Gaussian 16 GINC-CIBELES2-005 LAMSABHI Optimization basicity/ CONF171 water 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 scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6058,-5.1207,1.1627;-1.1395,-5.7031,1.7732;-1.9207,-5.7111,.4694;.1221,-2.2034,.7041;1.1157,-3.9064,.3474;-2.061,2.6617,-.7075;.9277,2.9137,.9492;.8539,3.3046,1.8254;.0076,-1.2757,1.1442;-.9312,-.915,.9253;.0145,2.7354,.6577;.7014,-.6221,.7399;.2699,-3.54,.0661;-.4129,-4.1377,.4589;1.7467,3.7611,-1.6397;2.6934,3.6023,-1.7157;-1.4215,2.0326,-.3574;-.8458,1.7876,-1.1159;-2.277,-.3267,.5928;-2.7336,-.1581,1.4242;-2.055,.5665,.2344;.5119,1.3916,-2.1669;.9857,2.2536,-2.1325;.3952,1.179,-3.098;1.6837,.33,.1615;1.5397,1.188,.6081;1.3796,.5048,-.7495;1.5595,3.6551,-.6906; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228886/Gau-20544.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228886/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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/ CONF171 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 7 7 7 7 9 9 10 11 12 13 15 15 15 17 17 18 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 28 10 12 19 17 25 14 16 23 28 18 21 22 20 21 23 24 27 26 27 0.964 0.9636 1.6984 1.0331 1.4885 0.9636 0.9629 0.9623 0.9751 1.8625 1.9073 1.0292 1.0354 1.506 1.8938 1.4853 0.9888 0.9629 1.7591 0.9732 0.9832 1.7032 1.762 0.9634 0.9877 0.9842 0.9622 1.8837 0.978 0.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 3 8 8 8 11 11 26 4 4 10 7 4 4 5 16 16 23 6 6 6 11 11 18 10 10 20 18 18 18 23 23 24 12 12 26 7 22 7 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 27 28 3 14 14 11 26 28 26 28 28 10 12 12 17 5 14 14 23 28 28 11 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 15 104.0887 105.8064 106.6211 105.9344 124.6386 130.5673 94.7969 97.1388 95.3875 108.9849 109.0349 107.8754 159.7618 107.6658 107.6958 105.0896 105.1812 104.3634 95.5453 117.1298 105.73 116.2111 93.5549 114.5341 105.7421 107.5381 103.4439 105.1537 98.8166 122.2393 90.6832 106.6018 99.4567 132.8395 106.686 105.7955 102.8981 160.8946 158.4379 160.8321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 9 1 17 17 15 9 9 9 1 17 17 15 4 10 12 14 18 21 23 4 10 12 14 18 21 23 13 19 25 13 22 19 22 13 19 25 13 22 19 22 24 1 6 19 1 12 6 24 1 6 19 1 12 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.9278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.5288 179.2903 178.3137 179.2984 171.1582 171.4472 180.7041 180.4809 179.7308 179.1194 194.708 180.1869 191.9587 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 10 10 12 12 8 26 28 8 11 28 8 11 26 4 4 12 12 4 4 10 10 7 7 7 16 16 16 28 28 28 16 23 6 6 11 11 18 18 6 6 6 11 11 11 21 21 21 18 23 24 12 27 12 26 1 1 1 1 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 25 25 25 25 13 13 13 13 13 13 13 13 11 11 11 26 26 26 28 28 28 19 19 19 19 25 25 25 25 17 17 17 22 22 22 22 22 22 28 28 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 27 27 27 26 26 27 27 4 5 4 5 5 14 5 14 17 17 17 25 25 25 15 15 15 20 21 20 21 26 27 26 27 6 18 21 18 24 27 18 24 27 7 7 10 20 10 20 10 20 23 24 27 23 24 27 23 24 27 25 25 25 7 7 22 22 -105.1455 9.1689 144.1343 -101.5513 -174.5283 -61.6284 68.0369 -179.0632 -166.192 -38.0839 57.9703 156.2712 43.1407 -54.5126 -168.2631 -50.1346 45.4009 121.8971 -127.5219 -120.0771 -9.496 -179.8187 71.2342 61.9871 -46.96 -126.5637 -16.8672 92.2296 150.1997 -82.1182 59.3937 45.0705 172.7526 -45.7356 -107.3814 -0.1366 177.2644 -71.4493 -39.9737 71.3126 59.8347 171.1209 72.0467 -44.6427 171.1743 -45.1119 -161.8013 54.0157 -159.1319 84.1787 -60.0044 -38.5531 60.5018 -176.1671 -96.2338 14.8766 96.0139 -15.7571 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 476 321 580.0353816321 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= 2.63D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 50 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00068 0.00118 0.00132 0.00284 0.00317 0.00601 0.00677 0.00757 0.00921 0.01061 0.01407 0.01453 0.01617 0.01815 0.01987 0.02009 0.02381 0.02552 0.02880 0.03057 0.03276 0.03511 0.03649 0.03789 0.04206 0.04463 0.04563 0.04629 0.04855 0.05107 0.05275 0.05381 0.05621 0.05683 0.06210 0.06393 0.06549 0.06784 0.07396 0.07454 0.07727 0.08103 0.08232 0.08501 0.08793 0.09193 0.10308 0.10665 0.11419 0.11548 0.11826 0.12832 0.13271 0.14402 0.15666 0.16148 0.18345 0.18741 0.37818 0.40710 0.42011 0.45556 0.47210 0.47983 0.48572 0.48965 0.49480 0.49948 0.51904 0.54643 0.54735 0.54792 0.54861 0.54934 0.54995 0.55119 0.55835 -7.49348951e-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 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 1.82599 1.82596 3.30604 1.93179 2.92120 1.82521 1.82459 1.82335 1.85313 3.49259 3.47862 1.93113 1.95336 2.93078 3.47621 2.85168 1.86432 1.82410 3.39924 1.85107 1.85926 3.29443 3.37923 1.82549 1.86565 1.86031 1.82319 3.48452 1.85199 1.85187 1.82738 1.92435 1.93697 1.86217 2.25775 2.21570 1.68181 1.76261 1.57305 1.90277 1.90308 1.87018 2.76888 1.93386 1.92288 1.84573 1.92385 1.83435 1.65818 2.06225 1.84943 2.03323 1.66230 1.90765 1.90494 1.93326 1.82433 1.84518 1.77312 2.18685 1.55813 1.86770 1.69875 2.27806 1.88040 1.85164 1.79700 2.80076 2.80147 2.87010 3.12931 3.19473 3.11857 3.06353 3.17054 3.00265 2.94557 3.15332 3.19340 3.14102 3.16161 3.40305 3.15885 3.41354 -1.69153 0.40548 2.55671 -1.62947 -2.86627 -0.82664 1.38589 -2.85767 -2.96806 -0.62239 0.97237 2.78135 0.72661 -1.03746 -2.74930 -0.64069 1.04364 2.25478 -2.05740 -1.98756 -0.01655 3.01268 1.10238 0.95985 -0.95044 -2.25736 -0.31573 1.64603 2.59424 -1.35612 1.03714 0.75011 3.08293 -0.80700 -2.15546 -0.19147 3.01303 -1.24912 -0.85528 1.16576 0.91554 2.93657 1.32723 -0.79559 3.01434 -0.74835 -2.87116 0.93876 -2.65171 1.50866 -0.96460 -0.75531 1.01786 3.10996 -1.69740 0.25481 1.80409 -0.16928 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 0.00020 0.00002 0.00017 -0.00003 0.00002 -0.00001 0.00009 0.00082 0.00040 -0.00015 0.00018 0.00060 -0.00179 -0.00062 -0.00008 0.00002 -0.00045 0.00000 -0.00009 0.00072 0.00071 0.00000 -0.00002 0.00004 -0.00002 -0.00046 -0.00002 0.00010 -0.00005 0.00005 0.00393 -0.00014 0.00143 0.00085 -0.00118 -0.00160 -0.00047 0.00030 0.00008 -0.00002 0.00301 -0.00038 0.00028 0.00020 -0.00124 -0.00015 0.00046 0.00016 -0.00003 -0.00043 0.00019 0.00036 -0.00018 0.00019 -0.00015 -0.00008 0.00054 0.00630 -0.00006 0.00006 -0.00135 -0.00589 0.00035 -0.00050 -0.00014 -0.00034 0.00100 -0.00034 -0.00039 0.00016 0.00005 0.00004 0.00012 0.00025 0.00030 -0.00003 0.00015 -0.00003 -0.00064 0.00150 -0.00018 -0.00059 -0.00237 -0.00274 -0.00478 -0.00516 -0.00349 -0.00319 -0.00355 -0.00324 0.00367 0.00460 0.00371 -0.00155 -0.00098 0.00071 -0.00238 -0.00359 -0.00493 0.00154 0.00142 0.00169 0.00157 -0.00071 -0.00049 -0.00110 -0.00088 -0.00486 -0.00473 -0.00477 -0.00166 0.00702 -0.00152 -0.00165 0.00702 -0.00152 0.00693 0.00574 -0.00041 -0.00031 -0.00030 -0.00020 0.00002 0.00013 0.00153 -0.00363 0.00008 0.00160 -0.00356 0.00015 0.00150 -0.00366 0.00005 -0.00105 -0.00053 -0.00558 -0.00103 -0.00152 0.00128 0.00113 0.00000 0.00003 0.00003 0.00001 -0.00020 0.00003 -0.00002 0.00001 -0.00011 -0.00110 -0.00117 0.00021 -0.00023 -0.00083 0.00218 0.00086 0.00007 -0.00002 0.00046 0.00004 0.00009 -0.00051 -0.00071 0.00000 0.00002 -0.00003 0.00002 0.00117 0.00002 -0.00015 0.00003 -0.00029 -0.00406 0.00014 -0.00076 -0.00154 0.00133 0.00171 0.00034 -0.00027 -0.00006 -0.00000 -0.00319 0.00027 -0.00041 -0.00016 0.00111 0.00021 -0.00047 0.00013 0.00007 0.00035 0.00003 -0.00073 0.00017 -0.00007 0.00030 0.00005 -0.00097 -0.00688 0.00026 -0.00010 0.00102 0.00683 -0.00041 0.00031 0.00028 0.00031 -0.00102 0.00045 0.00044 -0.00024 -0.00015 0.00010 -0.00035 -0.00025 -0.00020 -0.00000 -0.00020 -0.00020 0.00075 -0.00134 0.00012 0.00047 0.00245 0.00267 0.00515 0.00537 0.00371 0.00330 0.00375 0.00333 -0.00524 -0.00534 -0.00453 0.00274 0.00166 -0.00013 0.00549 0.00634 0.00781 -0.00162 -0.00139 -0.00173 -0.00151 0.00065 0.00039 0.00097 0.00072 0.00519 0.00532 0.00534 0.00247 -0.00731 0.00215 0.00240 -0.00738 0.00208 -0.00967 -0.00861 0.00046 0.00053 0.00026 0.00033 0.00003 0.00010 -0.00120 0.00477 -0.00005 -0.00170 0.00427 -0.00055 -0.00125 0.00472 -0.00009 0.00149 0.00056 0.00585 0.00056 0.00088 -0.00147 -0.00125 0.00001 -0.00000 0.00023 0.00003 -0.00003 -0.00000 -0.00000 0.00001 -0.00002 -0.00027 -0.00076 0.00006 -0.00005 -0.00023 0.00038 0.00023 -0.00001 -0.00001 0.00001 0.00005 0.00001 0.00021 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00072 0.00000 -0.00005 -0.00002 -0.00024 -0.00014 -0.00001 0.00067 -0.00069 0.00016 0.00011 -0.00013 0.00002 0.00002 -0.00002 -0.00018 -0.00011 -0.00013 0.00004 -0.00013 0.00006 -0.00001 0.00029 0.00003 -0.00008 0.00021 -0.00037 -0.00001 0.00012 0.00015 -0.00004 -0.00042 -0.00059 0.00019 -0.00001 -0.00033 0.00093 -0.00006 -0.00019 0.00014 -0.00003 -0.00001 0.00011 0.00006 -0.00009 -0.00011 0.00014 -0.00024 0.00000 0.00010 -0.00004 -0.00004 -0.00022 0.00011 0.00016 -0.00006 -0.00011 0.00007 -0.00007 0.00036 0.00022 0.00022 0.00011 0.00020 0.00009 -0.00158 -0.00073 -0.00082 0.00120 0.00068 0.00058 0.00312 0.00275 0.00288 -0.00008 0.00002 -0.00004 0.00006 -0.00006 -0.00010 -0.00013 -0.00016 0.00033 0.00059 0.00058 0.00082 -0.00029 0.00063 0.00075 -0.00036 0.00056 -0.00274 -0.00288 0.00005 0.00023 -0.00004 0.00013 0.00005 0.00023 0.00033 0.00115 0.00003 -0.00010 0.00072 -0.00039 0.00025 0.00107 -0.00005 0.00044 0.00004 0.00027 -0.00047 -0.00064 -0.00019 -0.00012 1.82600 1.82596 3.30627 1.93182 2.92117 1.82520 1.82459 1.82336 1.85311 3.49232 3.47786 1.93120 1.95331 2.93055 3.47660 2.85191 1.86431 1.82409 3.39925 1.85112 1.85927 3.29464 3.37923 1.82550 1.86565 1.86032 1.82319 3.48523 1.85200 1.85181 1.82736 1.92411 1.93683 1.86216 2.25842 2.21502 1.68197 1.76272 1.57292 1.90279 1.90311 1.87015 2.76870 1.93375 1.92275 1.84578 1.92372 1.83440 1.65816 2.06254 1.84947 2.03315 1.66251 1.90728 1.90493 1.93337 1.82448 1.84515 1.77270 2.18626 1.55832 1.86769 1.69842 2.27899 1.88035 1.85145 1.79714 2.80073 2.80146 