Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF80 water EM64L-G16RevC.01 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 45 45 306 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(H18O9)] C1[X(H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 0 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6182,-2.2471,-1.8431;2.465,-2.1869,-2.295;1.0787,-1.5345,-2.2413;-1.7186,-2.2003,-1.4216;-.334,-1.64,2.8175;.4905,.5706,-2.0487;1.2112,1.5111,-.8772;1.5661,.7752,-.3298;.4459,1.6297,2.8995;1.3413,1.746,2.565;.453,1.8576,-.3683;.2684,.6732,2.7745;-.1265,-.9519,2.1778;-.969,-.7562,1.6899;-2.0986,-1.3403,-1.6265;-1.3607,-.8485,-2.044;.0905,-.1011,-2.663;.153,.2646,-3.5508;2.072,-.7298,.4742;1.9374,-1.3302,-.2849;1.3174,-.8996,1.0673;-.959,2.2974,.6799;-.4912,2.1671,1.5377;-1.2861,3.2023,.6899;-2.2995,-.1916,.8436;-2.0003,.7269,.724;-2.2411,-.5955,-.0506; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211511/Gau-12343.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211511/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF #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 9Agua-solo CONF80 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 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 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 5 6 6 7 7 8 9 9 9 11 12 13 13 14 15 15 16 17 19 19 22 22 22 25 25 2 3 20 17 15 13 7 17 8 11 19 10 12 23 22 13 14 21 25 16 27 17 18 20 21 23 24 26 26 27 0.9618 0.9785 1.8359 1.7914 0.9623 0.9621 1.6663 0.9942 0.9834 0.9767 1.7797 0.9629 0.9807 1.7382 1.8127 1.7757 0.9931 1.8223 1.6748 0.9802 1.7489 1.7458 0.9622 0.9772 0.9746 0.9858 0.9622 1.8849 0.9734 0.9829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 8 10 10 12 5 5 5 12 12 14 4 4 16 3 3 3 6 6 16 8 8 20 11 11 11 23 23 24 14 14 26 22 1 1 1 7 7 7 9 9 9 13 13 13 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 3 20 20 8 11 11 12 23 23 12 14 21 14 21 21 16 27 27 6 16 18 16 18 18 20 21 21 23 24 26 24 26 26 26 27 27 25 104.3955 102.377 94.4496 97.1858 103.3384 104.8125 103.997 101.0598 95.9768 118.6214 106.5391 126.6293 99.9822 90.1303 111.5391 103.9968 102.7594 103.3866 99.9758 91.8614 119.0413 113.864 106.695 122.945 97.4444 101.6668 105.016 95.8259 119.9332 103.9866 106.0569 97.5663 126.5465 97.8224 105.8995 104.9329 163.5153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 7 7 7 9 13 15 1 13 9 15 1 7 7 7 9 13 15 1 13 9 15 3 6 8 11 12 14 16 20 21 23 27 3 6 8 11 12 14 16 20 21 23 27 17 17 19 22 13 25 17 19 19 22 25 17 17 19 22 13 25 17 19 19 22 25 4 2 3 4 6 1 5 6 4 1 7 4 2 3 4 6 1 5 6 4 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.8836 171.0032 175.1411 167.8574 180.2458 174.2157 172.1548 181.9472 168.2178 179.4765 169.1155 174.2336 182.4833 174.6555 183.7986 188.7578 175.17 181.8452 171.57 178.2737 181.5167 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 D59 D60 D61 D62 D63 D64 D65 2 2 2 20 20 20 2 2 3 3 8 8 8 11 11 11 6 6 11 11 6 6 6 8 8 8 10 10 10 23 23 23 10 10 10 12 12 12 5 5 12 12 14 14 5 5 12 12 21 21 4 4 4 27 27 27 4 4 16 16 11 23 24 14 27 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 22 22 22 25 25 17 17 17 17 17 17 19 19 19 19 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 25 25 25 25 26 26 26 26 26 6 16 18 6 16 18 8 21 8 21 3 16 18 3 16 18 20 21 20 21 23 24 26 23 24 26 5 14 21 5 14 21 11 24 26 11 24 26 8 20 8 20 8 20 26 27 26 27 26 27 3 6 18 3 6 18 14 26 14 26 25 25 25 22 22 -81.3866 164.3965 33.3159 20.8685 -93.3484 135.5709 88.6435 -168.5128 -16.5049 86.3388 -19.5362 74.6715 -143.6111 -125.8996 -31.6919 110.0255 16.8471 -89.4416 121.0902 14.8015 138.1729 -109.531 39.4282 38.3309 150.627 -60.4138 119.2362 -125.9003 -14.4232 -139.7855 -24.922 86.5551 24.4225 -98.8539 128.4741 -80.2172 156.5064 23.8344 178.1999 77.9628 -56.0591 -156.2962 43.6834 -56.5537 148.6657 -104.2013 25.2778 132.4108 -66.6622 40.4707 -5.1471 -105.7624 120.7997 100.3722 -0.243 -133.6809 34.636 137.2507 -73.1548 29.46 56.928 -41.0395 -157.512 10.1896 -98.6444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 315 A 306 A 468 315 605.0850142017 27 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= 306 RedAO= T EigKep= 2.17D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 25 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00118 0.00177 0.00259 0.00293 0.00361 0.00425 0.00463 0.00600 0.00612 0.00723 0.01068 0.01148 0.01209 0.01374 0.01583 0.02017 0.02352 0.02788 0.02824 0.03663 0.03725 0.03905 0.04008 0.04119 0.04403 0.04507 0.04650 0.04689 0.04872 0.05037 0.05273 0.05306 0.05344 0.05604 0.05901 0.05991 0.06156 0.06225 0.06352 0.06474 0.06678 0.06710 0.06756 0.06932 0.07062 0.07361 0.07546 0.07701 0.08178 0.08454 0.08589 0.09272 0.09868 0.10194 0.10836 0.15748 0.42956 0.44527 0.45403 0.47480 0.48257 0.48887 0.49335 0.49830 0.50311 0.50796 0.51241 0.53444 0.54895 0.55011 0.55020 0.55041 0.55168 0.59839 -1.29730434e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 D59 D60 D61 D62 D63 D64 D65 1.82355 1.85345 3.47193 3.41001 1.82404 1.82289 3.25871 1.87266 1.85904 1.84783 3.42462 1.82482 1.85636 3.36700 3.48196 3.38910 1.87120 3.44720 3.27468 1.85663 3.39502 3.34625 1.82298 1.85181 1.84802 1.86218 1.82335 3.47956 1.84827 1.85615 1.83659 1.93134 1.68705 1.70291 1.89222 1.82945 1.82730 1.84050 1.68553 2.13903 1.86657 2.21464 1.79072 1.49638 1.89995 1.82974 1.88792 1.83223 1.79453 1.53171 2.17138 1.92717 1.86877 2.13132 1.71465 1.78218 1.83483 1.66475 2.17206 1.69813 1.85780 1.76884 2.19788 1.70712 1.90170 1.84386 2.91228 3.04805 2.98822 2.99805 3.09225 2.97608 3.12684 3.06363 3.00475 3.13664 2.90360 3.16545 2.92130 3.01202 3.15613 2.99532 3.24577 3.33663 3.15486 3.14031 2.99187 3.09849 3.15575 -1.72237 2.64083 0.39442 0.23437 -1.68563 2.35116 1.78491 -2.69125 -0.10138 1.70564 -0.24422 1.32096 -2.55046 -2.11150 -0.54633 1.86544 0.17444 -1.69004 2.09439 0.22991 2.46277 -1.84229 0.68703 0.69220 2.67033 -1.08354 2.03648 -2.17287 -0.28225 -2.39828 -0.32444 1.56618 0.45563 -1.78594 2.15344 -1.39103 2.65059 0.30679 3.05120 1.28997 -1.00405 -2.76529 0.76276 -0.99847 2.59985 -1.79652 0.33559 2.22241 -1.18815 0.69868 -0.29776 -2.08821 1.97625 1.67073 -0.11972 -2.33845 0.71804 2.54327 -1.22900 0.59622 1.25673 -0.43654 -2.53322 0.01926 -1.94022 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00062 -0.00016 -0.00000 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00021 -0.00000 0.00004 0.00034 0.00008 -0.00069 0.00004 0.00018 -0.00014 0.00005 -0.00022 -0.00056 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00022 0.00003 0.00004 -0.00001 -0.00113 -0.00032 0.00009 0.00017 0.00000 0.00002 0.00009 -0.00005 0.00001 0.00001 -0.00021 0.00072 -0.00019 -0.00018 0.00005 0.00031 -0.00016 0.00013 0.00032 0.00028 0.00016 0.00001 -0.00074 -0.00005 -0.00031 -0.00011 -0.00016 0.00015 0.00006 0.00002 0.00047 -0.00040 -0.00016 -0.00022 -0.00006 -0.00008 0.00012 -0.00006 -0.00004 -0.00026 -0.00015 0.00064 0.00018 0.00013 -0.00000 -0.00016 0.00004 0.00016 -0.00017 0.00002 0.00004 0.00015 0.00013 -0.00002 -0.00027 0.00020 -0.00019 -0.00056 0.00114 0.00094 0.00152 -0.00019 -0.00039 0.00019 -0.00020 -0.00055 0.00014 -0.00021 0.00020 0.00057 -0.00026 0.00015 0.00052 -0.00030 -0.00006 0.00013 0.00015 0.00034 0.00014 0.00017 -0.00032 0.00006 0.00009 -0.00040 -0.00022 0.00042 0.00019 -0.00017 0.00047 0.00024 -0.00028 -0.00043 -0.00023 -0.00028 -0.00043 -0.00023 -0.00019 -0.00003 -0.00044 -0.00028 0.00029 0.00044 0.00037 0.00021 0.00007 -0.00008 0.00013 -0.00003 -0.00101 -0.00127 -0.00076 -0.00066 -0.00092 -0.00041 0.00098 0.00075 0.00079 0.00056 0.00114 0.00122 0.00102 -0.00130 -0.00099 0.00000 -0.00003 0.00001 0.00052 0.00001 0.00000 0.00009 0.00000 0.00002 -0.00002 -0.00010 0.00000 -0.00002 0.00014 0.00054 0.00029 0.00000 0.00008 0.00001 0.00004 0.00023 -0.00027 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00035 -0.00002 -0.00000 0.00003 0.00028 0.00005 0.00002 0.00004 -0.00001 0.00002 0.00008 -0.00015 0.00010 0.00002 -0.00005 -0.00006 0.00006 -0.00008 0.00001 -0.00001 0.00004 0.00001 0.00001 0.00013 -0.00017 0.00001 -0.00001 -0.00003 0.00015 0.00005 0.00011 0.00011 -0.00012 -0.00000 -0.00011 0.00000 -0.00001 0.00004 -0.00004 0.00006 -0.00016 -0.00009 0.00001 -0.00017 0.00022 -0.00018 0.00017 0.00012 0.00019 0.00004 -0.00002 -0.00021 0.00015 -0.00003 -0.00010 -0.00001 0.00001 0.00005 0.00025 -0.00012 0.00014 0.00013 -0.00003 0.00015 0.00008 0.00026 0.00043 0.00036 -0.00007 0.00012 -0.00019 0.00000 -0.00037 -0.00038 -0.00050 -0.00039 -0.00040 -0.00051 0.00020 0.00013 0.00026 0.00019 -0.00008 0.00007 0.00004 -0.00005 0.00009 0.00006 -0.00012 -0.00009 -0.00015 -0.00005 -0.00002 -0.00008 0.00008 -0.00007 -0.00003 0.00009 -0.00007 -0.00003 -0.00003 -0.00007 0.00007 0.00004 0.00001 -0.00003 0.00009 0.00004 -0.00005 -0.00010 -0.00009 -0.00014 0.00024 0.00022 0.00042 0.00029 0.00027 0.00048 -0.00016 -0.00019 -0.00017 -0.00020 0.00063 0.00056 0.00067 -0.00047 -0.00050 0.00001 -0.00003 0.00064 0.00036 0.00000 0.00001 0.00010 0.00001 0.00004 -0.00003 -0.00030 0.00000 0.00002 0.00049 0.00061 -0.00041 0.00004 0.00026 -0.00013 0.00009 0.00001 -0.00082 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00013 0.00001 0.00004 0.00003 -0.00084 -0.00028 0.00011 0.00022 -0.00001 0.00003 0.00017 -0.00021 0.00011 0.00003 -0.00027 0.00066 -0.00013 -0.00025 0.00006 0.00030 -0.00012 0.00013 0.00033 0.00041 -0.00001 0.00001 -0.00074 -0.00009 -0.00016 -0.00006 -0.00005 0.00027 -0.00006 0.00001 0.00036 -0.00040 -0.00017 -0.00017 -0.00011 -0.00002 -0.00004 -0.00016 -0.00003 -0.00042 0.00007 0.00046 0.00035 0.00024 0.00019 -0.00012 0.00002 -0.00004 -0.00002 -0.00001 -0.00006 0.00015 0.00013 0.00003 -0.00002 0.00008 -0.00005 -0.00043 0.00111 0.00108 0.00160 0.00007 0.00004 0.00055 -0.00027 -0.00043 -0.00004 -0.00021 -0.00018 0.00019 -0.00076 -0.00023 0.00013 -0.00081 0.00015 0.00026 0.00041 0.00053 0.00007 0.00024 -0.00028 0.00001 0.00018 -0.00033 -0.00034 0.00032 0.00003 -0.00022 0.00045 0.00015 -0.00020 -0.00051 -0.00027 -0.00019 -0.00050 -0.00026 -0.00022 -0.00011 -0.00036 -0.00025 0.00030 0.00041 0.00046 0.00025 0.00002 -0.00019 0.00004 -0.00017 -0.00077 -0.00105 -0.00034 -0.00037 -0.00065 0.00006 0.00082 0.00056 0.00063 0.00036 0.00178 0.00179 0.00169 -0.00177 -0.00149 1.82356 1.85342 3.47256 3.41038 1.82404 1.82290 3.25880 1.87267 1.85908 1.84780 3.42432 1.82482 1.85638 3.36749 3.48257 3.38869 1.87124 3.44746 3.27455 1.85673 3.39503 3.34542 1.82299 1.85180 1.84803 1.86215 1.82336 3.47969 1.84829 1.85619 1.83662 1.93050 1.68678 1.70302 1.89243 1.82944 1.82734 1.84067 1.68532 2.13914 1.86660 2.21438 1.79139 1.49625 1.89970 1.82980 1.88822 1.83211 1.79466 1.53204 2.17179 1.92716 1.86878 2.13057 1.71456 1.78202 1.83477 1.66470 2.17233 1.69807 1.85781 1.76920 2.19748 1.70695 1.90152 1.84375 2.91226 3.04801 2.98807 2.99802 3.09182 2.97614 3.12730 3.06398 3.00499 3.13684 2.90348 3.16547 2.92126 3.01200 3.15613 2.99526 3.24592 3.33676 3.15489 3.14029 2.99195 3.09843 3.15532 -1.72125 2.64191 0.39602 0.23444 -1.68558 2.35171 1.78464 -2.69169 -0.10142 1.70543 -0.24439 1.32114 -2.55122 -2.11173 -0.54620 1.86462 0.17459 -1.68978 2.09481 0.23043 2.46284 -1.84205 0.68675 0.69221 2.67051 -1.08388 2.03614 -2.17254 -0.28222 -2.39850 -0.32399 1.56633 0.45542 -1.78645 2.15317 -1.39122 2.65010 0.30653 3.05098 1.28986 -1.00441 -2.76553 0.76306 -0.99806 2.60031 -1.79626 0.33561 2.22222 -1.18811 0.69850 -0.29853 -2.08926 1.97591 1.67037 -0.12037 -2.33838 0.71886 2.54382 -1.22838 0.59658 1.25850 -0.43475 -2.53154 0.01749 -1.94171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001693 0.000369 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.486454e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 5 6 6 7 7 8 9 9 9 11 12 13 13 14 15 15 16 17 19 19 22 22 22 25 25 2 3 20 17 15 13 7 17 8 11 19 10 12 23 22 13 14 21 25 16 27 17 18 20 21 23 24 26 26 27 0.965 0.9808 1.8373 1.8045 0.9652 0.9646 1.7244 0.991 0.9838 0.9778 1.8122 0.9657 0.9823 1.7817 1.8426 1.7934 0.9902 1.8242 1.7329 0.9825 1.7966 1.7708 0.9647 0.9799 0.9779 0.9854 0.9649 1.8413 0.9781 0.9822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 8 10 10 12 5 5 5 12 12 14 4 4 16 3 3 3 6 6 16 8 8 20 11 11 11 23 23 24 14 14 26 22 1 1 1 7 7 7 9 9 9 13 13 13 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 3 20 20 8 11 11 12 23 23 12 14 21 14 21 21 16 27 27 6 16 18 16 18 18 20 21 21 23 24 26 24 26 26 26 27 27 25 105.2289 110.6576 96.6609 97.5697 108.4161 104.8195 104.6967 105.4526 96.5736 122.5575 106.9464 126.8898 102.6008 85.7364 108.8591 104.8366 108.1698 104.9789 102.8187 87.7604 124.4108 110.4186 107.0725 122.1154 98.2422 102.1114 105.1278 95.3834 124.4501 97.2955 106.4441 101.3471 125.9292 97.8106 108.9593 105.6454 166.8615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 7 7 7 9 13 15 1 13 9 15 1 7 7 7 9 13 15 1 13 9 3 6 8 11 12 14 16 20 21 23 27 3 6 8 11 12 14 16 20 21 23 17 17 19 22 13 25 17 19 19 22 25 17 17 19 22 13 25 17 19 19 22 4 2 3 4 6 1 5 6 4 1 7 4 2 3 4 6 1 5 6 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.6406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.2125 171.7757 177.1728 