540 6.036537 4.831455 5.055849 1.668733 2.228945 0.994637 1.583519 0.000000 2.656287 3.386450 3.096593 4.493357 5.183565 3.410505 7.869623 8.233770 4.092201 3.893964 8.628414 3.413362 5.031476 5.793661 5.345300 5.182845 2.771651 1.857596 3.864342 4.778421 3.401692 0.000000 1.691673 2.427270 2.262464 4.055334 4.375039 3.751435 7.340337 7.785080 3.832313 3.564457 8.068172 3.338983 4.153875 4.865122 4.732368 4.463865 3.032583 2.270248 3.444726 4.351583 3.189888 0.990932 0.000000 3.225144 3.882209 3.813736 5.346223 5.451599 3.955416 8.570486 8.901074 5.008572 4.844791 9.361980 4.289792 5.437567 6.180034 6.090050 5.828090 3.484759 2.514698 4.762542 5.655466 4.272338 0.963175 1.578984 0.000000 3.841560 4.182121 3.992835 3.064203 5.353245 4.612627 6.169459 6.328576 2.540362 3.002417 6.964815 1.518073 5.180579 6.089342 4.165381 4.411593 3.763786 3.354300 4.041115 4.931723 3.894782 2.725174 3.020534 3.421507 0.000000 4.746099 5.134071 4.858621 3.799648 6.267714 4.791839 6.747867 6.813102 3.161075 3.642517 7.533712 2.173964 6.126575 7.041402 4.959320 5.285990 4.047191 3.693801 4.675048 5.514174 4.415326 3.279725 3.773507 3.880684 0.962712 0.000000 3.363403 3.843571 3.635904 3.560159 5.235496 4.076296 6.820280 7.046284 3.064294 3.263620 7.618172 2.125451 5.092832 5.982407 4.587651 4.666743 3.270234 2.660860 3.937964 4.876642 3.645558 1.771816 2.214798 2.445233 0.983079 1.576330 0.000000 4.739269 4.177505 4.620040 2.148853 3.903858 7.831685 1.736316 2.433123 3.146809 3.730076 2.412033 3.698643 3.422309 3.877116 0.980948 1.596542 6.886384 6.810278 4.938539 5.352342 5.718089 6.232738 5.658659 6.960041 4.798626 5.506982 5.333602 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:-.8949,1.7713,-.4102;.0037,2.1207,-.3084;-.9049,1.1902,-1.1869;1.1675,-.9786,-.1628;1.992,3.0724,.8783;-4.5152,-.8557,-.9714;4.8822,-1.0606,.1327;5.2366,-1.4624,.933;.2997,-1.5571,-.1679;-.2929,-1.2693,-.9276;5.4719,-1.315,-.5853;-.2158,-1.465,.7118;1.8544,2.6291,.0317;2.2399,3.2131,-.6338;2.349,-.1533,-.2442;2.3233,.8046,-.0841;-3.5942,-.7943,-.7008;-3.5429,-.191,.0653;-1.3022,-.5871,-1.9883;-1.2763,-.8382,-2.9182;-2.2357,-.7041,-1.6656;-2.6602,.8333,1.339;-2.0245,1.341,.7733;-3.1132,1.4626,1.9105;-.9986,-1.2261,1.9904;-1.3799,-1.9627,2.4791;-1.6739,-.5141,1.9314;3.2589,-.4891,-.0972; 0.9839947 0.4059446 0.3716901 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= 2.01D-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= 320 319 319 319 320 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.658965263301 -688.658965263 1 6.864515095686e+02 -2.794398007273e+03 8.303363028044e+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. PT1677.300S Tue Aug 1 12:50:34 2023 -19.29978 -19.29582 -19.26995 -19.26571 -19.26292 -19.26099 -19.25336 -19.25045 -19.24423 -1.20661 -1.18387 -1.16035 -1.15717 -1.15626 -1.14507 -1.13806 -1.13620 -1.12837 -0.71247 -0.70931 -0.70057 -0.69073 -0.68353 -0.67943 -0.67511 -0.67162 -0.66426 -0.65901 -0.58163 -0.57391 -0.55814 -0.54732 -0.53278 -0.52092 -0.51548 -0.50616 -0.49838 -0.48433 -0.47127 -0.46240 -0.45998 -0.45748 -0.45497 -0.44496 -0.44131 -0.12881 -0.10663 -0.09513 -0.08125 -0.06738 -0.05615 -0.03597 -0.03370 -0.02855 -0.01361 -0.00704 -0.00641 0.00588 0.00897 0.02061 0.02455 0.02835 0.03229 0.03879 0.04203 0.04887 0.05962 0.06462 0.06594 0.07009 0.08223 0.08901 0.09258 0.09865 0.10672 0.10826 0.10899 0.11687 0.12559 0.13794 0.14191 0.14550 0.15107 0.15418 0.15615 0.16329 0.17058 0.17580 0.18394 0.19565 0.20198 0.21093 0.21850 0.23561 0.25551 0.27110 0.29386 0.31349 0.33182 0.34536 0.35375 0.36920 0.37735 0.38762 0.39883 0.40206 0.40904 0.41706 0.42701 0.45273 0.45899 0.46234 0.48608 0.48991 0.50305 0.51461 0.53196 0.54572 0.57028 0.75974 0.77612 0.79530 0.80730 0.81159 0.82317 0.83868 0.84503 0.86510 0.87256 0.88563 0.88729 0.89859 0.91054 0.91116 0.91970 0.92594 0.93344 0.93845 0.94326 0.95321 0.95648 0.96467 0.97991 0.98723 1.00223 1.03435 1.08337 1.10122 1.11601 1.12707 1.12930 1.14736 1.15368 1.16702 1.17755 1.18228 1.18914 1.21642 1.22726 1.23580 1.26437 1.27288 1.28360 1.29132 1.30289 1.31339 1.32797 1.33375 1.34202 1.37012 1.38680 1.40356 1.40848 1.44065 1.45229 1.45965 1.47853 1.48299 1.50917 1.51622 1.53697 1.54110 1.55774 1.58268 1.60344 1.62490 1.64489 1.67081 1.68822 1.74818 1.78779 1.81660 1.82826 1.84883 1.89644 1.90457 1.90894 1.92255 1.94126 1.95262 2.00545 2.03246 2.07466 2.11513 2.13002 2.14499 2.15448 2.18279 2.22226 2.23085 2.23896 2.24443 2.26200 2.33441 2.35853 2.37382 2.40348 2.40622 2.41354 2.43044 2.45755 2.49301 2.52215 2.57097 2.59053 2.60098 2.62782 2.67256 2.68075 2.70139 2.74014 2.93667 2.95893 2.96022 2.96664 2.97319 2.99065 2.99927 3.00881 3.01175 3.01937 3.02938 3.03260 3.04372 3.04793 3.06114 3.07831 3.13807 3.15890 3.16428 3.16789 3.17787 3.18841 3.19385 3.21255 3.21542 3.23885 3.52044 3.53262 3.56139 3.57916 3.58230 3.59311 3.60758 3.62253 3.63067 3.69516 3.71631 3.73142 3.76185 3.77322 3.78005 3.78667 3.79425 3.80281 3.82835 4.80701 4.82865 4.83704 4.84617 4.85680 4.87507 4.89485 4.90617 4.95038 5.19108 5.22065 5.22982 5.25330 5.26839 5.30235 5.31968 5.35771 5.44947 5.48644 5.51196 5.53046 5.53631 5.55771 5.58894 5.62674 5.63667 5.74267 49.71410 49.72171 49.74350 49.74999 49.77947 49.78828 49.79193 49.80855 49.82462 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 -0.664076 0.393258 0.317301 0.530205 0.299941 0.325538 -0.620731 0.307609 -0.598855 0.423536 0.305193 0.463404 -0.615997 0.301473 -0.828772 0.398047 -0.649806 0.352726 -0.727318 0.333299 0.401902 -0.718583 0.399339 0.327337 -0.662026 0.305180 0.397193 0.503683 1.00000 2.5394 1.3938 0.4021 2.9245 9.5700 -35.3056 -38.6744 1.9386 -0.8548 2.1937 31.0400 -13.8356 -17.2044 1.9386 -0.8548 2.1937 116.0394 51.9874 -12.6646 51.1907 -46.3561 7.0885 -21.8537 -12.3905 21.0210 -13.9921 -532.7176 -531.3660 -342.2171 -341.0705 36.5356 129.4558 -10.1203 1.0462 15.5543 -284.6955 -304.4105 -122.1550 27.0381 -28.6434 17.4421 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF148 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6589653 RMSD=1.249e-09 Dipole=0.9811355,0.310968,-0.514326 Quadrupole=9.6838096,0.6379522,-10.3217618,17.0110997,-3.9891714,-0.6960418 PG=C01 [X(H19O9)] 0 0.368170718 -1.9253343453 -0.4859071512 0 1.193330241 -1.560023122 -0.8404016852 0 0.3705048191 -1.7948360101 0.4753656848 0 0.4458764721 1.3739545957 0.5067009701 0 2.7310325088 -0.5472053442 -2.536511827 0 -3.5180859448 -2.6057143699 1.6950792891 0 3.1280854824 3.8969799628 -0.0702768295 0 2.8786822428 4.67344004 -0.5826354202 0 -0.5105983497 1.2195463669 0.8929149219 0 -0.5175637605 0.3841350871 1.4524512581 0 3.7323199739 4.2035642615 0.614371322 0 -1.2046322397 1.1276455887 0.1458761018 0 2.733555573 -0.6170767866 -1.5735620629 0 3.5883837377 -1.0023153388 -1.3426078113 0 1.8021091347 1.527832198 0.0371460724 0 2.2076836895 0.9036995462 -0.5871875064 0 -2.8892395511 -1.9693253582 1.3417561844 0 -2.8444573778 -2.0926365596 0.3741540861 0 -0.5233839212 -1.0920642941 2.1081811368 0 -0.2649871026 -1.2190482791 3.0276957877 0 -1.4240619922 -1.4956304771 1.9848242747 0 -2.1494532235 -1.804433062 -1.3242480092 0 -1.1814866617 -1.9435353646 -1.1641322149 0 -2.4002979307 -2.3330884093 -2.0893014232 0 -2.1854605289 0.8999507108 -0.9902039062 0 -3.0452125673 1.3331187842 -0.9926159783 0 -2.3155998033 -0.0425552078 -1.2375700184 0 2.2687347553 2.3895900416 -0.0063690146 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:.3682,-1.9253,-.4859;1.1933,-1.56,-.8404;.3705,-1.7948,.4754;.4459,1.374,.5067;2.731,-.5472,-2.5365;-3.5181,-2.6057,1.6951;3.1281,3.897,-.0703;2.8787,4.6734,-.5826;-.5106,1.2195,.8929;-.5176,.3841,1.4525;3.7323,4.2036,.6144;-1.2046,1.1276,.1459;2.7336,-.6171,-1.5736;3.5884,-1.0023,-1.3426;1.8021,1.5278,.0371;2.2077,.9037,-.5872;-2.8892,-1.9693,1.3418;-2.8445,-2.0926,.3742;-.5234,-1.0921,2.1082;-.265,-1.219,3.0277;-1.4241,-1.4956,1.9848;-2.1495,-1.8044,-1.3242;-1.1815,-1.9435,-1.1641;-2.4003,-2.3331,-2.0893;-2.1855,.9,-.9902;-3.0452,1.3331,-.9926;-2.3156,-.0426,-1.2376;2.2687,2.3896,-.0064; 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/ CONF148 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 588.9745966972 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) -0.0233670606 0.000000 0.969540 0.000000 0.970093 1.569529 0.000000 3.446247 3.313849 3.169842 0.000000 3.418674 2.503421 4.024932 4.263090 0.000000 4.508061 5.451566 4.155281 5.741342 7.822743 0.000000 6.456719 