2.87021 3.12937 3.19464 3.11846 3.06367 3.17030 3.00266 2.94567 3.15328 3.19336 3.14080 3.16172 3.40321 3.15879 3.41342 -1.69146 0.40541 2.55707 -1.62925 -2.86605 -0.82653 1.38609 -2.85758 -2.96963 -0.62312 0.97155 2.78254 0.72729 -1.03688 -2.74618 -0.63795 1.04652 2.25470 -2.05737 -1.98760 -0.01648 3.01261 1.10228 0.95972 -0.95060 -2.25703 -0.31514 1.64660 2.59506 -1.35641 1.03777 0.75085 3.08257 -0.80644 -2.15820 -0.19434 3.01308 -1.24889 -0.85532 1.16590 0.91559 2.93680 1.32755 -0.79444 3.01437 -0.74845 -2.87044 0.93837 -2.65147 1.50973 -0.96465 -0.75486 1.01789 3.11023 -1.69786 0.25417 1.80390 -0.16939 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.001030 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.739611e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 7 7 7 7 9 9 10 11 12 13 15 15 15 17 17 18 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 28 10 12 19 17 25 14 16 23 28 18 21 22 20 21 23 24 27 26 27 0.9663 0.9663 1.7495 1.0223 1.5458 0.9659 0.9655 0.9649 0.9806 1.8482 1.8408 1.0219 1.0337 1.5509 1.8395 1.509 0.9866 0.9653 1.7988 0.9795 0.9839 1.7433 1.7882 0.966 0.9873 0.9844 0.9648 1.8439 0.98 0.98 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 3 8 8 8 11 11 26 4 4 10 7 4 4 5 16 16 23 6 6 6 11 11 18 10 10 20 18 18 18 23 23 24 12 12 26 7 22 7 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 27 28 3 14 14 11 26 28 26 28 28 10 12 12 17 5 14 14 23 28 28 11 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 15 104.701 110.257 110.9802 106.6943 129.3595 126.9504 96.3607 100.9901 90.1294 109.0206 109.0387 107.1531 158.645 110.8023 110.1728 105.7527 110.2285 105.1002 95.0064 118.1585 105.9647 116.4955 95.2427 109.3002 109.1448 110.7675 104.5265 105.7212 101.5924 125.2974 89.2742 107.0111 97.3312 130.523 107.739 106.0912 102.9607 160.4719 160.5124 164.4444 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 9 9 9 1 17 17 15 9 9 9 1 17 17 4 10 12 14 18 21 23 4 10 12 14 18 21 13 19 25 13 22 19 22 13 19 25 13 22 19 24 1 6 19 1 12 6 24 1 6 19 1 12 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.2963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 183.0443 178.6809 175.5272 181.6585 172.0394 168.7686 180.6718 182.9683 179.9675 181.1469 194.9802 180.9886 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 2 3 3 10 10 12 12 8 26 28 8 11 28 8 11 26 4 4 12 12 4 4 10 10 7 7 7 16 16 16 28 28 28 16 23 6 6 11 11 18 18 6 6 6 11 11 11 21 21 21 18 23 24 12 27 12 1 1 1 1 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 25 25 25 13 13 13 13 13 13 13 13 11 11 11 26 26 26 28 28 28 19 19 19 19 25 25 25 25 17 17 17 22 22 22 22 22 22 28 28 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 27 27 27 26 26 27 4 5 4 5 5 14 5 14 17 17 17 25 25 25 15 15 15 20 21 20 21 26 27 26 27 6 18 21 18 24 27 18 24 27 7 7 10 20 10 20 10 20 23 24 27 23 24 27 23 24 27 25 25 25 7 7 22 -96.9176 23.2323 146.4886 -93.3615 -164.225 -47.3628 79.4056 -163.7322 -170.0571 -35.6604 55.7127 159.3596 41.6318 -59.442 -157.5232 -36.7091 59.7963 129.1893 -117.8801 -113.8786 -0.948 172.6137 63.1617 54.9955 -54.4564 -129.3374 -18.0902 94.3103 148.6391 -77.7002 59.4236 42.978 176.6386 -46.2375 -123.4986 -10.9703 172.6338 -71.5692 -49.0037 66.7933 52.4563 168.2533 76.0447 -45.5837 172.709 -42.8771 -164.5055 53.7872 -151.932 86.4397 -55.2676 -43.276 58.3189 178.1876 -97.2536 14.5997 103.3668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0240400878 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6058,-5.1206,1.1627;-1.1395,-5.7031,1.7732;-1.9207,-5.7111,.4694;.1221,-2.2034,.7041;1.1157,-3.9064,.3474;-2.061,2.6617,-.7075;.9277,2.9137,.9492;.8539,3.3046,1.8254;.0076,-1.2757,1.1442;-.9311,-.915,.9253;.0145,2.7354,.6577;.7014,-.6221,.7399;.2699,-3.54,.0661;-.4129,-4.1377,.4589;1.7467,3.7611,-1.6397;2.6933,3.6023,-1.7157;-1.4215,2.0326,-.3574;-.8458,1.7876,-1.1159;-2.277,-.3267,.5928;-2.7336,-.1581,1.4242;-2.055,.5665,.2344;.5119,1.3916,-2.1669;.9857,2.2536,-2.1325;.3952,1.179,-3.098;1.6837,.33,.1615;1.5397,1.188,.6081;1.3796,.5048,-.7495;1.5595,3.6551,-.6906; 0.000000 0.964042 0.000000 0.963622 1.519938 0.000000 3.421498 3.870809 4.066060 0.000000 3.089562 3.216658 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10.620911 6.794974 7.945157 4.950234 3.270017 4.001389 6.259966 6.365325 3.682481 5.276692 7.749859 8.618886 0.962914 0.000000 7.315321 8.028743 7.803768 4.631756 6.496608 0.962918 2.828854 3.399951 3.904124 3.251792 1.893806 3.571952 5.839090 6.305290 3.830065 4.608782 0.000000 7.313959 8.033969 7.739530 4.491922 6.197643 1.551551 2.945861 3.720362 3.901342 3.387918 2.187273 3.412511 5.570129 6.146325 3.300001 4.022246 0.983235 0.000000 4.874160 5.620800 5.397657 3.047983 4.938080 3.266145 4.571367 4.950554 2.534550 1.505988 3.825146 2.996668 4.133996 4.244601 6.154990 6.743145 2.683466 3.072156 0.000000 5.095828 5.780185 5.692905 3.585650 5.479587 3.598238 4.802756 5.002090 2.973441 2.017542 4.063453 3.533096 4.722612 4.706872 6.694755 7.310962 3.113601 3.714993 0.963373 0.000000 5.779914 6.520311 6.283502 3.554247 5.483845 2.297143 3.862218 4.299975 2.911298 1.983738 3.027559 3.044055 4.722003 4.987635 5.307541 5.963640 1.703204 2.185485 0.987705 1.549557 0.000000 7.614497 8.281726 7.957192 4.617175 5.895373 3.219076 3.492784 4.440098 4.281633 4.118809 3.167273 3.541317 5.419072 6.190630 2.723411 3.138366 2.724551 1.762047 4.283248 5.082337 3.610478 0.000000 8.482581 9.114880 8.868741 5.353202 6.641758 3.388111 3.152159 4.097178 4.914262 4.802577 2.993471 4.074557 6.238026 7.037115 1.759113 2.215590 2.999087 2.145950 4.972957 5.683227 4.206426 0.984214 0.000000 7.864022 8.570132 8.097121 5.096129 6.184731 3.734433 4.435401 5.382230 4.916508 4.725584 4.083279 4.250612 5.683002 6.447636 3.258911 3.614521 3.397109 2.416518 4.798925 5.659246 4.181304 0.962208 1.560667 0.000000 6.444623 6.853264 7.041478 3.025060 4.278370 4.496066 2.804887 3.507925 2.520656 2.995170 2.969626 1.485311 4.121308 4.944190 3.875635 3.905206 3.579191 3.186690 4.037900 4.620079 3.746876 2.814517 3.074091 3.606273 0.000000 7.071125 7.484874 7.719587 3.676967 5.118663 4.107008 1.862465 2.536152 2.950393 3.260092 2.173305 1.999179 4.925490 5.674353 3.422939 3.543966 3.227135 3.003766 4.106300 4.553967 3.667093 2.966257 2.992298 3.878860 0.977965 0.000000 6.649440 7.158814 7.142553 3.320893 4.553221 4.060943 2.981975 3.839914 2.939191 3.187528 2.969723 1.987047 4.272888 5.121196 3.395658 3.500512 3.214661 2.594679 3.982927 4.699171 3.573224 1.883719 2.264134 2.634215 0.976152 1.528226 0.000000 9.511406 10.046427 10.058984 6.191306 7.645269 3.754299 1.907282 2.636441 5.485227 5.449744 2.247378 4.591000 7.348812 8.120293 0.973169 1.529439 3.410224 3.074669 5.676259 6.119025 4.843438 2.898256 2.091026 3.644462 3.434740 2.788110 3.155902 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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3.90325 3.90800 3.92069 3.92692 3.94823 3.94973 3.97407 4.95832 4.97428 4.97832 4.98460 5.00120 5.01636 5.02553 5.07620 5.14241 5.35721 5.37146 5.38189 5.38825 5.43095 5.45512 5.47156 5.48841 5.58954 5.63397 5.64739 5.66084 5.66161 5.67699 5.68159 5.68349 5.79819 5.81383 49.84312 49.86971 49.87426 49.88640 49.90570 49.91442 49.92330 49.93533 49.97489 1-A. -3.3626 0.6876 0.6190 3.4875 10.3933 -41.1430 -46.1691 13.8505 0.0495 4.4303 36.0329 -15.5034 -20.5294 13.8505 0.0495 4.4303 -372.6287 25.6071 -8.4902 19.5147 -82.7696 12.0201 25.5263 6.8067 4.3380 11.2475 -998.7823 -432.0312 -236.1412 289.7129 193.2157 41.8924 16.1185 20.3582 41.3851 -444.0152 -439.1881 -142.2395 -27.4887 -54.7365 14.7988 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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2.750181 1.788210 4.415982 5.203512 3.723957 0.000000 8.197238 8.949922 8.557813 5.294255 6.624098 3.475143 3.191455 4.126136 4.945430 4.889005 3.061780 4.088069 6.102772 6.838214 1.798798 2.316926 3.060940 2.207780 5.093184 5.789946 4.320631 0.984434 0.000000 7.414596 8.239412 7.622796 4.999410 6.059665 3.810923 4.458970 5.410179 4.927710 4.826561 4.127314 4.248795 5.463796 6.129519 3.327396 3.743928 3.456892 2.474324 4.979883 5.831632 4.341812 0.964790 1.567053 0.000000 6.509814 7.035163 7.108341 3.039135 4.466674 4.478475 2.791151 3.545583 2.542554 2.995576 2.979458 1.509044 4.168919 4.991734 3.722816 3.802763 3.555482 3.160453 4.025160 4.603823 3.717805 2.786995 3.016046 3.556334 0.000000 7.147134 7.666796 7.790601 3.698299 5.320576 4.089080 1.848200 2.570736 2.986319 3.247205 2.186107 2.034422 4.981973 5.735326 3.282208 3.451599 3.197696 2.980498 4.044869 4.480304 3.600980 2.960503 2.968865 3.861593 0.980033 0.000000 6.559246 7.190362 7.053060 3.303275 4.663818 4.026516 2.967401 3.860946 2.963096 3.219830 2.967445 2.014274 4.247490 5.060339 3.279837 3.461070 3.175798 2.552297 4.010637 4.720200 3.573429 1.843927 2.198281 2.577346 0.979967 1.533493 0.000000 9.307204 9.951076 9.835131 6.058139 7.630202 3.821327 1.840808 2.540654 5.406235 5.387259 2.244657 4.488887 7.201596 7.949379 0.979544 1.543986 3.408976 3.081982 5.613259 6.028030 4.799568 2.892907 2.121959 3.674726 3.254069 2.611472 3.011988 0.000000 H19O9(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 318 318 318 318 318 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= 2.61D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 -1.32293710e+00 2.70526709e-01 2.43517750e-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 -0.000440319 0.001096633 0.000524426 0.000912537 -0.001247614 0.002518837 -0.001954214 -0.001344428 -0.002411790 -0.000557841 0.002709534 0.000834711 0.002875160 -0.001170830 -0.000067435 -0.002083978 0.001826558 -0.000557624 0.002280560 -0.000912975 -0.002128437 0.000285810 0.001424629 0.002716522 0.000258426 -0.000790963 0.000323470 0.002238756 -0.000809800 0.000731799 -0.003601036 -0.000877757 -0.001347367 -0.001513400 -0.001219337 0.000908298 -0.000149138 -0.000388364 -0.001612017 -0.000599886 -0.000509862 -0.000020459 -0.000910049 0.000940055 -0.001773538 0.002999207 0.000282922 -0.000931344 0.001265161 