170.5166 179.1545 175.533 172.1596 179.7165 166.3639 181.3672 167.3783 172.5762 180.8332 171.619 185.969 191.1746 180.7601 179.9265 171.4214 177.5301 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 D59 D60 D61 D62 D63 D64 2 2 2 20 20 20 2 2 3 3 8 8 8 11 11 11 6 6 11 11 6 6 6 8 8 8 10 10 10 23 23 23 10 10 10 12 12 12 5 5 12 12 14 14 5 5 12 12 21 21 4 4 4 27 27 27 4 4 16 16 11 23 24 14 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 22 22 22 25 17 17 17 17 17 17 19 19 19 19 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 25 25 25 25 26 26 26 26 6 16 18 6 16 18 8 21 8 21 3 16 18 3 16 18 20 21 20 21 23 24 26 23 24 26 5 14 21 5 14 21 11 24 26 11 24 26 8 20 8 20 8 20 26 27 26 27 26 27 3 6 18 3 6 18 14 26 14 26 25 25 25 22 -98.6844 151.3082 22.5988 13.4283 -96.5792 134.7114 102.2679 -154.1974 -5.8088 97.726 -13.9925 75.6852 -146.1308 -120.9801 -31.3023 106.8816 9.995 -96.8323 120.0 13.1727 141.1063 -105.5553 39.3638 39.6601 152.9985 -62.0824 116.6818 -124.4961 -16.1718 -137.4111 -18.5889 89.7353 26.1054 -102.327 123.383 -79.6999 151.8677 17.5776 174.8211 73.9099 -57.528 -158.4392 43.7028 -57.2084 148.9602 -102.9328 19.2277 127.3347 -68.0759 40.0311 -17.0603 -119.6456 113.2306 95.726 -6.8593 -133.9831 41.1407 145.7184 -70.4166 34.1611 72.0051 -25.0118 -145.143 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0256016993 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6182,-2.2471,-1.8431;2.465,-2.1869,-2.295;1.0787,-1.5345,-2.2413;-1.7186,-2.2003,-1.4216;-.334,-1.64,2.8175;.4905,.5706,-2.0487;1.2112,1.5111,-.8772;1.5661,.7753,-.3298;.4459,1.6297,2.8995;1.3413,1.746,2.565;.453,1.8576,-.3683;.2684,.6732,2.7745;-.1265,-.952,2.1778;-.969,-.7562,1.6899;-2.0986,-1.3403,-1.6265;-1.3607,-.8485,-2.044;.0905,-.1011,-2.663;.153,.2646,-3.5508;2.0719,-.7298,.4742;1.9374,-1.3302,-.2849;1.3174,-.8996,1.0673;-.959,2.2974,.6799;-.4912,2.1671,1.5377;-1.2861,3.2023,.6899;-2.2995,-.1916,.8436;-2.0003,.7269,.724;-2.2411,-.5955,-.0506; 0.000000 0.961760 0.000000 0.978515 1.533106 0.000000 3.363617 4.273835 2.989952 0.000000 5.089321 5.854187 5.253467 4.494565 0.000000 3.041943 3.400412 2.194192 3.598718 5.407987 0.000000 3.901677 4.154166 3.339836 4.759698 5.095864 1.666322 0.000000 3.380493 3.666619 3.037573 4.564575 4.398795 2.038052 0.983400 0.000000 6.236661 6.754636 6.069647 6.166461 3.362360 5.060455 3.855239 3.523217 0.000000 5.954270 6.352133 5.825116 6.389784 3.786215 4.836519 3.452628 3.061481 0.962910 0.000000 4.514580 4.910984 3.925062 4.721377 4.796047 2.116942 0.976677 1.553085 3.275781 3.066949 0.000000 5.627867 6.221339 5.539820 5.460096 2.390750 4.829417 3.863384 3.366176 0.980748 1.531632 3.363684 0.000000 4.570473 5.314788 4.617445 4.129017 0.962100 4.534551 4.145986 3.483727 2.741029 3.095729 3.835669 1.775749 0.000000 4.625883 5.451510 4.500396 3.511214 1.567127 4.226996 4.060051 3.584901 3.026123 3.516334 3.618053 2.179663 0.993108 0.000000 3.831914 4.689347 3.241995 0.962275 4.790930 3.245416 4.432477 4.425743 5.981616 6.239159 4.280172 5.387585 4.302654 3.551852 0.000000 3.296999 4.060811 2.541639 1.530659 5.031433 2.332474 3.680217 3.760516 5.817510 5.939324 3.663351 5.309247 4.399771 3.755557 0.980151 0.000000 2.758920 3.181858 1.791383 3.036562 5.708290 0.994178 2.654106 2.896428 5.836342 5.684029 3.038602 5.495246 4.919817 4.527640 2.720681 1.745769 0.000000 3.372200 3.596107 2.410050 3.756610 6.664850 1.569657 3.134006 3.554255 6.599659 6.403894 3.571511 6.339564 5.863045 5.455823 3.368713 2.408435 0.962195 0.000000 2.806806 3.153719 3.001403 4.486039 3.479690 3.249147 2.754745 1.779708 3.754060 3.321871 3.166300 3.242320 2.790136 3.275090 4.709454 4.258932 3.763420 4.568559 0.000000 1.835928 2.247789 2.146363 3.926276 3.857541 2.969440 2.991863 2.138426 4.596295 4.235629 3.517484 4.019900 3.235432 3.560487 4.253169 3.768842 3.252261 4.048901 0.977170 0.000000 3.221265 3.778726 3.377429 4.135627 2.517679 3.543226 3.098980 2.195173 3.242490 3.040252 3.226515 2.547338 1.822343 2.374041 4.372593 4.105478 4.007216 4.902833 0.974630 1.548634 0.000000 5.801751 6.378277 5.231586 5.022210 4.523605 3.539522 2.784345 3.116515 2.710383 3.024748 1.812706 2.920938 3.673584 3.216306 4.455464 4.180660 4.246069 4.823677 4.288679 4.741291 3.943725 0.000000 5.946838 6.510428 5.517958 5.416471 4.019474 4.046617 3.026597 3.107629 1.738182 2.142573 2.149511 2.082824 3.204858 2.965969 4.989791 4.762238 4.809270 5.470638 4.011549 4.631559 3.591228 0.985765 0.000000 6.674342 7.212690 6.051567 5.816611 5.374026 4.193093 3.398871 3.881400 3.217914 3.541161 2.439750 3.627379 4.562444 4.095070 5.163406 4.887598 4.903976 5.355813 5.175302 5.646648 4.872964 0.962194 1.556356 0.000000 5.176084 6.044207 4.767846 3.082785 3.139583 4.090263 4.264432 4.153865 3.883363 4.469091 3.639232 3.327190 2.660811 1.674789 2.731591 3.106699 4.244614 5.053121 4.419880 4.530065 3.692291 2.831758 3.052056 3.545240 0.000000 5.341220 6.127290 4.836065 3.640251 3.572353 3.730457 3.673252 3.719201 3.395856 3.949001 2.913816 3.058560 2.905772 2.048448 3.131756 3.248545 4.065568 4.808799 4.332183 4.555849 3.710905 1.884885 2.239160 2.576538 0.973380 0.000000 4.564528 5.451346 4.086796 2.174393 3.599116 3.579615 4.127907 4.056090 4.568815 5.015734 3.657414 3.986018 3.092587 2.161725 1.748898 2.193873 3.536333 4.327039 4.346897 4.249083 3.742292 3.247525 3.635501 3.985399 0.982939 1.551366 0.000000 H18O9 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 0 143.9946 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0.5671111 0.5198334 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 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= 306 RedAO= T EigKep= 2.43D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 6.00469782e-01 -3.46203655e-01 6.80861753e-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 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 -0.000927611 -0.001973590 0.002565007 0.003373027 -0.000832002 -0.001739428 -0.002069298 0.002301175 -0.001344939 0.000553036 -0.003658476 0.000327397 -0.000264489 -0.002114502 0.001761118 0.000296914 0.000678495 -0.000235308 0.001879966 0.001239952 -0.001330208 0.000375060 -0.000778310 0.000939670 -0.000855268 0.001417264 0.001557551 0.003124566 0.001031162 -0.000262256 -0.001951953 0.001289581 0.001393757 -0.000523110 -0.002644178 -0.000546835 0.001819301 0.000776425 -0.000361495 -0.000419645 -0.000267934 0.000227241 -0.003107979 0.000456155 0.000249500 0.002410658 0.001247206 -0.001472214 -0.000672872 -0.001458692 0.000222465 -0.000077717 0.000818707 -0.002593515 0.002777459 0.001328335 0.000545504 -0.000077127 -0.001688072 -0.001829599 -0.002450951 -0.000190691 0.002692661 -0.000960581 -0.002157822 -0.001214459 0.000369819 0.000293073 0.001234797 -0.001296552 0.002700559 -0.000295166 -0.002123947 -0.000604274 0.001232607 0.001313374 0.003236002 -0.000318373 -0.000514079 -0.000445546 -0.001405480 0.003658476 0.001577148 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.326639100749 -688.326639577955 -0.000000477206 -688.326639573887 0.000000004067 -688.326639586275 -0.000000012388 -688.326639586372 -0.000000000097 -688.326639586387 -0.000000000015 -688.326639586 6 6.859591824116e+02 -2.827778509175e+03 8.533951217471e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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) PT10250.100S Sat Oct 1 15:40:54 2022 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 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 -0.731803 0.312974 0.413072 0.303265 0.346272 0.421556 -0.764967 0.379081 -0.696242 0.308587 0.399053 0.396754 -0.774549 0.406422 -0.715716 0.412142 -0.780939 0.343455 -0.803681 0.405326 0.408216 -0.766526 0.415787 0.346581 -0.776429 0.352517 0.439792 -0.00000 -19.12952 -19.12931 -19.12822 -19.12516 -19.12366 -19.12278 -19.11334 -19.11269 -19.11140 -1.02822 -1.02353 -1.01681 -1.01328 -1.00834 -1.00717 -1.00099 -0.99278 -0.98919 -0.54772 -0.54480 -0.53843 -0.53078 -0.52969 -0.52837 -0.52508 -0.52236 -0.51948 -0.43628 -0.43102 -0.41999 -0.40649 -0.40346 -0.39295 -0.38529 -0.38058 -0.36772 -0.33090 -0.32849 -0.32731 -0.32461 -0.32271 -0.32230 -0.31868 -0.31574 -0.31185 0.00341 0.03311 0.04953 0.05230 0.07180 0.07388 0.08982 0.10367 0.10951 0.11994 0.12084 0.13157 0.13547 0.13995 0.14597 0.15551 0.16059 0.16565 0.17487 0.18451 0.18770 0.19802 0.19881 0.20341 0.20793 0.21288 0.22227 0.22352 0.23877 0.24082 0.25043 0.25329 0.25735 0.26164 0.26407 0.27118 0.27350 0.27895 0.28499 0.28627 0.29040 0.29474 0.29941 0.30248 0.31067 0.32971 0.36460 0.38539 0.41768 0.43212 0.45074 0.46160 0.47738 0.49580 0.50832 0.51751 0.54105 0.54520 0.54912 0.56761 0.57305 0.57980 0.58768 0.59588 0.60212 0.61947 0.63311 0.64052 0.65306 0.66581 0.67311 0.67798 0.92727 0.93665 0.94768 0.95803 0.96904 0.97613 0.98362 1.00254 1.01364 1.01882 1.02726 1.03647 1.04983 1.05463 1.06113 1.06975 1.07423 1.07932 1.08740 1.08865 1.09897 1.10421 1.11788 1.11999 1.13014 1.13318 1.13888 1.22641 1.23661 1.26173 1.27267 1.28152 1.28706 1.30633 1.31597 1.31797 1.33209 1.33566 1.34709 1.35434 1.37079 1.39991 1.40348 1.40430 1.42064 1.43016 1.44926 1.45321 1.46686 1.47974 1.51699 1.53088 1.54971 1.56791 1.57274 1.59359 1.60129 1.61407 1.62730 1.64730 1.67082 1.68814 1.70545 1.71303 1.74120 1.75890 1.77079 1.78121 1.79953 1.81093 1.82449 1.84942 2.02123 2.03036 2.03991 2.04926 2.05676 2.06414 2.21197 2.22116 2.23875 2.28089 2.31128 2.33255 2.34453 2.35603 2.40853 2.41249 2.44541 2.46101 2.54176 2.55273 2.55837 2.58818 2.60347 2.61984 2.67972 2.70013 2.70613 2.72145 2.72490 2.76173 2.77264 2.77714 2.80670 2.81509 2.85250 2.85788 3.06116 3.07190 3.07841 3.08266 3.08909 3.10039 3.11058 3.11835 3.12643 3.12927 3.14351 3.14856 3.16185 3.16888 3.17721 3.18340 3.20667 3.21063 3.29082 3.31055 3.31113 3.31915 3.32344 3.33012 3.34741 3.35899 3.36227 3.68324 3.69598 3.70282 3.71203 3.71794 3.73198 3.73999 3.75282 3.77073 3.89289 3.90121 3.91615 3.92542 3.92820 3.93886 3.94804 3.95433 3.95880 4.99872 5.00983 5.01883 5.02209 5.02420 5.03027 5.03564 5.04801 5.05585 5.35508 5.37258 5.39169 5.41709 5.43847 5.45546 5.46719 5.48044 5.51561 5.63660 5.64121 5.65270 5.65914 5.67872 5.68914 5.72632 5.75458 5.77021 49.87761 49.88696 49.90184 49.91379 49.91762 49.92952 49.93699 49.95171 49.97412 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 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 -0.735663 0.322545 0.403180 0.306859 0.353035 0.415028 -0.771535 0.378709 -0.702959 0.311058 0.399897 0.396245 -0.763335 0.396139 -0.723278 0.408543 -0.767772 0.348627 -0.794600 0.405489 0.397741 -0.762002 0.408810 0.352028 -0.782369 0.367287 0.432293 -0.00000 8.80058461e-01 -2.71774755e-01 4.89432926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2369 -0.6908 1.2440 2.6511 -49.4013 -74.3094 -52.7618 -5.8968 2.9396 9.2913 9.4229 -15.4853 6.0624 -5.8968 2.9396 9.2913 83.7508 -24.3392 -28.7633 -2.9064 -12.5666 38.1569 -10.4599 13.5271 24.4022 -13.6894 -1494.7560 -955.1285 -534.0954 -127.3407 39.6282 -85.3556 57.1257 51.4422 64.2824 -312.4411 -238.9282 -237.8207 30.7615 -32.4605 27.7815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3266396 4.369E-9 1.163E-5 -12.7993281,5.6738654,7.1254628,-4.899483,-4.9272863,-1.0048833 C01 [X(H18O9)] 0.4736613 -0.0713958 -0.9265294 -0.000014223 -0.000011175 -0.000015605 0.000008909 -0.000002351 0.000009323 0.000019183 -0.000015815 0.000012259 -0.000001368 -0.000002233 -0.000007018 -0.000003068 -0.000006509 0.000001438 0.000002990 0.000002484 0.000006553 -0.000003086 0.000008468 -0.000002883 0.000009981 -0.000018087 0.000012648 0.000016210 -0.000000744 0.000013958 0.000004013 -0.000000531 0.000007960 0.000028810 -0.000005655 -0.000018495 -0.000009679 0.000005429 -0.000010225 -0.000020823 0.000003659 0.000007046 -0.000008822 -0.000000521 -0.000008530 -0.000014948 -0.000005323 0.000002706 0.000032972 0.000026461 -0.000020686 -0.000014471 -0.000000799 0.000003908 -0.000000710 -0.000000353 -0.000007783 -0.000002713 0.000005376 0.000006457 -0.000000975 0.000000278 -0.000001425 -0.000000567 -0.000004087 0.000005446 -0.000007657 0.000016364 0.000020136 -0.000008116 -0.000005380 -0.000002126 -0.000000925 0.000007273 -0.000001958 -0.000015015 0.000007593 0.000023666 0.000008124 -0.000016163 -0.000028395 -0.000004025 0.000012341 -0.000008376 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.535,-2.2855,-1.7457;2.3436,-2.4839,-2.2336;1.101,-1.5641,-2.2489;-1.818,-2.239,-1.6429;-.2872,-1.6656,2.8937;.4919,.5932,-2.1652;1.0902,1.5608,-.8693;1.4558,.8308,-.3205;.5584,1.6485,2.9179;1.4571,1.7778,2.5891;.3278,1.8995,-.3591;.3824,.6903,2.7921;-.0931,-.9576,2.2679;-.9234,-.79,1.7551;-2.0638,-1.3112,-1.7452;-1.282,-.8885,-2.1639;.1799,-.1098,-2.7901;.222,.2625,-3.679;2.0514,-.6724,.4979;1.9108,-1.3,-.2414;1.3311,-.8598,1.1323;-1.0422,2.3381,.7924;-.5113,2.2252,1.6149;-1.45,3.2107,.8481;-2.2377,-.1967,.7941;-1.9365,.7304,.7148;-2.169,-.5758,-.1094; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF80 water EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.535,-2.2855,-1.7457;2.3436,-2.4839,-2.2336;1.101,-1.5641,-2.2489;-1.818,-2.239,-1.6429;-.2872,-1.6656,2.8937;.4919,.5932,-2.1652;1.0902,1.5608,-.8693;1.4558,.8308,-.3205;.5584,1.6485,2.9179;1.4571,1.7778,2.5891;.3278,1.8995,-.3591;.3824,.6903,2.7921;-.0931,-.9576,2.2679;-.9234,-.79,1.7551;-2.0638,-1.3112,-1.7452;-1.282,-.8885,-2.1639;.1799,-.1098,-2.7901;.222,.2625,-3.679;2.0514,-.6724,.4979;1.9108,-1.3,-.2414;1.3311,-.8598,1.1323;-1.0422,2.3381,.7924;-.5113,2.2252,1.6149;-1.45,3.2107,.8481;-2.2377,-.1967,.7941;-1.9365,.7304,.7148;-2.169,-.5757,-.1094; Optimization 9Agua-solo CONF80 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/CONF80/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 3 4 5 6 6 7 7 8 9 9 9 11 12 13 13 14 15 15 16 17 19 19 22 22 22 25 25 2 3 20 17 15 13 7 17 8 11 19 10 12 23 22 13 14 21 25 16 27 17 18 20 21 23 24 26 26 27 0.965 0.9808 1.8373 1.8045 0.9652 0.9646 1.7244 0.991 0.9838 0.9778 1.8122 0.9657 0.9823 1.7817 1.8426 1.7934 0.9902 1.8242 1.7329 0.9825 1.7966 1.7708 0.9647 0.9799 0.9779 0.9854 0.9649 1.8413 0.9781 0.9822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 8 10 10 12 5 5 5 12 12 14 4 4 16 3 3 3 6 6 16 8 8 20 11 11 11 23 23 24 14 14 26 22 1 1 1 7 7 7 9 9 9 13 13 13 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 3 20 20 8 11 11 12 23 23 12 14 21 14 21 21 16 27 27 6 16 18 16 18 18 20 21 21 23 24 26 24 26 26 26 27 27 25 105.2289 110.6576 96.6609 97.5697 108.4161 104.8195 104.6967 105.4526 96.5736 122.5575 106.9464 126.8898 102.6008 85.7364 108.8591 104.8366 108.1698 104.9789 102.8187 87.7604 124.4108 110.4186 107.0725 122.1154 98.2422 102.1114 105.1278 95.3834 124.4501 97.2955 106.4441 101.3471 125.9292 97.8106 108.9593 105.6454 166.8615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 7 7 7 9 13 15 1 13 9 15 1 7 7 7 9 13 15 1 13 9 15 3 6 8 11 12 14 16 20 21 23 27 3 6 8 11 12 14 16 20 21 23 27 17 17 19 22 13 25 17 19 19 22 25 17 17 19 22 13 25 17 19 19 22 25 4 2 3 4 6 1 5 6 4 1 7 4 2 3 4 6 1 5 6 4 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.6406 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.2125 171.7757 177.1728 170.5166 179.1545 175.533 172.1596 179.7165 166.3639 181.3672 167.3783 172.5762 180.8332 171.619 185.969 191.1746 180.7601 179.9265 171.4214 177.5301 180.8111 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 D59 D60 D61 D62 D63 D64 D65 2 2 2 20 20 20 2 2 3 3 8 8 8 11 11 11 6 6 11 11 6 6 6 8 8 8 10 10 10 23 23 23 10 10 10 12 12 12 5 5 12 12 14 14 5 5 12 12 21 21 4 4 4 27 27 27 4 4 16 16 11 23 24 14 27 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 22 22 22 25 25 17 17 17 17 17 17 19 19 19 19 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 13 13 13 13 13 13 22 22 22 22 22 22 19 19 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 25 25 25 25 26 26 26 26 26 6 16 18 6 16 18 8 21 8 21 3 16 18 3 16 18 20 21 20 21 23 24 26 23 24 26 5 14 21 5 14 21 11 24 26 11 24 26 8 20 8 20 8 20 26 27 26 27 26 27 3 6 18 3 6 18 14 26 14 26 25 25 25 22 22 -98.6844 151.3082 22.5988 13.4283 -96.5792 134.7114 102.2679 -154.1974 -5.8088 97.726 -13.9925 75.6852 -146.1308 -120.9801 -31.3023 106.8816 9.995 -96.8323 120.0 13.1727 141.1063 -105.5553 39.3638 39.6601 152.9985 -62.0824 116.6818 -124.4961 -16.1718 -137.4111 -18.5889 89.7353 26.1054 -102.327 123.383 -79.6999 151.8677 17.5776 174.8211 73.9099 -57.528 -158.4392 43.7028 -57.2084 148.9602 -102.9328 19.2277 127.3347 -68.0759 40.0311 -17.0603 -119.6456 113.2306 95.726 -6.8593 -133.9831 41.1407 145.7184 -70.4166 34.1611 72.0051 -25.0118 -145.143 1.1035 -111.1665 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00017 0.00051 0.00083 0.00093 0.00105 0.00114 0.00138 0.00188 0.00246 0.00273 0.00322 0.00338 0.00364 0.00385 0.00499 0.00502 0.00518 0.00543 0.00636 0.00675 0.00686 0.00755 0.00789 0.00949 0.00975 0.00996 0.01072 0.01086 0.01154 0.01194 0.01206 0.01240 0.01298 0.01339 0.01360 0.01392 0.01444 0.01479 0.01531 0.01630 0.01647 0.01680 0.01733 0.01765 0.01844 0.01879 0.02021 0.02162 0.03829 0.04233 0.04393 0.04567 0.04870 0.05238 0.05421 0.06273 0.06527 0.37422 0.39337 0.40458 0.42388 0.43926 0.44269 0.44626 0.45326 0.45578 0.45967 0.46629 0.47666 0.52570 0.52629 0.52688 0.52788 0.52856 0.52866 Angle between quadratic step and forces= 72.68 degrees. 1 2 3 0.00163370 0.00000230 0.00000000 0.00000195 0.00000072 0.00000072 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 A55 A56 A57 A58 A59 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 D59 D60 D61 D62 D63 D64 D65 1.82355 1.85345 3.47193 3.41001 1.82404 1.82289 3.25871 1.87266 1.85904 1.84783 3.42462 1.82482 1.85636 3.36700 3.48196 3.38910 1.87120 3.44720 3.27468 1.85663 3.39502 3.34625 1.82298 1.85181 1.84802 1.86218 1.82335 3.47956 1.84827 1.85615 1.83659 1.93134 1.68705 1.70291 1.89222 1.82945 1.82730 1.84050 1.68553 2.13903 1.86657 2.21464 1.79072 1.49638 1.89995 1.82974 1.88792 1.83223 1.79453 1.53171 2.17138 1.92717 1.86877 2.13132 1.71465 1.78218 1.83483 1.66475 2.17206 1.69813 1.85780 1.76884 2.19788 1.70712 1.90170 1.84386 2.91228 3.04805 2.98822 2.99805 3.09225 2.97608 3.12684 3.06363 3.00475 3.13664 2.90360 3.16545 2.92130 3.01202 3.15613 2.99532 3.24577 3.33663 3.15486 3.14031 2.99187 3.09849 3.15575 -1.72237 2.64083 0.39442 0.23437 -1.68563 2.35116 1.78491 -2.69125 -0.10138 1.70564 -0.24422 1.32096 -2.55046 -2.11150 -0.54633 1.86544 0.17444 -1.69004 2.09439 0.22991 2.46277 -1.84229 0.68703 0.69220 2.67033 -1.08354 2.03648 -2.17287 -0.28225 -2.39828 -0.32444 1.56618 0.45563 -1.78594 2.15344 -1.39103 2.65059 0.30679 3.05120 1.28997 -1.00405 -2.76529 0.76276 -0.99847 2.59985 -1.79652 0.33559 2.22241 -1.18815 0.69868 -0.29776 -2.08821 1.97625 1.67073 -0.11972 -2.33845 0.71804 2.54327 -1.22900 0.59622 1.25673 -0.43654 -2.53322 0.01926 -1.94022 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00011 0.00084 0.00143 0.00000 0.00000 0.00025 -0.00001 0.00009 -0.00013 -0.00090 -0.00000 -0.00005 0.00121 0.00234 0.00053 -0.00003 0.00030 0.00032 0.00019 0.00019 -0.00162 0.00002 -0.00001 0.00001 -0.00009 0.00001 0.00078 -0.00003 0.00001 -0.00001 -0.00177 -0.00047 -0.00019 0.00044 -0.00005 0.00009 0.00051 -0.00108 0.00085 0.00009 -0.00112 0.00113 -0.00092 0.00033 0.00005 0.00065 0.00007 0.00015 0.00190 0.00149 -0.00043 -0.00001 -0.00265 0.00021 0.00025 0.00015 -0.00006 0.00092 -0.00066 -0.00007 0.00075 -0.00066 -0.00054 -0.00063 -0.00009 0.00011 -0.00085 -0.00031 0.00008 -0.00066 0.00065 -0.00027 0.00069 0.00013 0.00079 0.00025 -0.00045 -0.00039 0.00030 0.00017 -0.00067 0.00035 0.00031 -0.00009 0.00081 -0.00031 0.00016 0.00031 0.00410 0.00429 0.00547 0.00186 0.00205 0.00323 -0.00206 -0.00164 -0.00144 -0.00103 -0.00213 -0.00014 -0.00398 -0.00209 -0.00010 -0.00394 0.00162 0.00137 0.00204 0.00178 -0.00096 -0.00074 -0.00163 -0.00057 -0.00035 -0.00124 -0.00130 0.00027 0.00046 -0.00100 0.00057 0.00076 -0.00042 -0.00136 -0.00108 -0.00030 -0.00125 -0.00097 -0.00082 -0.00125 -0.00127 -0.00170 -0.00044 -0.00088 0.00209 0.00162 0.00025 -0.00023 0.00093 0.00046 0.00004 -0.00079 0.00219 0.00096 0.00013 0.00311 0.00007 -0.00099 -0.00019 -0.00126 0.00822 0.00831 0.00811 -0.00753 -0.00663 0.00002 -0.00011 0.00084 0.00143 0.00000 0.00000 0.00025 -0.00001 0.00009 -0.00013 -0.00090 -0.00000 -0.00005 0.00121 0.00234 0.00053 -0.00003 0.00030 0.00032 0.00019 0.00019 -0.00162 0.00002 -0.00001 0.00001 -0.00009 0.00001 0.00077 -0.00003 0.00001 -0.00001 -0.00177 -0.00047 -0.00019 0.00044 -0.00005 0.00009 0.00051 -0.00108 0.00084 0.00009 -0.00112 0.00113 -0.00092 0.00033 0.00005 0.00065 0.00007 0.00015 0.00190 0.00149 -0.00043 -0.00001 -0.00266 0.00021 0.00025 0.00015 -0.00006 0.00092 -0.00066 -0.00007 0.00075 -0.00066 -0.00054 -0.00063 -0.00009 0.00011 -0.00085 -0.00031 0.00008 -0.00066 0.00065 -0.00027 0.00069 0.00013 0.00079 0.00025 -0.00045 -0.00039 0.00030 0.00017 -0.00067 0.00035 0.00031 -0.00009 0.00082 -0.00031 0.00016 0.00031 0.00410 0.00429 0.00547 0.00186 0.00205 0.00323 -0.00206 -0.00164 -0.00145 -0.00103 -0.00213 -0.00014 -0.00398 -0.00209 -0.00010 -0.00395 0.00162 0.00137 0.00204 0.00178 -0.00096 -0.00074 -0.00163 -0.00057 -0.00035 -0.00124 -0.00130 0.00027 0.00046 -0.00100 0.00057 0.00076 -0.00042 -0.00136 -0.00108 -0.00030 -0.00125 -0.00097 -0.00082 -0.00125 -0.00127 -0.00170 -0.00044 -0.00088 0.00209 0.00162 0.00025 -0.00023 0.00093 0.00046 0.00004 -0.00079 0.00219 0.00096 0.00013 0.00311 0.00007 -0.00099 -0.00019 -0.00126 0.00822 0.00831 0.00811 -0.00753 -0.00663 1.82357 1.85334 3.47277 3.41144 1.82405 1.82290 3.25896 1.87266 1.85913 1.84770 3.42372 1.82482 1.85631 3.36821 3.48430 3.38963 1.87118 3.44750 3.27500 1.85682 3.39521 3.34462 1.82300 1.85180 1.84803 1.86209 1.82336 3.48034 1.84825 1.85616 1.83658 1.92957 1.68659 1.70272 1.89266 1.82940 1.82739 1.84101 1.68445 2.13988 1.86665 2.21353 1.79186 1.49546 1.90028 1.82979 1.88857 1.83230 1.79467 1.53361 2.17287 1.92674 1.86875 2.12866 1.71486 1.78243 1.83498 1.66469 2.17299 1.69747 1.85773 1.76959 2.19722 1.70658 1.90106 1.84377 2.91239 3.04720 2.98791 2.99813 3.09159 2.97673 3.12656 3.06432 3.00488 3.13744 2.90385 3.16501 2.92091 3.01232 3.15630 2.99465 3.24612 3.33694 3.15477 3.14112 2.99155 3.09865 3.15606 -1.71827 2.64512 0.39989 0.23622 -1.68357 2.35439 1.78286 -2.69289 -0.10283 1.70461 -0.24635 1.32081 -2.55445 -2.11359 -0.54643 1.86149 0.17606 -1.68867 2.09643 0.23169 2.46181 -1.84303 0.68540 0.69163 2.66998 -1.08478 2.03518 -2.17260 -0.28179 -2.39927 -0.32387 1.56694 0.45521 -1.78730 2.15236 -1.39133 2.64934 0.30582 3.05039 1.28872 -1.00532 -2.76699 0.76231 -0.99935 2.60194 -1.79490 0.33583 2.22218 -1.18721 0.69914 -0.29772 -2.08900 1.97844 1.67170 -0.11959 -2.33534 0.71811 2.54227 -1.22920 0.59496 1.26494 -0.42823 -2.52511 0.01173 -1.94685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.009433 0.001634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.349903e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 600.1122101558 27 27 27 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) -0.0250282911 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964984 0.000000 0.980803 1.546090 0.000000 3.354929 4.210494 3.056670 0.000000 5.022822 5.820591 5.327559 4.822080 0.000000 3.090439 3.591877 2.243152 3.691846 5.594732 0.000000 3.969948 4.448814 3.415926 4.847126 5.144575 1.724432 0.000000 3.427680 3.928732 3.095155 4.678700 4.427296 2.094853 0.983763 0.000000 6.178971 6.841122 6.108221 6.446723 3.420378 5.191871 3.825290 3.458482 0.000000 5.941998 6.496590 5.890740 6.691062 3.871980 4.993793 3.484526 3.059826 0.965653 0.000000 4.571026 5.175979 4.020602 4.835221 4.865049 2.234997 0.977830 1.554357 3.294664 3.159445 0.000000 5.547568 6.259276 5.568610 5.752479 2.451309 4.959392 3.829362 3.295446 0.982344 1.542340 3.375652 0.000000 4.530276 5.341383 4.711134 4.462217 0.964634 4.732796 4.193382 3.506760 2.763834 3.160486 3.904016 1.793434 0.000000 4.531713 5.427008 4.552934 3.800799 1.570934 4.391476 4.058123 3.549084 3.081261 3.599444 3.642646 2.229737 0.990197 0.000000 3.728397 4.586870 3.214593 0.965241 4.980085 3.214784 4.354709 4.359565 6.113920 6.381595 4.236679 5.529612 4.484835 3.718104 0.000000 3.172049 3.961694 2.478319 1.543582 5.212720 2.311277 3.647228 3.721493 5.970554 6.099371 3.690700 5.461137 4.589001 3.936597 0.982489 0.000000 2.767791 3.259980 1.804500 3.137080 5.911325 0.990970 2.703539 2.934534 5.984614 5.842064 3.157315 5.642817 5.135807 4.726398 2.751276 1.770759 0.000000 3.457436 3.759376 2.480790 3.816435 6.868573 1.572876 3.214677 3.622834 6.749316 6.565887 3.703067 6.487193 6.078977 5.652411 3.382511 2.425377 0.964680 0.000000 2.811221 3.290581 3.040300 4.691476 3.492145 3.335558 2.789365 1.812231 3.670409 3.275604 3.212481 3.147307 2.795201 3.231739 4.730236 4.271254 3.824942 4.654869 0.000000 1.837264 2.357468 2.180724 4.092671 3.846201 3.049328 3.041730 2.180282 4.528106 4.205988 3.571633 3.936882 3.229451 3.504133 4.249623 3.749558 3.302798 4.136524 0.979938 0.000000 3.218296 3.871935 3.461403 4.418259 2.524029 3.699827 3.150183 2.232533 3.174421 3.015770 3.293105 2.461217 1.824179 2.340055 4.473211 4.206429 4.156065 5.063450 0.977930 1.554610 0.000000 5.870378 6.623506 5.391562 5.242294 4.584207 3.761002 2.812825 3.122547 2.748637 3.128651 1.842573 2.956913 3.733552 3.275030 4.560708 4.382644 4.507712 5.089164 4.326657 4.798367 3.996795 0.000000 5.985597 6.718339 5.646799 5.678803 4.101665 4.237763 3.029364 3.091858 1.781740 2.241413 2.169523 2.130807 3.275875 3.046425 5.119183 4.956578 5.033234 5.693440 4.026302 4.662535 3.625519 0.985421 0.000000 6.771064 7.504464 6.236816 6.003318 5.414336 4.438787 3.481987 3.933666 3.279927 3.679064 2.517436 3.672757 4.607811 4.135906 5.248796 5.089608 5.188379 5.655367 5.240369 5.729659 4.938075 0.964876 1.562162 0.000000 5.004746 5.948677 4.719783 3.207153 3.220322 4.102727 4.114707 3.992560 3.966551 4.557678 3.507986 3.412285 2.711170 1.732886 2.778554 3.184618 4.324241 5.125465 4.325618 4.415864 3.645669 2.802599 3.085392 3.497732 0.000000 5.215519 6.110986 4.824365 3.793424 3.634359 3.769688 3.515643 3.548222 3.452642 4.015764 2.765347 3.113485 2.942713 2.102419 3.199388 3.366939 4.179669 4.917754 4.233034 4.454071 3.657936 1.841305 