5.840826 6.348129 3.727305 5.098112 9.464307 0.000000 7.060867 6.462424 7.017757 4.241674 5.576251 9.954532 0.963122 0.000000 3.544525 3.692393 3.168153 1.042999 5.038904 4.931640 4.619135 5.059037 0.000000 3.142516 3.458914 2.547798 1.674038 5.228059 4.242782 5.286732 5.837311 1.005506 0.000000 7.077536 6.463882 6.877640 4.338087 5.787958 10.005128 0.963243 1.543472 5.194642 5.775113 0.000000 3.491926 3.734505 3.336243 1.707349 5.048741 4.657260 5.146686 5.456816 1.023814 1.652879 5.835603 0.000000 2.913688 1.949094 3.342040 3.677659 0.965485 7.329510 4.774121 5.384475 4.470037 4.552907 5.387315 4.637871 0.000000 3.457697 2.509886 3.779929 4.352235 1.538695 7.893057 5.082696 5.770220 5.170676 5.156879 5.563422 5.452093 0.965650 0.000000 3.775463 3.267346 3.644400 1.443443 3.434006 6.938258 2.717097 3.382009 2.485155 2.948222 3.349395 3.035204 2.839473 3.390596 0.000000 3.376018 2.676371 3.433124 2.126428 2.485736 7.092895 3.173967 3.828995 3.111193 3.443406 3.828494 3.497347 1.887389 2.471818 0.971506 0.000000 3.735373 4.647227 3.377427 4.795606 6.975016 0.961913 8.521477 9.005473 4.003535 3.343034 9.081779 3.722803 6.476379 7.078172 5.995071 6.160659 0.000000 3.329966 4.250006 3.230311 4.781330 6.476606 1.569034 8.470200 8.913449 4.084919 3.565327 9.107900 3.620960 6.089754 6.746667 5.900165 5.952003 0.976455 0.000000 2.866793 3.443869 1.989726 3.096038 5.697479 3.380833 6.555110 7.214956 2.611624 1.615296 6.956016 3.040041 4.938472 5.368671 4.069516 4.325138 2.637094 3.065188 0.000000 3.639387 4.147907 2.692540 3.685703 6.355149 3.779069 6.876345 7.592007 3.250286 2.261722 7.155929 3.833378 5.524962 5.830523 4.556493 4.866985 3.208116 3.802382 0.963536 0.000000 3.082411 3.851855 2.363992 3.730420 6.213437 2.387713 7.350220 7.947508 3.065757 2.153759 7.806871 3.211146 5.542540 6.036537 4.831455 5.055849 1.668733 2.228945 0.994637 1.583519 0.000000 2.656287 3.386450 3.096593 4.493357 5.183565 3.410505 7.869623 8.233770 4.092201 3.893964 8.628414 3.413362 5.031476 5.793661 5.345300 5.182845 2.771651 1.857596 3.864342 4.778421 3.401692 0.000000 1.691673 2.427270 2.262464 4.055334 4.375039 3.751435 7.340337 7.785080 3.832313 3.564457 8.068172 3.338983 4.153875 4.865122 4.732368 4.463865 3.032583 2.270248 3.444726 4.351583 3.189888 0.990932 0.000000 3.225144 3.882209 3.813736 5.346223 5.451599 3.955416 8.570486 8.901074 5.008572 4.844791 9.361980 4.289792 5.437567 6.180034 6.090050 5.828090 3.484759 2.514698 4.762542 5.655466 4.272338 0.963175 1.578984 0.000000 3.841560 4.182121 3.992835 3.064203 5.353245 4.612627 6.169459 6.328576 2.540362 3.002417 6.964815 1.518073 5.180579 6.089342 4.165381 4.411593 3.763786 3.354300 4.041115 4.931723 3.894782 2.725174 3.020534 3.421507 0.000000 4.746099 5.134071 4.858621 3.799648 6.267714 4.791839 6.747867 6.813102 3.161075 