0.000073409 0.001669200 0.001676944 -0.000589023 -0.001171442 -0.001480107 -0.000947381 -0.001110995 -0.002207835 -0.000175207 0.002353350 0.000388492 0.001538906 -0.000760506 -0.000387716 -0.001390777 0.001982015 0.000865844 0.001165987 -0.000331383 -0.000347859 -0.000996634 -0.002514707 0.002145511 0.000188650 -0.000240163 0.000140502 0.002350322 0.000937025 -0.000896853 0.000611643 -0.002442271 -0.001202679 -0.000838297 0.003921826 0.003921826 0.001509817 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.763729280036 -688.763752054657 -0.000022774622 -688.763752209309 -0.000000154652 -688.763752263389 -0.000000054080 -688.763752273356 -0.000000009967 -688.763752273381 -0.000000000025 -688.763752273455 -0.000000000074 -688.763752273 7 6.863415178993e+02 -2.773631006804e+03 8.193585316935e+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) PT22803S Tue Aug 1 12:42:34 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 -0.638959 0.326043 0.328908 0.525711 0.332248 0.341425 -0.709522 0.357609 -0.745105 0.507733 0.361259 0.522500 -0.761665 0.471755 -0.668499 0.311722 -0.720002 0.406217 -0.737076 0.329616 0.441324 -0.756310 0.401493 0.364311 -0.672210 0.365496 0.346941 0.367039 1.00000 -19.17187 -19.14217 -19.13709 -19.13682 -19.13662 -19.13524 -19.13471 -19.13209 -19.12811 -1.07674 -1.03689 -1.03312 -1.02837 -1.02104 -1.02000 -1.01686 -1.01435 -1.00558 -0.57500 -0.57099 -0.55813 -0.54679 -0.54559 -0.54425 -0.54254 -0.53856 -0.53034 -0.52835 -0.44834 -0.44235 -0.42763 -0.41295 -0.40997 -0.40556 -0.39910 -0.39001 -0.37814 -0.34563 -0.33930 -0.33747 -0.33640 -0.33447 -0.33188 -0.33025 -0.32686 0.00202 0.02024 0.04261 0.05097 0.05648 0.07012 0.07748 0.09489 0.09926 0.10701 0.11790 0.12165 0.12685 0.13098 0.13784 0.14211 0.14799 0.15495 0.16268 0.16709 0.17200 0.17796 0.18297 0.19507 0.19568 0.19967 0.21031 0.21483 0.21695 0.22062 0.22512 0.23021 0.23951 0.24637 0.25566 0.26039 0.26236 0.26547 0.26914 0.27479 0.27616 0.28688 0.29372 0.29843 0.30616 0.32458 0.33328 0.34323 0.35684 0.36386 0.40525 0.40657 0.44603 0.45910 0.46798 0.48741 0.49894 0.50636 0.51403 0.52066 0.53019 0.54490 0.55517 0.56071 0.56746 0.58229 0.59575 0.60292 0.60888 0.62577 0.64214 0.65313 0.65535 0.66841 0.90338 0.90972 0.93511 0.94356 0.94528 0.95325 0.96451 0.97784 0.97996 0.98895 1.00528 1.00796 1.02119 1.02636 1.03294 1.04387 1.04565 1.06189 1.06289 1.07423 1.07961 1.08615 1.09345 1.10762 1.11492 1.12247 1.14142 1.19009 1.20163 1.21932 1.23562 1.24559 1.26503 1.27426 1.28124 1.29640 1.30133 1.30989 1.32992 1.33651 1.33854 1.35733 1.37177 1.37954 1.38888 1.41253 1.42145 1.43658 1.44208 1.44593 1.49783 1.51828 1.53487 1.56174 1.57096 1.58091 1.58687 1.60388 1.60816 1.62169 1.63722 1.64160 1.68560 1.69423 1.70838 1.72252 1.72954 1.77133 1.79720 1.83940 1.84687 1.88203 1.91523 1.96783 2.00962 2.01733 2.01915 2.02913 2.04641 2.06537 2.08358 2.12296 2.18551 2.19509 2.23354 2.26769 2.29033 2.31025 2.32542 2.35315 2.36373 2.41799 2.45479 2.51675 2.52662 2.53402 2.55782 2.56303 2.58117 2.59873 2.62663 2.66991 2.69077 2.70443 2.71937 2.73500 2.75152 2.76678 2.79553 2.81765 2.84479 2.87017 3.06630 3.07743 3.09110 3.09640 3.09984 3.11329 3.12158 3.12867 3.13726 3.14731 3.14924 3.15718 3.16856 3.17685 3.18807 3.21163 3.27499 3.28538 3.28865 3.29639 3.30649 3.30739 3.30878 3.31800 3.33079 3.40541 3.49424 3.65562 3.66643 3.68769 3.70016 3.70764 3.71331 3.72072 3.74495 3.85176 3.86383 3.87797 3.89718 3.89831 3.91789 3.92307 3.93329 3.94352 3.97113 4.95769 4.96366 4.97695 4.98162 4.99885 5.01413 5.02011 5.06523 5.12615 5.35986 5.36219 5.37641 5.38147 5.42181 5.44818 5.46096 5.48186 5.58902 5.62234 5.64016 5.65128 5.65277 5.66557 5.67696 5.68217 5.74800 5.76694 49.83866 49.86267 49.86781 49.88533 49.90079 49.91420 49.91979 49.92454 49.97665 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 -0.645646 0.327034 0.329413 0.518676 0.335953 0.343819 -0.717516 0.365985 -0.704790 0.496416 0.359380 0.524891 -0.760419 0.458638 -0.694207 0.313318 -0.706497 0.395485 -0.738854 0.331984 0.436037 -0.744966 0.391870 0.369198 -0.683387 0.362262 0.352499 0.383423 1.00000 -1.48691313e+00 5.20310708e-01 7.90478829e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7794 1.3225 0.2009 4.0091 9.7764 -39.4185 -46.0405 12.8490 1.2082 5.4550 35.0039 -14.1910 -20.8129 12.8490 1.2082 5.4550 -368.9813 26.9974 -22.1707 23.3770 -61.7604 19.6963 13.2472 6.6337 4.7782 6.6955 -848.0668 -444.1079 -291.5742 212.7666 272.0248 34.1060 15.4996 30.3825 44.4812 -441.6343 -415.3150 -124.0955 2.4752 -60.5870 33.2689 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7637523 2.581E-9 8.943E-6 -16.0915504,28.0442599,-11.9527096,2.4240609,-3.5921114,-3.0997078 C01 [X(H19O9)] -0.8026295 -1.2213547 0.5932629 -0.000006997 0.000000636 -0.000004855 0.000000252 -0.000001474 0.000008846 -0.000001077 -0.000005624 0.000019014 0.000008089 -0.000013825 0.000007039 0.000001171 0.000014136 0.000011762 -0.000002516 -0.000006351 -0.000014037 -0.000000829 -0.000001000 -0.000002072 -0.000012533 0.000012917 -0.000009512 -0.000005447 0.000008038 0.000003754 -0.000009128 0.000014459 -0.000000322 -0.000000924 -0.000005506 -0.000008086 -0.000002084 0.000004809 -0.000005799 -0.000006157 -0.000019510 0.000016384 0.000015201 0.000019400 0.000006348 -0.000009919 0.000000245 -0.000004651 0.000001235 -0.000003081 -0.000001334 -0.000004953 0.000010930 -0.000006953 0.000010470 0.000002513 -0.000014147 -0.000007704 -0.000011551 -0.000002653 -0.000007283 0.000006956 -0.000006237 0.000003815 -0.000001469 -0.000004364 0.000020914 -0.000012844 -0.000006181 -0.000005591 -0.000002085 -0.000001343 -0.000000558 -0.000005252 -0.000001002 0.000004864 0.000013431 -0.000000586 -0.000006635 0.000006638 0.000005226 0.000004153 -0.000015426 0.000012095 0.000020170 -0.000010112 0.000003667 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7572,-5.0223,.7644;-1.5599,-5.6378,1.4826;-2.0275,-5.5847,.0267;.2985,-2.1529,.8557;1.2193,-3.9766,.3982;-2.1604,2.4839,-.7809;.7766,3.0117,.84;.6894,3.5334,1.647;.2044,-1.253,1.3314;-.7529,-.9141,1.2166;-.1322,2.7736,.5589;.8279,-.5648,.8775;.4239,-3.5057,.1182;-.3325,-4.0933,.3544;1.7451,3.6542,-1.7039;2.7069,3.577,-1.7292;-1.4684,1.9366,-.3886;-.8893,1.6575,-1.1334;-2.1639,-.3178,.9741;-2.5743,-.0584,1.8092;-1.9964,.5237,.4856;.5027,1.2479,-2.1785;.9832,2.1064,-2.2133;.4426,.9212,-3.0843;1.7103,.4589,.2061;1.5107,1.332,.6038;1.3714,.5514,-.7088;1.5063,3.56,-.7586; Gaussian 16 GINC-CIBELES2-005 LAMSABHI Optimization basicity/ CONF171 water EM64L-G16RevC.01 78 C1[X(H19O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7572,-5.0223,.7644;-1.5599,-5.6378,1.4826;-2.0275,-5.5847,.0267;.2985,-2.1529,.8557;1.2193,-3.9766,.3982;-2.1604,2.4839,-.7809;.7766,3.0117,.84;.6894,3.5334,1.647;.2044,-1.253,1.3314;-.7529,-.9141,1.2166;-.1322,2.7736,.5589;.8279,-.5648,.8775;.4239,-3.5057,.1182;-.3325,-4.0933,.3544;1.7451,3.6542,-1.7039;2.7069,3.577,-1.7292;-1.4684,1.9366,-.3886;-.8893,1.6575,-1.1334;-2.1639,-.3178,.9741;-2.5743,-.0584,1.8092;-1.9964,.5237,.4856;.5027,1.2479,-2.1785;.9832,2.1064,-2.2133;.4426,.9212,-3.0843;1.7103,.4589,.2061;1.5107,1.332,.6038;1.3714,.5514,-.7088;1.5063,3.56,-.7586; Optimization basicity/ CONF171 water 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/water/CONF171/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 4 4 5 6 7 7 7 7 9 9 10 11 12 13 15 15 15 17 17 18 19 19 22 22 22 25 25 2 3 14 9 13 13 17 8 11 26 28 10 12 19 17 25 14 16 23 28 18 21 22 20 21 23 24 27 26 27 0.9663 0.9663 1.7495 1.0223 1.5458 0.9659 0.9655 0.9649 0.9806 1.8482 1.8408 1.0219 1.0337 1.5509 1.8395 1.509 0.9866 0.9653 1.7988 0.9795 0.9839 1.7433 1.7882 0.966 0.9873 0.9844 0.9648 1.8439 0.98 0.98 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 3 8 8 8 11 11 26 4 4 10 7 4 4 5 16 16 23 6 6 6 11 11 18 10 10 20 18 18 18 23 23 24 12 12 26 7 22 7 1 1 1 7 7 7 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 26 27 28 3 14 14 11 26 28 26 28 28 10 12 12 17 5 14 14 23 28 28 11 18 21 18 21 21 20 21 21 23 24 27 24 27 27 26 27 27 25 25 15 104.701 110.257 110.9802 106.6943 129.3595 126.9504 96.3607 100.9901 90.1294 109.0206 109.0387 107.1531 158.645 110.8023 110.1728 105.7527 110.2285 105.1002 95.0064 118.1585 105.9647 116.4955 95.2427 109.3002 109.1448 110.7675 104.5265 105.7212 101.5924 125.2974 89.2742 107.0111 97.3312 130.523 107.739 106.0912 102.9607 160.4719 160.5124 164.4444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 9 9 9 1 17 17 15 9 9 9 1 17 17 15 4 10 12 14 18 21 23 4 10 12 14 18 21 23 13 19 25 13 22 19 22 13 19 25 13 22 19 22 24 1 6 19 1 12 6 24 1 6 19 1 12 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.2963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.0443 178.6809 175.5272 181.6585 172.0394 168.7686 180.6718 182.9683 179.9675 181.1469 194.9802 180.9886 195.5813 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 10 10 12 12 8 26 28 8 11 28 8 11 26 4 4 12 12 4 4 10 10 7 7 7 16 16 16 28 28 28 16 23 6 6 11 11 18 18 6 6 6 11 11 11 21 21 21 18 23 24 12 27 12 26 1 1 1 1 9 9 9 9 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 22 22 22 25 25 25 25 13 13 13 13 13 13 13 13 11 11 11 26 26 26 28 28 28 19 19 19 19 25 25 25 25 17 17 17 22 22 22 22 22 22 28 28 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 27 27 27 26 26 27 27 4 5 4 5 5 14 5 14 17 17 17 25 25 25 15 15 15 20 21 20 21 26 27 26 27 6 18 21 18 24 27 18 24 27 7 7 10 20 10 20 10 20 23 24 27 23 24 27 23 24 27 25 25 25 7 7 22 22 -96.9176 23.2323 146.4886 -93.3615 -164.225 -47.3628 79.4056 -163.7322 -170.0571 -35.6604 55.7127 159.3596 41.6318 -59.442 -157.5232 -36.7091 59.7963 129.1893 -117.8801 -113.8786 -0.948 172.6137 63.1617 54.9955 -54.4564 -129.3374 -18.0902 94.3103 148.6391 -77.7002 59.4236 42.978 176.6386 -46.2375 -123.4986 -10.9703 172.6338 -71.5692 -49.0037 66.7933 52.4563 168.2533 76.0447 -45.5837 172.709 -42.8771 -164.5055 53.7872 -151.932 86.4397 -55.2676 -43.276 58.3189 178.1876 -97.2536 14.5997 103.3668 -9.6988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00037 0.00044 0.00046 0.00051 0.00065 0.00090 0.00115 0.00205 0.00222 0.00237 0.00289 0.00380 0.00465 0.00510 0.00551 0.00575 0.00664 0.00676 0.00693 0.00769 0.00859 0.00912 0.00983 0.01055 0.01174 0.01281 0.01300 0.01359 0.01444 0.01491 0.01560 0.01574 0.01612 0.01667 0.01742 0.01807 0.01871 0.01975 0.01985 0.02096 0.02231 0.02291 0.02851 0.03130 0.03334 0.03381 0.03551 0.04094 0.04454 0.04798 0.05268 0.05545 0.05616 0.06221 0.06606 0.07063 0.07794 0.08414 0.32615 0.34272 0.36673 0.40382 0.41667 0.42567 0.43637 0.44223 0.44368 0.45459 0.46561 0.52284 0.52454 0.52464 0.52520 0.52567 0.52569 0.52811 0.52833 Angle between quadratic step and forces= 76.64 degrees. 