2.252877 2.531084 0.978065 0.000000 4.395460 5.340055 4.030680 2.289293 3.707746 3.559892 3.970435 3.893839 4.642228 5.096021 3.524624 4.065816 3.179085 2.252482 1.796568 2.259507 3.594480 4.377405 4.264959 4.145638 3.724671 3.251666 3.683219 3.971318 0.982231 1.561905 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7894,-1.5145,-.7352;3.3863,-2.2239,-.4675;2.8231,-.8602,-.0054;2.3555,1.6922,-1.621;-1.695,-.6338,-2.8193;1.6205,.0989,1.6273;.0794,-.574,2.0092;.004,-1.1739,1.2332;-3.2815,-.8488,.2032;-2.9759,-1.6187,.6994;-.6021,.1117,1.8624;-2.7137,-.8272,-.5982;-1.4884,-.5591,-1.88;-1.2092,.3773,-1.7195;1.9592,2.1184,-.851;2.1853,1.533,-.0951;2.4788,.4031,1.2363;3.0645,.6184,1.972;.1023,-2.1922,-.2627;1.0383,-2.0147,-.4922;-.4209,-1.6687,-.902;-1.9447,1.2633,1.3464;-2.547,.559,1.0115;-2.4656,1.8017,1.9545;-.8014,1.9506,-1.1184;-1.1648,1.8465,-.2163;.1728,2.0068,-1.0066; 0.8703981 0.5671111 0.5198334 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= 306 RedAO= T EigKep= 2.43D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 315 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326639586373 -688.326639586 1 6.859591768065e+02 -2.827778490615e+03 8.533951087921e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8236 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1118952196. 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= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.40D-14 1.19D-09 XBig12= 3.86D+01 1.20D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.40D-14 1.19D-09 XBig12= 1.15D+00 1.42D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.29D-02 1.34D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.44D-05 4.49D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.19D-08 1.79D-05. 50 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 5.05D-11 5.40D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 3.79D-14 3.10D-08. 3 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 4.28D-17 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 462 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 100.837 0.915 98.020 -1.370 1.718 98.259 92.736 -0.045 90.481 -0.994 1.787 92.437 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4330.600S Sat Oct 1 15:49:57 2022 -19.12952 -19.12931 -19.12822 -19.12516 -19.12366 -19.12278 -19.11334 -19.11269 -19.11140 -1.02822 -1.02353 -1.01681 -1.01328 -1.00834 -1.00717 -1.00099 -0.99278 -0.98919 -0.54772 -0.54480 -0.53843 -0.53078 -0.52969 -0.52837 -0.52508 -0.52236 -0.51948 -0.43628 -0.43102 -0.41999 -0.40649 -0.40346 -0.39295 -0.38529 -0.38058 -0.36772 -0.33090 -0.32849 -0.32731 -0.32461 -0.32271 -0.32230 -0.31868 -0.31574 -0.31185 0.00341 0.03311 0.04953 0.05230 0.07180 0.07388 0.08982 0.10367 0.10951 0.11994 0.12084 0.13157 0.13547 0.13995 0.14597 0.15551 0.16059 0.16565 0.17487 0.18451 0.18770 0.19802 0.19881 0.20341 0.20793 0.21288 0.22227 0.22352 0.23877 0.24082 0.25043 0.25329 0.25735 0.26164 0.26407 0.27118 0.27350 0.27895 0.28499 0.28627 0.29040 0.29474 0.29941 0.30248 0.31067 0.32971 0.36460 0.38539 0.41768 0.43212 0.45074 0.46160 0.47738 0.49580 0.50832 0.51751 0.54105 0.54520 0.54912 0.56761 0.57305 0.57980 0.58768 0.59588 0.60212 0.61947 0.63311 0.64052 0.65306 0.66581 0.67311 0.67798 0.92727 0.93665 0.94768 0.95803 0.96904 0.97613 0.98362 1.00254 1.01364 1.01882 1.02726 1.03647 1.04983 1.05463 1.06113 1.06975 1.07423 1.07932 1.08740 1.08865 1.09897 1.10421 1.11788 1.11999 1.13014 1.13318 1.13888 1.22641 1.23661 1.26173 1.27267 1.28152 1.28706 1.30633 1.31597 1.31797 1.33209 1.33566 1.34709 1.35434 1.37079 1.39991 1.40348 1.40430 1.42064 1.43016 1.44926 1.45321 1.46686 1.47974 1.51699 1.53088 1.54971 1.56791 1.57274 1.59359 1.60129 1.61407 1.62730 1.64730 1.67082 1.68814 1.70545 1.71303 1.74120 1.75890 1.77079 1.78121 1.79953 1.81093 1.82449 1.84942 2.02123 2.03036 2.03991 2.04926 2.05676 2.06414 2.21197 2.22116 2.23875 2.28089 2.31128 2.33255 2.34453 2.35603 2.40853 2.41249 2.44541 2.46101 2.54176 2.55273 2.55837 2.58818 2.60347 2.61984 2.67972 2.70013 2.70613 2.72145 2.72490 2.76173 2.77264 2.77714 2.80670 2.81509 2.85250 2.85788 3.06116 3.07190 3.07841 3.08266 3.08909 3.10039 3.11058 3.11835 3.12643 3.12927 3.14351 3.14856 3.16185 3.16888 3.17721 3.18340 3.20667 3.21063 3.29082 3.31055 3.31113 3.31915 3.32344 3.33012 3.34741 3.35899 3.36227 3.68324 3.69598 3.70282 3.71203 3.71794 3.73198 3.73999 3.75282 3.77073 3.89289 3.90121 3.91615 3.92542 3.92820 3.93886 3.94804 3.95433 3.95880 4.99872 5.00983 5.01883 5.02209 5.02420 5.03027 5.03564 5.04801 5.05585 5.35508 5.37258 5.39169 5.41709 5.43847 5.45546 5.46719 5.48044 5.51561 5.63660 5.64121 5.65270 5.65914 5.67872 5.68914 5.72632 5.75458 5.77021 49.87761 49.88696 49.90184 49.91379 49.91762 49.92952 49.93699 49.95171 49.97412 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 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 -0.735663 0.322545 0.403180 0.306859 0.353035 0.415028 -0.771534 0.378709 -0.702959 0.311058 0.399897 0.396245 -0.763335 0.396139 -0.723278 0.408543 -0.767771 0.348627 -0.794600 0.405489 0.397741 -0.762002 0.408810 0.352028 -0.782369 0.367287 0.432293 -0.00000 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 -0.009938 0.007071 0.004344 -0.014161 -0.007876 -0.004117 0.008630 -0.001164 0.017211 -0.00000 8.80058446e-01 -2.71774796e-01 4.89433179e-01 1.00837479e+02 9.15271350e-01 9.80195839e+01 -1.37033773e+00 1.71754082e+00 9.82585571e+01 -8.8486 -5.2074 -0.0010 -0.0002 0.0007 13.6630 32.8522 36.9598 53.3277 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.4880 36.7542 53.3186 53.5763 57.1773 63.6311 69.3815 84.5243 87.5443 167.0969 172.8150 179.6024 190.8451 196.6963 202.2456 214.8068 216.8831 225.3573 229.4911 232.3662 236.6608 254.1925 260.9173 263.2179 276.1278 284.9428 304.2501 402.5856 404.7597 410.6310 434.2398 463.0051 479.6656 532.0625 568.7601 575.7897 586.8533 625.7370 660.1723 697.1325 714.3325 730.6189 741.5268 755.5048 791.7003 818.1571 877.2726 892.3238 1591.3771 1594.5079 1600.7537 1611.9018 1620.8633 1622.1772 1634.2975 1643.9982 1660.0628 3246.9537 3265.0552 3373.2102 3408.4998 3421.8761 3459.0930 3462.6873 3480.1123 3512.1411 3533.2609 3549.9073 3560.3377 3825.2986 3827.8494 3830.7821 3834.3277 3836.4443 3836.8072 5.8886 5.3066 6.2513 5.8802 5.7592 6.4813 6.3051 7.2817 7.3666 3.0845 2.9598 2.8354 2.3337 3.3681 3.9379 5.9352 5.5510 3.5895 