3.642517 7.533712 2.173964 6.126575 7.041402 4.959320 5.285990 4.047191 3.693801 4.675048 5.514174 4.415326 3.279725 3.773507 3.880684 0.962712 0.000000 3.363403 3.843571 3.635904 3.560159 5.235496 4.076296 6.820280 7.046284 3.064294 3.263620 7.618172 2.125451 5.092832 5.982407 4.587651 4.666743 3.270234 2.660860 3.937964 4.876642 3.645558 1.771816 2.214798 2.445233 0.983079 1.576330 0.000000 4.739269 4.177505 4.620040 2.148853 3.903858 7.831685 1.736316 2.433123 3.146809 3.730076 2.412033 3.698643 3.422309 3.877116 0.980948 1.596542 6.886384 6.810278 4.938539 5.352342 5.718089 6.232738 5.658659 6.960041 4.798626 5.506982 5.333602 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:-.8949,1.7713,-.4102;.0037,2.1207,-.3084;-.9049,1.1902,-1.1869;1.1675,-.9786,-.1628;1.992,3.0724,.8783;-4.5152,-.8557,-.9714;4.8822,-1.0606,.1327;5.2366,-1.4624,.933;.2997,-1.5571,-.1679;-.2929,-1.2693,-.9276;5.4719,-1.315,-.5853;-.2158,-1.465,.7118;1.8544,2.6291,.0317;2.2399,3.2131,-.6338;2.349,-.1533,-.2442;2.3233,.8046,-.0841;-3.5942,-.7943,-.7008;-3.5429,-.191,.0653;-1.3022,-.5871,-1.9883;-1.2763,-.8382,-2.9182;-2.2357,-.7041,-1.6656;-2.6602,.8333,1.339;-2.0245,1.341,.7733;-3.1132,1.4626,1.9105;-.9986,-1.2261,1.9904;-1.3799,-1.9627,2.4791;-1.6739,-.5141,1.9314;3.2589,-.4891,-.0972; 0.9839947 0.4059446 0.3716901 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= 1.14D-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= 562 562 562 562 562 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.667008146098 -688.685292279430 -0.018284133332 -688.685369557486 -0.000077278056 -688.685405363243 -0.000035805756 -688.685416202457 -0.000010839215 -688.685416332507 -0.000000130050 -688.685416381886 -0.000000049379 -688.685416383061 -0.000000001175 -688.685416383135 -0.000000000073 -688.685416383 9 6.863843150626e+02 -2.794405386293e+03 8.303844252109e+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. PT2130.700S Tue Aug 1 12:55:01 2023 -19.30010 -19.29498 -19.26957 -19.26539 -19.26332 -19.26045 -19.25412 -19.25019 -19.24445 -1.20612 -1.18224 -1.15935 -1.15630 -1.15514 -1.14421 -1.13769 -1.13508 -1.12732 -0.71196 -0.70867 -0.69888 -0.68956 -0.68246 -0.67914 -0.67371 -0.67064 -0.66309 -0.65797 -0.58178 -0.57372 -0.55809 -0.54731 -0.53296 -0.52140 -0.51580 -0.50651 -0.49912 -0.48429 -0.47158 -0.46296 -0.46055 -0.45832 -0.45648 -0.44557 -0.44222 -0.12940 -0.10751 -0.09560 -0.08283 -0.06873 -0.05733 -0.03713 -0.03465 -0.02954 -0.01477 -0.00822 -0.00744 0.00516 0.00819 0.01985 0.02316 0.02706 0.03108 0.03745 0.04027 0.04714 0.05734 0.06229 0.06444 0.06680 0.07973 0.08552 0.08990 0.09451 0.10170 0.10390 0.10510 0.11467 0.12203 0.13546 0.13769 0.14226 0.14454 0.14626 0.15034 0.15894 0.16749 0.17132 0.17689 0.18561 0.19422 0.20471 0.21293 0.22591 0.24281 0.26297 0.28297 0.29471 0.32065 