1 2 3 0.00089886 0.00000175 0.00000000 0.00000399 0.00000103 0.00000103 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 1.82599 1.82596 3.30604 1.93179 2.92120 1.82521 1.82459 1.82335 1.85313 3.49259 3.47862 1.93113 1.95336 2.93078 3.47621 2.85168 1.86432 1.82410 3.39924 1.85107 1.85926 3.29443 3.37923 1.82549 1.86565 1.86031 1.82319 3.48452 1.85199 1.85187 1.82738 1.92435 1.93697 1.86217 2.25775 2.21570 1.68181 1.76261 1.57305 1.90277 1.90308 1.87018 2.76888 1.93386 1.92288 1.84573 1.92385 1.83435 1.65818 2.06225 1.84943 2.03323 1.66230 1.90765 1.90494 1.93326 1.82433 1.84518 1.77312 2.18685 1.55813 1.86770 1.69875 2.27806 1.88040 1.85164 1.79700 2.80076 2.80147 2.87010 3.12931 3.19473 3.11857 3.06353 3.17054 3.00265 2.94557 3.15332 3.19340 3.14102 3.16161 3.40305 3.15885 3.41354 -1.69153 0.40548 2.55671 -1.62947 -2.86627 -0.82664 1.38589 -2.85767 -2.96806 -0.62239 0.97237 2.78135 0.72661 -1.03746 -2.74930 -0.64069 1.04364 2.25478 -2.05740 -1.98756 -0.01655 3.01268 1.10238 0.95985 -0.95044 -2.25736 -0.31573 1.64603 2.59424 -1.35612 1.03714 0.75011 3.08293 -0.80700 -2.15546 -0.19147 3.01303 -1.24912 -0.85528 1.16576 0.91554 2.93657 1.32723 -0.79559 3.01434 -0.74835 -2.87116 0.93876 -2.65171 1.50866 -0.96460 -0.75531 1.01786 3.10996 -1.69740 0.25481 1.80409 -0.16928 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00068 0.00005 -0.00014 -0.00001 0.00000 0.00000 0.00001 -0.00065 -0.00012 0.00004 -0.00006 -0.00012 -0.00018 0.00024 -0.00008 -0.00001 -0.00016 0.00002 0.00007 0.00027 -0.00040 0.00001 0.00001 0.00000 0.00000 0.00107 0.00001 -0.00010 -0.00005 -0.00022 0.00120 -0.00003 0.00172 -0.00101 0.00019 -0.00047 -0.00051 0.00015 0.00012 0.00013 0.00024 -0.00030 0.00027 0.00011 0.00022 0.00012 0.00036 0.00077 0.00002 -0.00025 -0.00012 -0.00021 -0.00026 0.00003 -0.00025 -0.00006 -0.00134 -0.00251 0.00042 0.00003 0.00038 0.00275 -0.00018 -0.00046 0.00017 0.00067 -0.00066 -0.00055 -0.00009 -0.00013 0.00002 -0.00003 -0.00038 0.00023 0.00052 -0.00006 -0.00015 -0.00021 -0.00007 -0.00039 -0.00006 0.00042 -0.00057 -0.00074 -0.00111 -0.00128 -0.00039 -0.00025 -0.00067 -0.00053 -0.00119 0.00084 0.00030 0.00043 -0.00066 -0.00013 0.01023 0.00904 0.00911 -0.00037 -0.00053 -0.00004 -0.00020 -0.00009 -0.00001 -0.00046 -0.00038 -0.00059 -0.00039 -0.00078 0.00276 -0.00132 0.00230 0.00246 -0.00162 0.00201 -0.00986 -0.00949 -0.00037 -0.00043 0.00027 0.00021 -0.00001 -0.00007 -0.00013 0.00295 0.00040 -0.00106 0.00201 -0.00053 -0.00089 0.00219 -0.00035 0.00156 0.00027 0.00248 0.00069 0.00018 -0.00115 -0.00084 0.00000 -0.00001 0.00068 0.00005 -0.00014 -0.00001 0.00000 0.00000 0.00001 -0.00065 -0.00012 0.00004 -0.00006 -0.00012 -0.00018 0.00024 -0.00008 -0.00001 -0.00016 0.00001 0.00007 0.00027 -0.00040 0.00001 0.00001 0.00000 0.00000 0.00107 0.00001 -0.00010 -0.00005 -0.00022 0.00120 -0.00003 0.00172 -0.00100 0.00019 -0.00047 -0.00051 0.00015 0.00012 0.00013 0.00024 -0.00030 0.00027 0.00011 0.00022 0.00012 0.00036 0.00077 0.00002 -0.00025 -0.00012 -0.00021 -0.00026 0.00003 -0.00025 -0.00006 -0.00134 -0.00251 0.00042 0.00003 0.00038 0.00275 -0.00018 -0.00046 0.00017 0.00067 -0.00066 -0.00056 -0.00009 -0.00013 0.00002 -0.00003 -0.00038 0.00023 0.00052 -0.00006 -0.00015 -0.00021 -0.00007 -0.00039 -0.00006 0.00042 -0.00057 -0.00074 -0.00111 -0.00128 -0.00039 -0.00025 -0.00067 -0.00053 -0.00120 0.00084 0.00030 0.00043 -0.00066 -0.00013 0.01023 0.00904 0.00911 -0.00037 -0.00053 -0.00004 -0.00020 -0.00009 -0.00001 -0.00046 -0.00038 -0.00059 -0.00039 -0.00078 0.00276 -0.00132 0.00230 0.00246 -0.00162 0.00201 -0.00986 -0.00949 -0.00037 -0.00043 0.00027 0.00021 -0.00001 -0.00007 -0.00013 0.00294 0.00040 -0.00106 0.00201 -0.00053 -0.00088 0.00219 -0.00035 0.00157 0.00027 0.00248 0.00069 0.00019 -0.00115 -0.00084 1.82600 1.82595 3.30672 1.93184 2.92105 1.82519 1.82459 1.82335 1.85314 3.49195 3.47850 1.93118 1.95330 2.93066 3.47603 2.85192 1.86424 1.82409 3.39908 1.85108 1.85933 3.29470 3.37883 1.82550 1.86566 1.86031 1.82319 3.48559 1.85201 1.85177 1.82733 1.92412 1.93817 1.86213 2.25947 2.21470 1.68200 1.76214 1.57254 1.90292 1.90320 1.87030 2.76912 1.93357 1.92315 1.84584 1.92407 1.83447 1.65853 2.06303 1.84946 2.03298 1.66218 1.90744 1.90467 1.93329 1.82408 1.84512 1.77178 2.18434 1.55855 1.86772 1.69913 2.28081 1.88022 1.85118 1.79717 2.80143 2.80081 2.86954 3.12922 3.19459 3.11859 3.06350 3.17016 3.00289 2.94608 3.15326 3.19325 3.14082 3.16154 3.40266 3.15879 3.41395 -1.69210 0.40474 2.55559 -1.63075 -2.86666 -0.82689 1.38522 -2.85820 -2.96925 -0.62155 0.97267 2.78178 0.72595 -1.03759 -2.73907 -0.63166 1.05276 2.25441 -2.05792 -1.98760 -0.01675 3.01259 1.10237 0.95939 -0.95083 -2.25795 -0.31613 1.64525 2.59700 -1.35744 1.03944 0.75257 3.08131 -0.80499 -2.16531 -0.20095 3.01266 -1.24955 -0.85501 1.16597 0.91553 2.93650 1.32710 -0.79264 3.01475 -0.74941 -2.86915 0.93823 -2.65260 1.51084 -0.96496 -0.75374 1.01813 3.11244 -1.69670 0.25500 1.80294 -0.17012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.003992 0.000899 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.322809e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 579.1785278968 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) -0.0238398043 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.966273 0.000000 0.966257 1.530104 0.000000 3.530917 3.998956 4.227899 0.000000 3.175961 3.414624 3.642261 2.093555 0.000000 7.674188 8.452617 8.110033 5.497639 7.385808 0.000000 8.424383 8.982569 9.078722 5.186680 7.016197 3.395864 0.000000 8.942237 9.444437 9.651261 5.754354 7.631494 3.888086 0.964874 0.000000 4.286784 4.728893 5.044558 1.022260 3.052684 4.900811 4.330857 4.821211 0.000000 4.253236 4.799539 4.985507 1.664405 3.733355 4.185408 4.230027 4.695265 1.021912 0.000000 7.966098 8.581628 8.587059 4.954189 6.886032 2.447955 0.980632 1.560845 4.113825 3.797014 0.000000 5.154086 5.639495 5.837579 1.674182 3.467488 4.579734 3.576999 4.172050 1.033673 1.654043 3.488249 0.000000 2.733992 3.216132 3.215658 1.545830 0.965857 6.584929 6.566671 7.208031 2.568002 3.050815 6.319224 3.064087 0.000000 1.749482 2.272656 2.281415 2.101124 1.556778 6.920261 7.207445 7.802673 3.051277 3.320781 6.872914 3.751121 0.986556 0.000000 9.676747 10.364314 10.128459 6.508932 7.932482 4.180195 2.796835 3.515343 5.972208 5.969827 3.069133 5.030335 7.505259 8.281139 0.000000 10.004644 10.650552 10.461125 6.731500 7.987178 5.077846 3.262879 3.933310 6.241659 6.388884 3.733755 5.242064 7.667356 8.509577 0.965272 0.000000 7.059623 7.802659 7.553481 4.625343 6.542806 0.965531 2.775901 3.368907 3.991211 3.348898 1.839533 3.623876 5.784066 6.180791 3.873891 4.682068 0.000000 6.998111 7.779110 7.422314 4.459343 6.207600 1.556545 2.916070 3.706979 3.967585 3.486267 2.163943 3.454023 5.472515 5.966165 3.354464 4.119746 0.983878 0.000000 4.726705 5.378334 5.353220 3.073243 5.016390 3.305956 4.444057 4.839945 2.571128 1.550901 3.722474 3.003453 4.194233 4.241791 6.182874 6.797137 2.724428 3.157114 0.000000 5.138022 5.680279 5.832360 3.680893 5.633309 3.652867 4.646873 4.855797 3.062053 2.097834 3.943059 3.563594 4.871569 4.839704 6.691970 7.323074 3.167519 3.800291 0.966009 0.000000 5.558121 6.256917 6.125714 3.545091 5.531813 2.339524 3.742402 4.197691 2.952180 2.036684 2.922843 3.052036 4.714717 4.909466 5.347246 6.029047 1.743340 2.265457 0.987260 1.557138 0.000000 7.285829 8.066747 7.612524 4.562197 5.869317 3.251575 3.506807 4.460155 4.320099 4.216410 3.197524 3.568025 5.279925 5.970135 2.749369 3.238073 2.750181 1.788210 4.415982 5.203512 3.723957 0.000000 8.197238 8.949922 8.557813 5.294255 6.624098 3.475143 3.191455 4.126136 4.945430 4.889005 3.061780 4.088069 6.102772 6.838214 1.798798 2.316926 3.060940 2.207780 5.093184 5.789946 4.320631 0.984434 0.000000 7.414596 8.239412 7.622796 4.999410 6.059665 3.810923 4.458970 5.410179 4.927710 4.826561 4.127314 4.248795 5.463796 6.129519 3.327396 3.743928 3.456892 2.474324 4.979883 5.831632 4.341812 0.964790 1.567053 0.000000 6.509814 7.035163 7.108341 3.039135 4.466674 4.478475 2.791151 3.545583 2.542554 2.995576 2.979458 1.509044 4.168919 4.991734 3.722816 3.802763 3.555482 3.160453 4.025160 4.603823 3.717805 2.786995 3.016046 3.556334 0.000000 7.147134 7.666796 7.790601 3.698299 5.320576 4.089080 1.848200 2.570736 2.986319 3.247205 2.186107 2.034422 4.981973 5.735326 3.282208 3.451599 3.197696 2.980498 4.044869 4.480304 3.600980 2.960503 2.968865 3.861593 0.980033 0.000000 6.559246 7.190362 7.053060 3.303275 4.663818 4.026516 2.967401 3.860946 2.963096 3.219830 2.967445 2.014274 4.247490 5.060339 3.279837 3.461070 3.175798 2.552297 4.010637 4.720200 3.573429 1.843927 2.198281 2.577346 0.979967 1.533493 0.000000 9.307204 9.951076 9.835131 6.058139 7.630202 3.821327 1.840808 2.540654 5.406235 5.387259 2.244657 4.488887 7.201596 7.949379 0.979544 1.543986 3.408976 3.081982 5.613259 6.028030 4.799568 2.892907 2.121959 3.674726 3.254069 2.611472 3.011988 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:-5.3633,.1528,-.5115;-6.0479,.0538,.1632;-5.8017,-.0776,-1.3412;-2.15,-.6522,.7105;-3.5264,-2.2194,.5301;1.9299,2.3701,-1.3976;2.8359,.6178,1.3665;3.1278,1.1706,2.1015;-1.4317,-.0956,1.1788;-1.3366,.7998,.6956;2.4371,1.2193,.7026;-.5232,-.5824,1.1001;-3.2289,-1.4836,-.0204;-4.0299,-.9317,-.1854;4.247,-.9767,-.4469;4.4298,-1.8438,-.064;1.5093,1.7415,-.7975;1.5597,.8661,-1.2437;-1.0894,2.1235,-.0739;-1.1343,2.8808,.5241;-.1478,2.0683,-.3654;1.7643,-.8694,-1.623;2.7043,-1.0176,-1.3709;1.6389,-1.2686,-2.4924;.8154,-1.2661,.9673;1.4981,-.6566,1.3178;1.0141,-1.2903,.008;3.89,-.4417,.2919; 1.2535224 0.3322901 0.3112046 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= 2.61D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.763752273451 -688.763752273 1 6.863415233618e+02 -2.773631009502e+03 8.193585289284e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 8590 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818899. 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= 3.68D+01 1.46D+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= 1.09D+00 1.40D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 9.75D-03 1.02D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.53D-05 3.90D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.37D-08 1.74D-05. 47 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.76D-11 4.79D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 2.96D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 471 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.536 -1.639 95.071 1.636 0.407 90.520 90.223 -1.193 88.974 1.374 0.926 86.367 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3851.100S Tue Aug 1 12:50:37 2023 -19.17187 -19.14217 -19.13709 -19.13682 -19.13662 -19.13524 -19.13471 -19.13209 -19.12811 -1.07674 -1.03689 -1.03312 -1.02837 -1.02104 -1.02000 -1.01686 -1.01435 -1.00558 -0.57500 -0.57099 -0.55813 -0.54679 -0.54559 -0.54425 -0.54254 -0.53856 -0.53034 -0.52835 -0.44834 -0.44235 -0.42763 -0.41295 -0.40997 -0.40556 -0.39910 -0.39001 -0.37814 -0.34563 -0.33930 -0.33747 -0.33640 -0.33447 -0.33188 -0.33025 -0.32686 0.00202 0.02024 0.04261 0.05097 0.05648 0.07012 0.07748 0.09489 0.09926 0.10701 0.11790 0.12165 0.12685 0.13098 0.13784 0.14211 0.14799 0.15495 0.16268 0.16709 0.17200 0.17796 0.18297 0.19507 0.19568 0.19967 0.21031 0.21483 0.21695 0.22062 0.22512 0.23021 0.23951 0.24637 0.25566 0.26039 0.26236 0.26547 0.26914 0.27479 0.27616 0.28688 0.29372 0.29843 0.30616 0.32458 0.33328 0.34323 0.35684 0.36386 0.40525 0.40657 0.44603 0.45910 0.46798 0.48741 0.49894 0.50636 0.51403 0.52066 0.53019 0.54490 0.55517 0.56071 0.56746 0.58229 0.59575 0.60292 0.60888 0.62577 0.64214 0.65313 0.65535 0.66841 0.90338 0.90972 0.93511 0.94356 0.94528 0.95325 0.96451 0.97784 0.97996 0.98895 1.00528 1.00796 1.02119 1.02636 1.03294 1.04387 1.04565 1.06189 1.06289 1.07423 1.07961 1.08615 1.09345 1.10762 1.11492 1.12247 1.14142 1.19009 1.20163 1.21932 1.23562 1.24559 1.26503 1.27426 1.28124 1.29640 1.30133 1.30989 1.32992 1.33651 1.33854 1.35733 1.37177 1.37954 1.38888 1.41253 1.42145 1.43658 1.44208 1.44593 1.49783 1.51828 1.53487 1.56174 1.57096 1.58091 1.58687 1.60388 1.60816 1.62169 1.63722 1.64160 1.68560 1.69423 1.70838 1.72252 1.72954 1.77133 1.79720 1.83940 1.84687 1.88203 1.91523 1.96783 2.00962 2.01733 2.01915 2.02913 2.04641 2.06537 2.08358 2.12296 2.18551 2.19509 2.23354 2.26769 2.29033 2.31025 2.32542 2.35315 2.36373 2.41799 2.45479 2.51675 2.52662 2.53402 2.55782 2.56303 2.58117 2.59873 2.62663 2.66991 2.69077 2.70443 2.71937 2.73500 2.75152 2.76678 2.79553 2.81765 2.84479 2.87017 3.06630 3.07743 3.09110 3.09640 3.09984 3.11329 3.12158 3.12867 3.13726 3.14731 3.14924 3.15718 3.16856 3.17685 3.18807 3.21163 3.27499 3.28538 3.28865 3.29639 3.30649 3.30739 3.30878 3.31800 3.33079 3.40541 3.49424 3.65562 3.66643 3.68769 3.70016 3.70764 3.71331 3.72072 3.74495 3.85176 3.86383 3.87797 3.89718 3.89831 3.91789 3.92307 3.93329 3.94352 3.97113 4.95769 4.96366 4.97695 4.98162 4.99885 5.01413 5.02011 5.06523 5.12614 5.35986 5.36219 5.37641 5.38147 5.42181 5.44818 5.46096 5.48186 5.58902 5.62234 5.64016 5.65128 5.65277 5.66557 5.67696 5.68217 5.74800 5.76694 49.83866 49.86267 49.86781 49.88533 49.90079 49.91420 49.91979 49.92454 49.97665 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 -0.645646 0.327034 0.329413 0.518676 0.335953 0.343819 -0.717516 0.365985 -0.704790 0.496417 0.359380 0.524892 -0.760419 0.458638 -0.694207 0.313318 -0.706498 0.395485 -0.738854 0.331984 0.436037 -0.744966 0.391870 0.369197 -0.683387 0.362262 0.352499 0.383423 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 0.010801 0.007849 0.835194 0.034172 0.002535 0.032807 0.029167 0.016101 0.031374 1.00000 -1.48691350e+00 5.20310694e-01 7.90478325e-02 9.85355311e+01 -1.63871643e+00 9.50711559e+01 1.63571624e+00 4.06957530e-01 9.05197949e+01 -9.6269 0.0012 0.0013 0.0015 3.1061 10.9809 20.2284 26.9044 28.8025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.9177 24.5466 28.3310 42.5587 47.2961 63.4843 75.6567 88.3151 104.4205 108.9671 126.2383 160.9497 168.0438 197.4865 200.2992 205.2892 219.3473 220.8535 234.9487 241.0727 267.3551 269.0882 275.6070 291.2578 297.9925 309.3510 325.5633 336.3980 348.5010 352.7263 369.5743 415.8916 445.0543 452.1065 501.3020 521.1223 546.8841 637.8420 659.1508 710.1631 719.9259 735.4515 778.8233 784.8391 830.2395 901.3181 948.7099 1005.3266 1326.6104 1589.5863 1593.9682 1595.6373 1614.2490 1620.1776 1621.0218 1627.2786 1664.4771 1725.4685 1747.7070 2450.1180 2626.5643 2786.9761 3346.9588 3372.1674 3390.7223 3434.1973 3487.0315 3505.9355 3528.1512 3544.5091 3776.5847 3820.2437 3820.3351 3826.6368 3826.9471 3836.4252 3836.6375 3853.8202 5.7144 4.9643 4.7606 5.1871 5.2439 6.0034 6.4309 5.3398 5.9071 6.3922 1.0658 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7637523 1.768E-9 8.94E-6 0.2310329 0.2545918 -688.5091604 -688.5082163 -688.5865632 -16.09155,28.0442623,-11.9527122,2.4240617,-3.5921108,-3.0997083 C01 [X(H19O9)] -0.8026296 -1.2213551 0.593263 -1.0248867 -0.129299 0.0767988 -0.1101784 -0.6724748 0.0312714 0.0804564 0.0414553 -0.7542469 0.4331882 -0.0150433 -0.0127842 -0.0036514 0.3073801 0.0465368 -0.0216105 0.0033908 0.4022529 0.4363027 -0.0152694 -0.0138027 -0.034764 0.3100395 -0.0403916 -0.0046753 -0.0007966 0.3956785 0.3493544 -0.1350454 -0.0366921 -0.1226428 1.4709147 0.4210102 -0.0373426 0.4682237 0.5783164 0.3894297 -0.0052877 -0.0154216 0.0425765 0.3253377 0.0376273 -0.0393053 0.039164 0.4147383 0.3933027 0.0162884 0.0001231 0.0180402 0.3998286 0.0213196 -0.0485004 0.0551228 0.3211288 -0.9304797 -0.0857121 -0.0988154 -0.0621895 -1.0344011 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-0.000000573 -0.000006639 0.000006642 0.000005230 0.000004146 -0.000015424 0.000012085 0.000020164 -0.000010115 0.000003681 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7572,-5.0223,.7644;-1.5599,-5.6378,1.4826;-2.0275,-5.5847,.0267;.2985,-2.1529,.8557;1.2193,-3.9766,.3982;-2.1604,2.4839,-.7809;.7766,3.0117,.84;.6894,3.5334,1.647;.2044,-1.253,1.3314;-.7529,-.9141,1.2166;-.1322,2.7736,.5589;.8279,-.5648,.8775;.4239,-3.5057,.1182;-.3325,-4.0933,.3544;1.7451,3.6542,-1.7039;2.7069,3.577,-1.7292;-1.4684,1.9366,-.3886;-.8893,1.6575,-1.1334;-2.1639,-.3178,.9741;-2.5743,-.0584,1.8092;-1.9964,.5237,.4856;.5027,1.2479,-2.1785;.9832,2.1064,-2.2133;.4426,.9212,-3.0843;1.7103,.4589,.2061;1.5107,1.332,.6038;1.3714,.5514,-.7088;1.5063,3.56,-.7586; 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 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7572,-5.0223,.7644;-1.5599,-5.6378,1.4826;-2.0275,-5.5847,.0267;.2985,-2.1529,.8557;1.2193,-3.9766,.3982;-2.1604,2.4839,-.7809;.7766,3.0117,.84;.6894,3.5334,1.647;.2044,-1.253,1.3314;-.7529,-.9141,1.2166;-.1322,2.7736,.5589;.8279,-.5648,.8775;.4239,-3.5057,.1182;-.3325,-4.0933,.3544;1.7451,3.6542,-1.7039;2.7069,3.577,-1.7292;-1.4684,1.9366,-.3886;-.8893,1.6575,-1.1334;-2.1639,-.3178,.9741;-2.5743,-.0584,1.8092;-1.9964,.5237,.4856;.5027,1.2479,-2.1785;.9832,2.1064,-2.2133;.4426,.9212,-3.0843;1.7103,.4589,.2061;1.5107,1.332,.6038;1.3714,.5514,-.7088;1.5063,3.56,-.7586; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF171 water 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 45 579.1785278968 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) -0.0238398043 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966273 0.000000 0.966257 1.530104 0.000000 3.530917 3.998956 4.227899 0.000000 3.175961 3.414624 3.642261 2.093555 0.000000 7.674188 8.452617 8.110033 5.497639 7.385808 0.000000 8.424383 8.982569 9.078722 5.186680 7.016197 3.395864 0.000000 8.942237 9.444437 9.651261 5.754354 7.631494 3.888086 0.964874 0.000000 4.286784 4.728893 5.044558 1.022260 3.052684 4.900811 4.330857 4.821211 0.000000 4.253236 4.799539 4.985507 1.664405 3.733355 4.185408 4.230027 4.695265 1.021912 0.000000 7.966098 8.581628 8.587059 4.954189 6.886032 2.447955 0.980632 1.560845 4.113825 3.797014 0.000000 5.154086 5.639495 5.837579 1.674182 3.467488 4.579734 3.576999 4.172050 1.033673 1.654043 3.488249 0.000000 2.733992 3.216132 3.215658 1.545830 0.965857 6.584929 6.566671 7.208031 2.568002 3.050815 6.319224 3.064087 0.000000 1.749482 2.272656 2.281415 2.101124 1.556778 6.920261 7.207445 7.802673 3.051277 3.320781 6.872914 3.751121 0.986556 0.000000 9.676747 10.364314 10.128459 6.508932 7.932482 4.180195 2.796835 3.515343 5.972208 5.969827 3.069133 5.030335 7.505259 8.281139 0.000000 10.004644 10.650552 10.461125 6.731500 7.987178 5.077846 3.262879 3.933310 6.241659 6.388884 3.733755 5.242064 7.667356 8.509577 0.965272 0.000000 7.059623 7.802659 7.553481 4.625343 6.542806 0.965531 2.775901 3.368907 3.991211 3.348898 1.839533 3.623876 5.784066 6.180791 3.873891 4.682068 0.000000 6.998111 7.779110 7.422314 4.459343 6.207600 1.556545 2.916070 3.706979 3.967585 3.486267 2.163943 3.454023 5.472515 5.966165 3.354464 4.119746 0.983878 0.000000 4.726705 5.378334 5.353220 3.073243 5.016390 3.305956 4.444057 4.839945 2.571128 1.550901 3.722474 3.003453 4.194233 4.241791 6.182874 6.797137 2.724428 3.157114 0.000000 5.138022 5.680279 5.832360 3.680893 5.633309 3.652867 4.646873 4.855797 3.062053 2.097834 3.943059 3.563594 4.871569 4.839704 6.691970 7.323074 3.167519 3.800291 0.966009 0.000000 5.558121 6.256917 6.125714 3.545091 5.531813 2.339524 3.742402 4.197691 2.952180 2.036684 2.922843 3.052036 4.714717 4.909466 5.347246 6.029047 1.743340 2.265457 0.987260 1.557138 