0.32990 0.33797 0.35337 0.35897 0.36466 0.37042 0.37736 0.38444 0.38849 0.39872 0.41142 0.41401 0.41703 0.42245 0.44362 0.45172 0.45725 0.47158 0.47991 0.49161 0.49815 0.50909 0.51105 0.52141 0.53065 0.53260 0.55157 0.56126 0.56842 0.57219 0.58654 0.59700 0.61279 0.61581 0.62278 0.63871 0.64652 0.66144 0.66886 0.67486 0.67835 0.68691 0.70088 0.71238 0.72215 0.72672 0.73066 0.74106 0.75414 0.75996 0.76453 0.76966 0.77511 0.78839 0.79456 0.80063 0.81433 0.82850 0.83329 0.84117 0.84915 0.84967 0.86238 0.86641 0.87800 0.88947 0.89910 0.90305 0.90818 0.91261 0.92178 0.92574 0.93809 0.94300 0.95229 0.95568 0.97306 0.98030 0.98735 0.99341 1.00114 1.00491 1.01815 1.02656 1.03323 1.04187 1.04664 1.05100 1.05323 1.06737 1.07336 1.07496 1.08446 1.10458 1.10955 1.12060 1.13205 1.13667 1.15479 1.16962 1.17985 1.18883 1.20364 1.20882 1.23002 1.23670 1.24475 1.25409 1.26304 1.27137 1.29317 1.30936 1.31271 1.32918 1.33380 1.34041 1.35256 1.36109 1.38380 1.39084 1.39389 1.40242 1.41183 1.42540 1.43309 1.44754 1.45979 1.46581 1.48547 1.50344 1.51562 1.52935 1.54747 1.55938 1.58775 1.59175 1.60136 1.62974 1.64279 1.66263 1.67106 1.74794 1.75713 1.78594 1.80162 1.84366 1.87542 1.89013 1.91738 2.01533 2.02018 2.07086 2.08309 2.09701 2.11401 2.13429 2.15229 2.20218 2.55827 2.55945 2.57720 2.59312 2.59930 2.60964 2.61848 2.62783 2.65733 2.68577 2.70870 2.73273 2.75076 2.77812 2.78555 2.84758 2.86142 2.87630 2.91687 2.92557 2.95540 2.98310 3.00711 3.03975 3.04409 3.06094 3.08074 3.08405 3.09602 3.10211 3.12078 3.13589 3.14134 3.16029 3.16531 3.18047 3.18223 3.19340 3.20299 3.21052 3.21418 3.22756 3.23836 3.25512 3.26723 3.26834 3.28919 3.29128 3.29972 3.30852 3.31812 3.32676 3.34091 3.34932 3.35607 3.36442 3.38618 3.39204 3.40261 3.41265 3.42414 3.44302 3.48126 3.53742 3.55536 3.56064 3.66765 3.68695 3.71248 3.73449 3.73693 3.76546 3.78709 3.82842 3.84027 3.86315 3.87393 3.87543 3.88139 3.89151 3.91135 3.93336 3.96230 3.97479 3.98192 4.00627 4.01218 4.01950 4.03303 4.04891 4.07822 4.08895 4.09741 4.12662 4.21847 4.23383 4.24623 4.25699 4.26884 4.27368 4.29868 4.31264 4.41399 4.44885 4.49566 4.50530 4.51459 4.52907 4.53590 4.57861 4.60399 4.63885 4.65155 4.69453 4.70194 4.71887 4.72320 4.75186 4.75507 4.78929 4.80849 4.88612 4.92374 4.95707 4.96740 4.97278 4.99590 5.00479 5.03488 5.03770 5.05036 5.06391 5.06989 5.07381 5.09039 5.09968 5.10185 5.10650 5.11085 5.11649 5.12020 5.13721 5.14337 5.16691 5.16917 5.17634 5.18555 5.20818 5.22594 5.24399 5.25912 5.27004 5.29127 5.29417 5.30446 5.31337 5.32284 5.32408 5.33315 5.33583 5.34981 5.36686 5.38153 5.38765 5.41475 5.42177 5.43411 5.43904 5.44805 5.44892 5.45595 5.46722 5.47733 5.48789 5.50107 5.51408 5.52745 5.54136 5.55658 5.58168 5.59491 5.62553 5.63263 5.63928 5.64633 5.65780 5.68115 5.69436 5.74097 5.74606 5.76280 5.77828 6.56686 6.64650 6.80337 6.81623 6.82117 6.83277 6.83970 6.87106 6.87518 6.88391 6.88892 6.89741 6.89850 6.91064 6.92893 6.94929 6.96774 7.00407 7.02807 14.20390 14.21638 14.22288 14.22796 14.23283 14.23630 14.24365 14.24583 14.24939 14.25890 14.26585 14.27012 14.27703 14.28093 14.29078 14.29661 14.30709 14.31676 14.32853 14.33162 14.35176 14.35410 14.35895 14.36876 14.37494 14.41192 14.45200 14.50679 14.53232 14.54535 14.54854 14.55894 14.57280 14.59758 14.60582 14.70048 14.76879 14.90220 14.91085 14.91605 14.92671 14.93810 14.95109 14.95874 14.96942 49.81937 49.84012 49.85995 49.88515 49.89856 49.90948 49.92534 49.93048 49.95019 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 -0.634875 0.376571 0.277766 0.601229 0.261360 0.260978 -0.503620 0.251995 -0.720367 0.473394 0.250883 0.541116 -0.532708 0.264624 -0.771381 0.362794 -0.604699 0.352872 -0.700176 0.282855 0.437239 -0.701379 0.437681 0.281925 -0.646532 0.252841 0.401178 0.446437 1.00000 2.5165 1.2954 0.4013 2.8587 8.4802 -35.1963 -38.5223 2.0504 -0.9120 2.1556 30.2263 -13.4501 -16.7762 2.0504 -0.9120 2.1556 112.7350 50.5568 -12.2017 49.2894 -44.9606 6.7463 -21.1615 -12.3711 20.5710 -13.8944 -574.0184 -531.6833 -341.9822 -326.9197 34.1464 127.4113 -10.2855 1.0853 15.0167 -288.8668 -304.7722 -122.3141 27.6169 -28.0393 16.9239 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS7 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF148 gas 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.6854164 RMSD=7.081e-09 Dipole=0.9546495,0.3319009,-0.4933627 Quadrupole=9.5558781,0.4883854,-10.0442635,16.542661,-3.9151846,-0.6578971 PG=C01 [X(H19O9)] 0 0.368170718 -1.9253343453 -0.4859071512 0 1.193330241 -1.560023122 -0.8404016852 0 0.3705048191 -1.7948360101 0.4753656848 0 0.4458764721 1.3739545957 0.5067009701 0 2.7310325088 -0.5472053442 -2.536511827 0 -3.5180859448 -2.6057143699 1.6950792891 0 3.1280854824 3.8969799628 -0.0702768295 0 2.8786822428 4.67344004 -0.5826354202 0 -0.5105983497 1.2195463669 0.8929149219 0 -0.5175637605 0.3841350871 1.4524512581 0 3.7323199739 4.2035642615 0.614371322 0 -1.2046322397 1.1276455887 0.1458761018 0 2.733555573 -0.6170767866 -1.5735620629 0 3.5883837377 -1.0023153388 -1.3426078113 0 1.8021091347 1.527832198 0.0371460724 0 2.2076836895 0.9036995462 -0.5871875064 0 -2.8892395511 -1.9693253582 1.3417561844 0 -2.8444573778 -2.0926365596 0.3741540861 0 -0.5233839212 -1.0920642941 2.1081811368 0 -0.2649871026 -1.2190482791 3.0276957877 0 -1.4240619922 -1.4956304771 1.9848242747 0 -2.1494532235 -1.804433062 -1.3242480092 0 -1.1814866617 -1.9435353646 -1.1641322149 0 -2.4002979307 -2.3330884093 -2.0893014232 0 -2.1854605289 0.8999507108 -0.9902039062 0 -3.0452125673 1.3331187842 -0.9926159783 0 -2.3155998033 -0.0425552078 -1.2375700184 0 2.2687347553 2.3895900416 -0.0063690146