0.000000 7.285829 8.066747 7.612524 4.562197 5.869317 3.251575 3.506807 4.460155 4.320099 4.216410 3.197524 3.568025 5.279925 5.970135 2.749369 3.238073 2.750181 1.788210 4.415982 5.203512 3.723957 0.000000 8.197238 8.949922 8.557813 5.294255 6.624098 3.475143 3.191455 4.126136 4.945430 4.889005 3.061780 4.088069 6.102772 6.838214 1.798798 2.316926 3.060940 2.207780 5.093184 5.789946 4.320631 0.984434 0.000000 7.414596 8.239412 7.622796 4.999410 6.059665 3.810923 4.458970 5.410179 4.927710 4.826561 4.127314 4.248795 5.463796 6.129519 3.327396 3.743928 3.456892 2.474324 4.979883 5.831632 4.341812 0.964790 1.567053 0.000000 6.509814 7.035163 7.108341 3.039135 4.466674 4.478475 2.791151 3.545583 2.542554 2.995576 2.979458 1.509044 4.168919 4.991734 3.722816 3.802763 3.555482 3.160453 4.025160 4.603823 3.717805 2.786995 3.016046 3.556334 0.000000 7.147134 7.666796 7.790601 3.698299 5.320576 4.089080 1.848200 2.570736 2.986319 3.247205 2.186107 2.034422 4.981973 5.735326 3.282208 3.451599 3.197696 2.980498 4.044869 4.480304 3.600980 2.960503 2.968865 3.861593 0.980033 0.000000 6.559246 7.190362 7.053060 3.303275 4.663818 4.026516 2.967401 3.860946 2.963096 3.219830 2.967445 2.014274 4.247490 5.060339 3.279837 3.461070 3.175798 2.552297 4.010637 4.720200 3.573429 1.843927 2.198281 2.577346 0.979967 1.533493 0.000000 9.307204 9.951076 9.835131 6.058139 7.630202 3.821327 1.840808 2.540654 5.406235 5.387259 2.244657 4.488887 7.201596 7.949379 0.979544 1.543986 3.408976 3.081982 5.613259 6.028030 4.799568 2.892907 2.121959 3.674726 3.254069 2.611472 3.011988 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:-5.3633,.1528,-.5115;-6.0479,.0538,.1632;-5.8017,-.0776,-1.3412;-2.15,-.6522,.7105;-3.5264,-2.2194,.5301;1.9299,2.3701,-1.3976;2.8359,.6178,1.3665;3.1278,1.1706,2.1015;-1.4317,-.0956,1.1788;-1.3366,.7998,.6956;2.4371,1.2193,.7026;-.5232,-.5824,1.1001;-3.2289,-1.4836,-.0204;-4.0299,-.9317,-.1854;4.247,-.9767,-.4469;4.4298,-1.8438,-.064;1.5093,1.7415,-.7975;1.5597,.8661,-1.2437;-1.0894,2.1235,-.0739;-1.1343,2.8808,.5241;-.1478,2.0683,-.3654;1.7643,-.8694,-1.623;2.7043,-1.0176,-1.3709;1.6389,-1.2686,-2.4924;.8154,-1.2661,.9673;1.4981,-.6566,1.3178;1.0141,-1.2903,.008;3.89,-.4417,.2919; 1.2535224 0.3322901 0.3112046 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= 2.61D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.763752273451 -688.763752273 1 6.863415157936e+02 -2.773631007458e+03 8.193585344533e+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. PT76.600S Tue Aug 1 12:50:48 2023 -19.17187 -19.14217 -19.13709 -19.13681 -19.13662 -19.13524 -19.13471 -19.13209 -19.12811 -1.07674 -1.03689 -1.03312 -1.02837 -1.02104 -1.02000 -1.01686 -1.01435 -1.00558 -0.57500 -0.57099 -0.55813 -0.54679 -0.54559 -0.54424 -0.54254 -0.53856 -0.53034 -0.52835 -0.44834 -0.44235 -0.42763 -0.41295 -0.40997 -0.40556 -0.39910 -0.39001 -0.37814 -0.34563 -0.33930 -0.33747 -0.33640 -0.33447 -0.33188 -0.33025 -0.32686 0.00202 0.02024 0.04261 0.05097 0.05648 0.07012 0.07748 0.09489 0.09926 0.10701 0.11790 0.12165 0.12685 0.13099 0.13784 0.14211 0.14799 0.15495 0.16268 0.16709 0.17200 0.17796 0.18297 0.19507 0.19568 0.19967 0.21031 0.21483 0.21695 0.22062 0.22512 0.23021 0.23951 0.24637 0.25566 0.26039 0.26236 0.26547 0.26914 0.27479 0.27616 0.28688 0.29372 0.29843 0.30616 0.32458 0.33328 0.34323 0.35684 0.36386 0.40525 0.40657 0.44603 0.45910 0.46798 0.48741 0.49894 0.50636 0.51403 0.52066 0.53019 0.54490 0.55517 0.56071 0.56746 0.58229 0.59575 0.60292 0.60888 0.62577 0.64214 0.65313 0.65535 0.66841 0.90338 0.90972 0.93511 0.94356 0.94528 0.95325 0.96451 0.97784 0.97996 0.98895 1.00528 1.00796 1.02119 1.02636 1.03294 1.04387 1.04565 1.06189 1.06289 1.07423 1.07961 1.08615 1.09345 1.10762 1.11492 1.12247 1.14142 1.19009 1.20163 1.21932 1.23562 1.24559 1.26503 1.27426 1.28124 1.29640 1.30133 1.30989 1.32992 1.33651 1.33854 1.35733 1.37177 1.37954 1.38888 1.41253 1.42145 1.43658 1.44208 1.44593 1.49783 1.51828 1.53487 1.56174 1.57096 1.58091 1.58687 1.60388 1.60816 1.62169 1.63722 1.64160 1.68560 1.69423 1.70838 1.72252 1.72954 1.77133 1.79720 1.83940 1.84687 1.88203 1.91523 1.96783 2.00962 2.01733 2.01915 2.02913 2.04641 2.06537 2.08358 2.12296 2.18551 2.19509 2.23354 2.26769 2.29033 2.31025 2.32542 2.35315 2.36373 2.41799 2.45479 2.51675 2.52662 2.53402 2.55782 2.56303 2.58117 2.59873 2.62663 2.66991 2.69077 2.70443 2.71937 2.73500 2.75152 2.76678 2.79553 2.81765 2.84479 2.87017 3.06630 3.07743 3.09110 3.09640 3.09984 3.11329 3.12158 3.12867 3.13726 3.14731 3.14924 3.15718 3.16856 3.17685 3.18807 3.21163 3.27499 3.28538 3.28865 3.29639 3.30649 3.30739 3.30878 3.31800 3.33079 3.40541 3.49424 3.65562 3.66643 3.68769 3.70016 3.70764 3.71331 3.72072 3.74495 3.85176 3.86383 3.87797 3.89718 3.89831 3.91789 3.92307 3.93329 3.94352 3.97113 4.95769 4.96366 4.97695 4.98162 4.99885 5.01413 5.02011 5.06523 5.12615 5.35986 5.36219 5.37641 5.38147 5.42181 5.44818 5.46096 5.48186 5.58902 5.62234 5.64016 5.65128 5.65277 5.66557 5.67696 5.68217 5.74800 5.76694 49.83866 49.86267 49.86781 49.88533 49.90079 49.91420 49.91979 49.92455 49.97665 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 -0.645646 0.327034 0.329413 0.518676 0.335952 0.343819 -0.717516 0.365985 -0.704790 0.496416 0.359380 0.524891 -0.760418 0.458638 -0.694206 0.313318 -0.706497 0.395485 -0.738854 0.331984 0.436037 -0.744966 0.391870 0.369198 -0.683387 0.362262 0.352499 0.383423 1.00000 -3.7794 1.3225 0.2009 4.0091 9.7764 -39.4185 -46.0405 12.8490 1.2082 5.4550 35.0039 -14.1910 -20.8129 12.8490 1.2082 5.4550 -368.9812 26.9974 -22.1707 23.3770 -61.7604 19.6963 13.2472 6.6337 4.7782 6.6955 -848.0669 -444.1079 -291.5742 212.7665 272.0248 34.1059 15.4996 30.3825 44.4812 -441.6344 -415.3150 -124.0955 2.4752 -60.5870 33.2689 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-005 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF171 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7637523 RMSD=2.707e-09 Dipole=-0.8026295,-1.2213545,0.5932629 Quadrupole=-16.0915506,28.044259,-11.9527084,2.4240603,-3.5921119,-3.0997074 PG=C01 [X(H19O9)] 0 -1.7571520828 -5.0222797639 0.7644083402 0 -1.5599110953 -5.6378414484 1.4826447834 0 -2.0275487592 -5.5847352622 0.0267212492 0 0.2984888775 -2.1528915265 0.8556511074 0 1.2192829235 -3.9765873361 0.3982208848 0 -2.1603682857 2.4838917309 -0.7808991014 0 0.7766200529 3.0116796456 0.8400364742 0 0.6893779344 3.5333671524 1.6470142464 0 0.2043521691 -1.252989074 1.3313908939 0 -0.7528856112 -0.9141222426 1.2166318724 0 -0.1321751005 2.773611633 0.5588695321 0 0.8278639755 -0.5647566137 0.8774651234 0 0.4238820052 -3.5056528413 0.1181519003 0 -0.3324922646 -4.0933391406 0.3544064023 0 1.7450760696 3.6542027451 -1.7038867887 0 2.706921562 3.5769687579 -1.72915821 0 -1.4684414087 1.9365685785 -0.3885657107 0 -0.8892987221 1.6574579937 -1.1333521697 0 -2.1638564996 -0.3177750823 0.974092887 0 -2.5742885007 -0.0584192421 1.8092294187 0 -1.9964383423 0.5236854948 0.4856275068 0 0.5026618248 1.2479327483 -2.1785461076 0 0.983228756 2.1063938696 -2.2133477475 0 0.4425682051 0.9211788409 -3.0843273888 0 1.7102745546 0.4588588548 0.2060665255 0 1.5106507841 1.3320259442 0.6038027182 0 1.3713598557 0.5513991957 -0.7087600069 0 1.5062559035 3.5599520192 -0.7585890584 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 scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7572,-5.0223,.7644;-1.5599,-5.6378,1.4826;-2.0275,-5.5847,.0267;.2985,-2.1529,.8557;1.2193,-3.9766,.3982;-2.1604,2.4839,-.7809;.7766,3.0117,.84;.6894,3.5334,1.647;.2044,-1.253,1.3314;-.7529,-.9141,1.2166;-.1322,2.7736,.5589;.8279,-.5648,.8775;.4239,-3.5057,.1182;-.3325,-4.0933,.3544;1.7451,3.6542,-1.7039;2.7069,3.577,-1.7292;-1.4684,1.9366,-.3886;-.8893,1.6575,-1.1334;-2.1639,-.3178,.9741;-2.5743,-.0584,1.8092;-1.9964,.5237,.4856;.5027,1.2479,-2.1785;.9832,2.1064,-2.2133;.4426,.9212,-3.0843;1.7103,.4589,.2061;1.5107,1.332,.6038;1.3714,.5514,-.7088;1.5063,3.56,-.7586; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 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/ CONF171 water 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 45 579.1785278968 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) -0.0238398043 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966273 0.000000 0.966257 1.530104 0.000000 3.530917 3.998956 4.227899 0.000000 3.175961 3.414624 3.642261 2.093555 0.000000 7.674188 8.452617 8.110033 5.497639 7.385808 0.000000 8.424383 8.982569 9.078722 5.186680 7.016197 3.395864 0.000000 8.942237 9.444437 9.651261 5.754354 7.631494 3.888086 0.964874 0.000000 4.286784 4.728893 5.044558 1.022260 3.052684 4.900811 4.330857 4.821211 0.000000 4.253236 4.799539 4.985507 1.664405 3.733355 4.185408 4.230027 4.695265 1.021912 0.000000 7.966098 8.581628 8.587059 4.954189 6.886032 2.447955 0.980632 1.560845 4.113825 3.797014 0.000000 5.154086 5.639495 5.837579 1.674182 3.467488 4.579734 3.576999 4.172050 1.033673 1.654043 3.488249 0.000000 2.733992 3.216132 3.215658 1.545830 0.965857 6.584929 6.566671 7.208031 2.568002 3.050815 6.319224 3.064087 0.000000 1.749482 2.272656 2.281415 2.101124 1.556778 6.920261 7.207445 7.802673 3.051277 3.320781 6.872914 3.751121 0.986556 0.000000 9.676747 10.364314 10.128459 6.508932 7.932482 4.180195 2.796835 3.515343 5.972208 5.969827 3.069133 5.030335 7.505259 8.281139 0.000000 10.004644 10.650552 10.461125 6.731500 7.987178 5.077846 3.262879 3.933310 6.241659 6.388884 3.733755 5.242064 7.667356 8.509577 0.965272 0.000000 7.059623 7.802659 7.553481 4.625343 6.542806 0.965531 2.775901 3.368907 3.991211 3.348898 1.839533 3.623876 5.784066 6.180791 3.873891 4.682068 0.000000 6.998111 7.779110 7.422314 4.459343 6.207600 1.556545 2.916070 3.706979 3.967585 3.486267 2.163943 3.454023 5.472515 5.966165 3.354464 4.119746 0.983878 0.000000 4.726705 5.378334 5.353220 3.073243 5.016390 3.305956 4.444057 4.839945 2.571128 1.550901 3.722474 3.003453 4.194233 4.241791 6.182874 6.797137 2.724428 3.157114 0.000000 5.138022 5.680279 5.832360 3.680893 5.633309 3.652867 4.646873 4.855797 3.062053 2.097834 3.943059 3.563594 4.871569 4.839704 6.691970 7.323074 3.167519 3.800291 0.966009 0.000000 5.558121 6.256917 6.125714 3.545091 5.531813 2.339524 3.742402 4.197691 2.952180 2.036684 2.922843 3.052036 4.714717 4.909466 5.347246 6.029047 1.743340 2.265457 0.987260 1.557138 0.000000 7.285829 8.066747 7.612524 4.562197 5.869317 3.251575 3.506807 4.460155 4.320099 4.216410 3.197524 3.568025 5.279925 5.970135 2.749369 3.238073 2.750181 1.788210 4.415982 5.203512 3.723957 0.000000 8.197238 8.949922 8.557813 5.294255 6.624098 3.475143 3.191455 4.126136 4.945430 4.889005 3.061780 4.088069 6.102772 6.838214 1.798798 2.316926 3.060940 2.207780 5.093184 5.789946 4.320631 0.984434 0.000000 7.414596 8.239412 7.622796 4.999410 6.059665 3.810923 4.458970 5.410179 4.927710 4.826561 4.127314 4.248795 5.463796 6.129519 3.327396 3.743928 3.456892 2.474324 4.979883 5.831632 4.341812 0.964790 1.567053 0.000000 6.509814 7.035163 7.108341 3.039135 4.466674 4.478475 2.791151 3.545583 2.542554 2.995576 2.979458 1.509044 4.168919 4.991734 3.722816 3.802763 3.555482 3.160453 4.025160 4.603823 3.717805 2.786995 3.016046 3.556334 0.000000 7.147134 7.666796 7.790601 3.698299 5.320576 4.089080 1.848200 2.570736 2.986319 3.247205 2.186107 2.034422 4.981973 5.735326 3.282208 3.451599 3.197696 2.980498 4.044869 4.480304 3.600980 2.960503 2.968865 3.861593 0.980033 0.000000 6.559246 7.190362 7.053060 3.303275 4.663818 4.026516 2.967401 3.860946 2.963096 3.219830 2.967445 2.014274 4.247490 5.060339 3.279837 3.461070 3.175798 2.552297 4.010637 4.720200 3.573429 1.843927 2.198281 2.577346 0.979967 1.533493 0.000000 9.307204 9.951076 9.835131 6.058139 7.630202 3.821327 1.840808 2.540654 5.406235 5.387259 2.244657 4.488887 7.201596 7.949379 0.979544 1.543986 3.408976 3.081982 5.613259 6.028030 4.799568 2.892907 2.121959 3.674726 3.254069 2.611472 3.011988 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:-5.3633,.1528,-.5115;-6.0479,.0538,.1632;-5.8017,-.0776,-1.3412;-2.15,-.6522,.7105;-3.5264,-2.2194,.5301;1.9299,2.3701,-1.3976;2.8359,.6178,1.3665;3.1278,1.1706,2.1015;-1.4317,-.0956,1.1788;-1.3366,.7998,.6956;2.4371,1.2193,.7026;-.5232,-.5824,1.1001;-3.2289,-1.4836,-.0204;-4.0299,-.9317,-.1854;4.247,-.9767,-.4469;4.4298,-1.8438,-.064;1.5093,1.7415,-.7975;1.5597,.8661,-1.2437;-1.0894,2.1235,-.0739;-1.1343,2.8808,.5241;-.1478,2.0683,-.3654;1.7643,-.8694,-1.623;2.7043,-1.0176,-1.3709;1.6389,-1.2686,-2.4924;.8154,-1.2661,.9673;1.4981,-.6566,1.3178;1.0141,-1.2903,.008;3.89,-.4417,.2919; 1.2535224 0.3322901 0.3112046 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= 2.61D-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= 318 318 318 318 318 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.763752273451 -688.763752273 1 6.863415157936e+02 -2.773631007458e+03 8.193585344533e+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. PT1333.600S Tue Aug 1 12:53:57 2023 -19.17187 -19.14217 -19.13709 -19.13681 -19.13662 -19.13524 -19.13471 -19.13209 -19.12811 -1.07674 -1.03689 -1.03312 -1.02837 -1.02104 -1.02000 -1.01686 -1.01435 -1.00558 -0.57500 -0.57099 -0.55813 -0.54679 -0.54559 -0.54424 -0.54254 -0.53856 -0.53034 -0.52835 -0.44834 -0.44235 -0.42763 -0.41295 -0.40997 -0.40556 -0.39910 -0.39001 -0.37814 -0.34563 -0.33930 -0.33747 -0.33640 -0.33447 -0.33188 -0.33025 -0.32686 0.00202 0.02024 0.04261 0.05097 0.05648 0.07012 0.07748 0.09489 0.09926 0.10701 0.11790 0.12165 0.12685 0.13099 0.13784 0.14211 0.14799 0.15495 0.16268 0.16709 0.17200 0.17796 0.18297 0.19507 0.19568 0.19967 0.21031 0.21483 0.21695 0.22062 0.22512 0.23021 0.23951 0.24637 0.25566 0.26039 0.26236 0.26547 0.26914 0.27479 0.27616 0.28688 0.29372 0.29843 0.30616 0.32458 0.33328 0.34323 0.35684 0.36386 0.40525 0.40657 0.44603 0.45910 0.46798 0.48741 0.49894 0.50636 0.51403 0.52066 0.53019 0.54490 0.55517 0.56071 0.56746 0.58229 0.59575 0.60292 0.60888 0.62577 0.64214 0.65313 0.65535 0.66841 0.90338 0.90972 0.93511 0.94356 0.94528 0.95325 0.96451 0.97784 0.97996 0.98895 1.00528 1.00796 1.02119 1.02636 1.03294 1.04387 1.04565 1.06189 1.06289 1.07423 1.07961 1.08615 1.09345 1.10762 1.11492 1.12247 1.14142 1.19009 1.20163 1.21932 1.23562 1.24559 1.26503 1.27426 1.28124 1.29640 1.30133 1.30989 1.32992 1.33651 1.33854 1.35733 1.37177 1.37954 1.38888 1.41253 1.42145 1.43658 1.44208 1.44593 1.49783 1.51828 1.53487 1.56174 1.57096 1.58091 1.58687 1.60388 1.60816 1.62169 1.63722 1.64160 1.68560 1.69423 1.70838 1.72252 1.72954 1.77133 1.79720 1.83940 1.84687 1.88203 1.91523 1.96783 2.00962 2.01733 2.01915 2.02913 2.04641 2.06537 2.08358 2.12296 2.18551 2.19509 2.23354 2.26769 2.29033 2.31025 2.32542 2.35315 2.36373 2.41799 2.45479 2.51675 2.52662 2.53402 2.55782 2.56303 2.58117 2.59873 2.62663 2.66991 2.69077 2.70443 2.71937 2.73500 2.75152 2.76678 2.79553 2.81765 2.84479 2.87017 3.06630 3.07743 3.09110 3.09640 3.09984 3.11329 3.12158 3.12867 3.13726 3.14731 3.14924 3.15718 3.16856 3.17685 3.18807 3.21163 3.27499 3.28538 3.28865 3.29639 3.30649 3.30739 3.30878 3.31800 3.33079 3.40541 3.49424 3.65562 3.66643 3.68769 3.70016 3.70764 3.71331 3.72072 3.74495 3.85176 3.86383 3.87797 3.89718 3.89831 3.91789 3.92307 3.93329 3.94352 3.97113 4.95769 4.96366 4.97695 4.98162 4.99885 5.01413 5.02011 5.06523 5.12615 5.35986 5.36219 5.37641 5.38147 5.42181 5.44818 5.46096 5.48186 5.58902 5.62234 5.64016 5.65128 5.65277 5.66557 5.67696 5.68217 5.74800 5.76694 49.83866 49.86267 49.86781 49.88533 49.90079 49.91420 49.91979 49.92455 49.97665 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 -0.645646 0.327034 0.329413 0.518676 0.335952 0.343819 -0.717516 0.365985 -0.704790 0.496416 0.359380 0.524891 -0.760418 0.458638 -0.694206 0.313318 -0.706497 0.395485 -0.738854 0.331984 0.436037 -0.744966 0.391870 0.369198 -0.683387 0.362262 0.352499 0.383423 1.00000 -3.7794 1.3225 0.2009 4.0091 9.7764 -39.4185 -46.0405 12.8490 1.2082 5.4550 35.0039 -14.1910 -20.8129 12.8490 1.2082 5.4550 -368.9812 26.9974 -22.1707 23.3770 -61.7604 19.6963 13.2472 6.6337 4.7782 6.6955 -848.0669 -444.1079 -291.5742 212.7665 272.0248 34.1059 15.4996 30.3825 44.4812 -441.6344 -415.3150 -124.0955 2.4752 -60.5870 33.2689 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-005 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/CONF171 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7637523 RMSD=2.707e-09 Dipole=-0.8026295,-1.2213545,0.5932629 Quadrupole=-16.0915506,28.044259,-11.9527084,2.4240603,-3.5921119,-3.0997074 PG=C01 [X(H19O9)] 0 -1.7571520828 -5.0222797639 0.7644083402 0 -1.5599110953 -5.6378414484 1.4826447834 0 -2.0275487592 -5.5847352622 0.0267212492 0 0.2984888775 -2.1528915265 0.8556511074 0 1.2192829235 -3.9765873361 0.3982208848 0 -2.1603682857 2.4838917309 -0.7808991014 0 0.7766200529 3.0116796456 0.8400364742 0 0.6893779344 3.5333671524 1.6470142464 0 0.2043521691 -1.252989074 1.3313908939 0 -0.7528856112 -0.9141222426 1.2166318724 0 -0.1321751005 2.773611633 0.5588695321 0 0.8278639755 -0.5647566137 0.8774651234 0 0.4238820052 -3.5056528413 0.1181519003 0 -0.3324922646 -4.0933391406 0.3544064023 0 1.7450760696 3.6542027451 -1.7038867887 0 2.706921562 3.5769687579 -1.72915821 0 -1.4684414087 1.9365685785 -0.3885657107 0 -0.8892987221 1.6574579937 -1.1333521697 0 -2.1638564996 -0.3177750823 0.974092887 0 -2.5742885007 -0.0584192421 1.8092294187 0 -1.9964383423 0.5236854948 0.4856275068 0 0.5026618248 1.2479327483 -2.1785461076 0 0.983228756 2.1063938696 -2.2133477475 0 0.4425682051 0.9211788409 -3.0843273888 0 1.7102745546 0.4588588548 0.2060665255 0 1.5106507841 1.3320259442 0.6038027182 0 1.3713598557 0.5513991957 -0.7087600069 0 1.5062559035 3.5599520192 -0.7585890584 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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7572,-5.0223,.7644;-1.5599,-5.6378,1.4826;-2.0275,-5.5847,.0267;.2985,-2.1529,.8557;1.2193,-3.9766,.3982;-2.1604,2.4839,-.7809;.7766,3.0117,.84;.6894,3.5334,1.647;.2044,-1.253,1.3314;-.7529,-.9141,1.2166;-.1322,2.7736,.5589;.8279,-.5648,.8775;.4239,-3.5057,.1182;-.3325,-4.0933,.3544;1.7451,3.6542,-1.7039;2.7069,3.577,-1.7292;-1.4684,1.9366,-.3886;-.8893,1.6575,-1.1334;-2.1639,-.3178,.9741;-2.5743,-.0584,1.8092;-1.9964,.5237,.4856;.5027,1.2479,-2.1785;.9832,2.1064,-2.2133;.4426,.9212,-3.0843;1.7103,.4589,.2061;1.5107,1.332,.6038;1.3714,.5514,-.7088;1.5063,3.56,-.7586; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF171 water 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 45 579.1785278968 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) -0.0238398043 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966273 0.000000 0.966257 1.530104 0.000000 3.530917 3.998956 4.227899 0.000000 3.175961 3.414624 3.642261 2.093555 0.000000 7.674188 8.452617 8.110033 5.497639 7.385808 0.000000 8.424383 8.982569 9.078722 5.186680 7.016197 3.395864 0.000000 8.942237 9.444437 9.651261 5.754354 7.631494 3.888086 0.964874 0.000000 4.286784 4.728893 5.044558 1.022260 3.052684 4.900811 4.330857 4.821211 0.000000 4.253236 4.799539 4.985507 1.664405 3.733355 4.185408 4.230027 4.695265 1.021912 0.000000 7.966098 8.581628 8.587059 4.954189 6.886032 2.447955 0.980632 1.560845 4.113825 3.797014 0.000000 5.154086 5.639495 5.837579 1.674182 3.467488 4.579734 3.576999 4.172050 1.033673 1.654043 3.488249 0.000000 2.733992 3.216132 3.215658 1.545830 0.965857 6.584929 6.566671 7.208031 2.568002 3.050815 6.319224 3.064087 0.000000 1.749482 2.272656 2.281415 2.101124 1.556778 6.920261 7.207445 7.802673 3.051277 3.320781 6.872914 3.751121 0.986556 0.000000 9.676747 10.364314 10.128459 6.508932 7.932482 4.180195 2.796835 3.515343 5.972208 5.969827 3.069133 5.030335 7.505259 8.281139 0.000000 10.004644 10.650552 10.461125 6.731500 7.987178 5.077846 3.262879 3.933310 6.241659 6.388884 3.733755 5.242064 7.667356 8.509577 0.965272 0.000000 7.059623 7.802659 7.553481 4.625343 6.542806 0.965531 2.775901 3.368907 3.991211 3.348898 1.839533 3.623876 5.784066 6.180791 3.873891 4.682068 0.000000 6.998111 7.779110 7.422314 4.459343 6.207600 1.556545 2.916070 3.706979 3.967585 3.486267 2.163943 3.454023 5.472515 5.966165 3.354464 4.119746 0.983878 0.000000 4.726705 5.378334 5.353220 3.073243 5.016390 3.305956 4.444057 4.839945 2.571128 1.550901 3.722474 3.003453 4.194233 4.241791 6.182874 6.797137 2.724428 3.157114 0.000000 5.138022 5.680279 5.832360 3.680893 5.633309 3.652867 4.646873 4.855797 3.062053 2.097834 3.943059 3.563594 4.871569 4.839704 6.691970 7.323074 3.167519 3.800291 0.966009 0.000000 5.558121 6.256917 6.125714 3.545091 5.531813 2.339524 3.742402 4.197691 2.952180 2.036684 2.922843 3.052036 4.714717 4.909466 5.347246 6.029047 1.743340 2.265457 0.987260 1.557138 0.000000 7.285829 8.066747 7.612524 4.562197 5.869317 3.251575 3.506807 4.460155 4.320099 4.216410 3.197524 3.568025 5.279925 5.970135 2.749369 3.238073 2.750181 1.788210 4.415982 5.203512 3.723957 0.000000 8.197238 8.949922 8.557813 5.294255 6.624098 3.475143 3.191455 4.126136 4.945430 4.889005 3.061780 4.088069 6.102772 6.838214 1.798798 2.316926 3.060940 2.207780 5.093184 5.789946 4.320631 0.984434 0.000000 7.414596 8.239412 7.622796 4.999410 6.059665 3.810923 4.458970 5.410179 4.927710 4.826561 4.127314 4.248795 5.463796 6.129519 3.327396 3.743928 3.456892 2.474324 4.979883 5.831632 4.341812 0.964790 1.567053 0.000000 6.509814 7.035163 7.108341 3.039135 4.466674 4.478475 2.791151 3.545583 2.542554 2.995576 2.979458 1.509044 4.168919 4.991734 3.722816 3.802763 3.555482 3.160453 4.025160 4.603823 3.717805 2.786995 3.016046 3.556334 0.000000 7.147134 7.666796 7.790601 3.698299 5.320576 4.089080 1.848200 2.570736 2.986319 3.247205 2.186107 2.034422 4.981973 5.735326 3.282208 3.451599 3.197696 2.980498 4.044869 4.480304 3.600980 2.960503 2.968865 3.861593 0.980033 0.000000 6.559246 7.190362 7.053060 3.303275 4.663818 4.026516 2.967401 3.860946 2.963096 3.219830 2.967445 2.014274 4.247490 5.060339 3.279837 3.461070 3.175798 2.552297 4.010637 4.720200 3.573429 1.843927 2.198281 2.577346 0.979967 1.533493 0.000000 9.307204 9.951076 9.835131 6.058139 7.630202 3.821327 1.840808 2.540654 5.406235 5.387259 2.244657 4.488887 7.201596 7.949379 0.979544 1.543986 3.408976 3.081982 5.613259 6.028030 4.799568 2.892907 2.121959 3.674726 3.254069 2.611472 3.011988 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:-5.3633,.1528,-.5115;-6.0479,.0538,.1632;-5.8017,-.0776,-1.3412;-2.15,-.6522,.7105;-3.5264,-2.2194,.5301;1.9299,2.3701,-1.3976;2.8359,.6178,1.3665;3.1278,1.1706,2.1015;-1.4317,-.0956,1.1788;-1.3366,.7998,.6956;2.4371,1.2193,.7026;-.5232,-.5824,1.1001;-3.2289,-1.4836,-.0204;-4.0299,-.9317,-.1854;4.247,-.9767,-.4469;4.4298,-1.8438,-.064;1.5093,1.7415,-.7975;1.5597,.8661,-1.2437;-1.0894,2.1235,-.0739;-1.1343,2.8808,.5241;-.1478,2.0683,-.3654;1.7643,-.8694,-1.623;2.7043,-1.0176,-1.3709;1.6389,-1.2686,-2.4924;.8154,-1.2661,.9673;1.4981,-.6566,1.3178;1.0141,-1.2903,.008;3.89,-.4417,.2919; 1.2535224 0.3322901 0.3112046 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= 1.50D-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= 554 554 554 554 554 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.771183833395 -688.788151759493 -0.016967926097 -688.788217826058 -0.000066066566 -688.788230314154 -0.000012488095 -688.788237015693 -0.000006701539 -688.788237070716 -0.000000055023 -688.788237094315 -0.000000023599 -688.788237094409 -0.000000000094 -688.788237094489 -0.000000000080 -688.788237094 9 6.862837024224e+02 -2.773707658056e+03 8.194685136011e+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. PT1156.700S Tue Aug 1 12:56:23 2023 -19.17151 -19.14186 -19.13685 -19.13661 -19.13652 -19.13505 -19.13445 -19.13208 -19.12796 -1.07589 -1.03606 -1.03214 -1.02751 -1.02021 -1.01903 -1.01588 -1.01340 -1.00464 -0.57400 -0.57010 -0.55717 -0.54584 -0.54460 -0.54321 -0.54143 -0.53757 -0.52945 -0.52731 -0.44837 -0.44239 -0.42773 -0.41315 -0.41014 -0.40564 -0.39928 -0.39039 -0.37836 -0.34602 -0.33961 -0.33783 -0.33676 -0.33472 -0.33211 -0.33053 -0.32714 0.00082 0.01920 0.04094 0.04889 0.05515 0.06835 0.07588 0.09318 0.09770 0.10595 0.11601 0.12081 0.12537 0.12966 0.13685 0.14082 0.14671 0.15400 0.16088 0.16567 0.17010 0.17623 0.18046 0.19277 0.19278 0.19738 0.20638 0.21196 0.21389 0.21800 0.22201 0.22631 0.23693 0.24234 0.25278 0.25586 0.26009 0.26271 0.26619 0.27029 0.27272 0.28164 0.28906 0.29621 0.30301 0.31831 0.32648 0.33113 0.34762 0.35182 0.39210 0.39460 0.43126 0.43953 0.44915 0.47141 0.48038 0.48377 0.49288 0.49521 0.50183 0.50666 0.51220 0.52517 0.52700 0.53091 0.54489 0.55350 0.55799 0.56379 0.57992 0.58199 0.59453 0.60420 0.61395 0.61662 0.62503 0.63143 0.64102 0.65337 0.66665 0.68193 0.69005 0.70926 0.71254 0.72838 0.73721 0.75320 0.76541 0.77400 0.78111 0.78775 0.79837 0.81008 0.82043 0.82385 0.82913 0.83489 0.84042 0.84505 0.85340 0.85981 0.86648 0.88233 0.88801 0.89049 0.89942 0.91161 0.91694 0.92366 0.93327 0.93986 0.94349 0.95923 0.97307 0.97835 0.98316 0.99085 0.99203 1.00503 1.01889 1.02135 1.02965 1.03572 1.04064 1.05247 1.05796 1.05966 1.07155 1.08034 1.08722 1.09782 1.11185 1.11729 1.12415 1.13525 1.14393 1.14538 1.15653 1.16393 1.17187 1.18654 1.19118 1.20296 1.20791 1.21353 1.22178 1.23105 1.23684 1.25866 1.26677 1.28401 1.28841 1.30067 1.31610 1.32684 1.33497 1.33691 1.34287 1.35652 1.36771 1.38680 1.39056 1.40860 1.41354 1.44020 1.45515 1.45780 1.48329 1.49555 1.50137 1.52765 1.53386 1.53875 1.54772 1.55445 1.55681 1.56857 1.57750 1.58550 1.59290 1.61474 1.62048 1.65556 1.65670 1.67560 1.67873 1.70694 1.72795 1.74844 1.77178 1.79264 1.81786 1.84566 1.87016 1.90535 1.90845 1.91765 1.99000 2.02520 2.03210 2.09689 2.12919 2.17915 2.19324 2.20797 2.21351 2.25021 2.25180 2.32704 2.34524 2.40036 2.66534 2.67977 2.68549 2.69466 2.71485 2.73646 2.75187 2.76087 2.78857 2.79428 2.80285 2.82484 2.83829 2.87297 2.88751 2.93494 2.96919 2.99779 3.03230 3.09068 3.10700 3.10937 3.11332 3.13907 3.15278 3.16390 3.17567 3.20955 3.21570 3.23038 3.24476 3.25362 3.28137 3.28321 3.29544 3.30029 3.31203 3.31764 3.32812 3.33982 3.35995 3.36051 3.38111 3.38982 3.41806 3.42477 3.42707 3.44266 3.45533 3.46118 3.46812 3.47450 3.47656 3.48739 3.50034 3.50645 3.52785 3.53926 3.56280 3.56609 3.57975 3.59296 3.60996 3.64085 3.66294 3.78140 3.79598 3.80519 3.82397 3.84851 3.89455 3.97093 3.97496 3.99633 4.00110 4.00315 4.01107 4.01699 4.02484 4.04214 4.04934 4.07159 4.09935 4.11309 4.15165 4.15603 4.16534 4.19008 4.19821 4.20134 4.22217 4.22807 4.24407 4.29198 4.31999 4.33267 4.34085 4.35895 4.38528 4.42112 4.43586 4.45802 4.55588 4.62059 4.62657 4.63372 4.63618 4.64109 4.65530 4.68056 4.75766 4.76183 4.81115 4.81972 4.83263 4.84422 4.85811 4.86703 4.87484 4.91046 4.92516 5.02385 5.03647 5.07070 5.09012 5.10084 5.11964 5.12544 5.13788 5.14225 5.15050 5.16818 5.18233 5.19052 5.19325 5.21511 5.22913 5.23534 5.24697 5.25578 5.25826 5.26809 5.28227 5.29754 5.30518 5.31160 5.32628 5.33251 5.34240 5.35543 5.37855 5.39075 5.39897 5.41751 5.42437 5.43047 5.43762 5.44385 5.45918 5.46460 5.48389 5.49689 5.51387 5.53562 5.54462 5.55947 5.57448 5.58029 5.58108 5.58440 5.58561 5.59832 5.60322 5.61653 5.65184 5.65750 5.66674 5.69136 5.69577 5.71807 5.72071 5.72718 5.76195 5.77726 5.78825 5.79858 5.80447 5.82270 5.82798 5.87590 5.93506 5.96485 6.74045 6.75680 6.90866 6.93496 6.95446 6.95775 6.97059 6.97355 6.98983 6.99265 6.99733 7.01135 7.03023 7.04216 7.04895 7.06334 7.08440 7.10090 7.16420 14.34979 14.35549 14.36448 14.37244 14.37891 14.37913 14.38257 14.38965 14.39719 14.40057 14.40235 14.40614 14.40777 14.42167 14.42569 14.43448 14.44426 14.44707 14.45128 14.45825 14.46636 14.47589 14.49005 14.49720 14.50413 14.51454 14.51658 14.63733 14.65949 14.66253 14.66650 14.67511 14.68116 14.69159 14.69958 14.85384 14.87166 15.04251 15.04462 15.05606 15.06322 15.06456 15.06828 15.07199 15.07571 49.95019 49.98047 50.00076 50.01095 50.03018 50.03851 50.04440 50.05950 50.06357 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 -0.618878 0.304693 0.305905 0.620606 0.306718 0.299658 -0.686790 0.321082 -0.912010 0.614284 0.396127 0.672050 -0.817493 0.515873 -0.729365 0.283946 -0.725782 0.429601 -0.832228 0.303416 0.520618 -0.707154 0.425098 0.320559 -0.778543 0.367263 0.372146 0.428599 1.00000 -3.7548 1.3102 0.1851 3.9811 8.8865 -39.3255 -45.6461 12.2953 1.1114 5.2777 34.2482 -13.9638 -20.2844 12.2953 1.1114 5.2777 -356.9391 26.3667 -21.3074 22.6424 -59.0196 18.4498 13.0627 6.2280 4.7577 6.6885 -898.2328 -443.9582 -289.9639 201.3521 258.6829 33.3162 14.4080 30.5590 43.8729 -443.0861 -412.6916 -123.7592 2.9022 -59.7353 32.5998 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-005 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF171 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7882371 RMSD=4.160e-09 Dipole=-0.7986164,-1.2143994,0.5837111 Quadrupole=-15.6639441,27.2950774,-11.6311333,2.5152117,-3.5117466,-3.1520188 PG=C01 [X(H19O9)] 0 -1.7571520828 -5.0222797639 0.7644083402 0 -1.5599110953 -5.6378414484 1.4826447834 0 -2.0275487592 -5.5847352622 0.0267212492 0 0.2984888775 -2.1528915265 0.8556511074 0 1.2192829235 -3.9765873361 0.3982208848 0 -2.1603682857 2.4838917309 -0.7808991014 0 0.7766200529 3.0116796456 0.8400364742 0 0.6893779344 3.5333671524 1.6470142464 0 0.2043521691 -1.252989074 1.3313908939 0 -0.7528856112 -0.9141222426 1.2166318724 0 -0.1321751005 2.773611633 0.5588695321 0 0.8278639755 -0.5647566137 0.8774651234 0 0.4238820052 -3.5056528413 0.1181519003 0 -0.3324922646 -4.0933391406 0.3544064023 0 1.7450760696 3.6542027451 -1.7038867887 0 2.706921562 3.5769687579 -1.72915821 0 -1.4684414087 1.9365685785 -0.3885657107 0 -0.8892987221 1.6574579937 -1.1333521697 0 -2.1638564996 -0.3177750823 0.974092887 0 -2.5742885007 -0.0584192421 1.8092294187 0 -1.9964383423 0.5236854948 0.4856275068 0 0.5026618248 1.2479327483 -2.1785461076 0 0.983228756 2.1063938696 -2.2133477475 0 0.4425682051 0.9211788409 -3.0843273888 0 1.7102745546 0.4588588548 0.2060665255 0 1.5106507841 1.3320259442 0.6038027182 0 1.3713598557 0.5513991957 -0.7087600069 0 1.5062559035 3.5599520192 -0.7585890584