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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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.535,-2.2855,-1.7457;2.3436,-2.4839,-2.2336;1.101,-1.5641,-2.2489;-1.818,-2.239,-1.6429;-.2872,-1.6656,2.8937;.4919,.5932,-2.1652;1.0902,1.5608,-.8693;1.4558,.8308,-.3205;.5584,1.6485,2.9179;1.4571,1.7778,2.5891;.3278,1.8995,-.3591;.3824,.6903,2.7921;-.0931,-.9576,2.2679;-.9234,-.79,1.7551;-2.0638,-1.3112,-1.7452;-1.282,-.8885,-2.1639;.1799,-.1098,-2.7901;.222,.2625,-3.679;2.0514,-.6724,.4979;1.9108,-1.3,-.2414;1.3311,-.8598,1.1323;-1.0422,2.3381,.7924;-.5113,2.2252,1.6149;-1.45,3.2107,.8481;-2.2377,-.1967,.7941;-1.9365,.7304,.7148;-2.169,-.5758,-.1094; Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.535,-2.2855,-1.7457;2.3436,-2.4839,-2.2336;1.101,-1.5641,-2.2489;-1.818,-2.239,-1.6429;-.2872,-1.6656,2.8937;.4919,.5932,-2.1652;1.0902,1.5608,-.8693;1.4558,.8308,-.3205;.5584,1.6485,2.9179;1.4571,1.7778,2.5891;.3278,1.8995,-.3591;.3824,.6903,2.7921;-.0931,-.9576,2.2679;-.9234,-.79,1.7551;-2.0638,-1.3112,-1.7452;-1.282,-.8885,-2.1639;.1799,-.1098,-2.7901;.222,.2625,-3.679;2.0514,-.6724,.4979;1.9108,-1.3,-.2414;1.3311,-.8598,1.1323;-1.0422,2.3381,.7924;-.5113,2.2252,1.6149;-1.45,3.2107,.8481;-2.2377,-.1967,.7941;-1.9365,.7304,.7148;-2.169,-.5757,-.1094; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF80 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 600.1122101558 27 27 27 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) -0.0250282911 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964984 0.000000 0.980803 1.546090 0.000000 3.354929 4.210494 3.056670 0.000000 5.022822 5.820591 5.327559 4.822080 0.000000 3.090439 3.591877 2.243152 3.691846 5.594732 0.000000 3.969948 4.448814 3.415926 4.847126 5.144575 1.724432 0.000000 3.427680 3.928732 3.095155 4.678700 4.427296 2.094853 0.983763 0.000000 6.178971 6.841122 6.108221 6.446723 3.420378 5.191871 3.825290 3.458482 0.000000 5.941998 6.496590 5.890740 6.691062 3.871980 4.993793 3.484526 3.059826 0.965653 0.000000 4.571026 5.175979 4.020602 4.835221 4.865049 2.234997 0.977830 1.554357 3.294664 3.159445 0.000000 5.547568 6.259276 5.568610 5.752479 2.451309 4.959392 3.829362 3.295446 0.982344 1.542340 3.375652 0.000000 4.530276 5.341383 4.711134 4.462217 0.964634 4.732796 4.193382 3.506760 2.763834 3.160486 3.904016 1.793434 0.000000 4.531713 5.427008 4.552934 3.800799 1.570934 4.391476 4.058123 3.549084 3.081261 3.599444 3.642646 2.229737 0.990197 0.000000 3.728397 4.586870 3.214593 0.965241 4.980085 3.214784 4.354709 4.359565 6.113920 6.381595 4.236679 5.529612 4.484835 3.718104 0.000000 3.172049 3.961694 2.478319 1.543582 5.212720 2.311277 3.647228 3.721493 5.970554 6.099371 3.690700 5.461137 4.589001 3.936597 0.982489 0.000000 2.767791 3.259980 1.804500 3.137080 5.911325 0.990970 2.703539 2.934534 5.984614 5.842064 3.157315 5.642817 5.135807 4.726398 2.751276 1.770759 0.000000 3.457436 3.759376 2.480790 3.816435 6.868573 1.572876 3.214677 3.622834 6.749316 6.565887 3.703067 6.487193 6.078977 5.652411 3.382511 2.425377 0.964680 0.000000 2.811221 3.290581 3.040300 4.691476 3.492145 3.335558 2.789365 1.812231 3.670409 3.275604 3.212481 3.147307 2.795201 3.231739 4.730236 4.271254 3.824942 4.654869 0.000000 1.837264 2.357468 2.180724 4.092671 3.846201 3.049328 3.041730 2.180282 4.528106 4.205988 3.571633 3.936882 3.229451 3.504133 4.249623 3.749558 3.302798 4.136524 0.979938 0.000000 3.218296 3.871935 3.461403 4.418259 2.524029 3.699827 3.150183 2.232533 3.174421 3.015770 3.293105 2.461217 1.824179 2.340055 4.473211 4.206429 4.156065 5.063450 0.977930 1.554610 0.000000 5.870378 6.623506 5.391562 5.242294 4.584207 3.761002 2.812825 3.122547 2.748637 3.128651 1.842573 2.956913 3.733552 3.275030 4.560708 4.382644 4.507712 5.089164 4.326657 4.798367 3.996795 0.000000 5.985597 6.718339 5.646799 5.678803 4.101665 4.237763 3.029364 3.091858 1.781740 2.241413 2.169523 2.130807 3.275875 3.046425 5.119183 4.956578 5.033234 5.693440 4.026302 4.662535 3.625519 0.985421 0.000000 6.771064 7.504464 6.236816 6.003318 5.414336 4.438787 3.481987 3.933666 3.279927 3.679064 2.517436 3.672757 4.607811 4.135906 5.248796 5.089608 5.188379 5.655367 5.240369 5.729659 4.938075 0.964876 1.562162 0.000000 5.004746 5.948677 4.719783 3.207153 3.220322 4.102727 4.114707 3.992560 3.966551 4.557678 3.507986 3.412285 2.711170 1.732886 2.778554 3.184618 4.324241 5.125465 4.325618 4.415864 3.645669 2.802599 3.085392 3.497732 0.000000 5.215519 6.110986 4.824365 3.793424 3.634359 3.769688 3.515643 3.548222 3.452642 4.015764 2.765347 3.113485 2.942713 2.102419 3.199388 3.366939 4.179669 4.917754 4.233034 4.454071 3.657936 1.841305 2.252877 2.531084 0.978065 0.000000 4.395460 5.340055 4.030680 2.289293 3.707746 3.559892 3.970435 3.893839 4.642228 5.096021 3.524624 4.065816 3.179085 2.252482 1.796568 2.259507 3.594480 4.377405 4.264959 4.145638 3.724671 3.251666 3.683219 3.971318 0.982231 1.561905 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7894,-1.5145,-.7352;3.3863,-2.2239,-.4675;2.8231,-.8602,-.0054;2.3555,1.6922,-1.621;-1.695,-.6338,-2.8193;1.6205,.0989,1.6273;.0794,-.574,2.0092;.004,-1.1739,1.2332;-3.2815,-.8488,.2032;-2.9759,-1.6187,.6994;-.6021,.1117,1.8624;-2.7137,-.8272,-.5982;-1.4884,-.5591,-1.88;-1.2092,.3773,-1.7195;1.9592,2.1184,-.851;2.1853,1.533,-.0951;2.4788,.4031,1.2363;3.0645,.6184,1.972;.1023,-2.1922,-.2627;1.0383,-2.0147,-.4922;-.4209,-1.6687,-.902;-1.9447,1.2633,1.3464;-2.547,.559,1.0115;-2.4656,1.8017,1.9545;-.8014,1.9506,-1.1184;-1.1648,1.8465,-.2163;.1728,2.0068,-1.0066; 0.8703981 0.5671111 0.5198334 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= 306 RedAO= T EigKep= 2.43D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 314 314 314 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326639586356 -688.326639586 1 6.859591849658e+02 -2.827778493139e+03 8.533951031576e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. PT74.900S Sat Oct 1 15:50:07 2022 -19.12952 -19.12931 -19.12822 -19.12516 -19.12366 -19.12278 -19.11334 -19.11270 -19.11140 -1.02822 -1.02353 -1.01681 -1.01328 -1.00834 -1.00717 -1.00099 -0.99278 -0.98919 -0.54772 -0.54480 -0.53843 -0.53078 -0.52969 -0.52837 -0.52508 -0.52236 -0.51948 -0.43628 -0.43102 -0.41999 -0.40649 -0.40346 -0.39295 -0.38529 -0.38058 -0.36772 -0.33090 -0.32849 -0.32731 -0.32461 -0.32271 -0.32230 -0.31868 -0.31574 -0.31185 0.00341 0.03311 0.04953 0.05230 0.07180 0.07388 0.08982 0.10367 0.10951 0.11994 0.12084 0.13157 0.13547 0.13995 0.14597 0.15551 0.16059 0.16565 0.17487 0.18451 0.18770 0.19802 0.19881 0.20341 0.20793 0.21288 0.22227 0.22352 0.23877 0.24082 0.25043 0.25329 0.25735 0.26164 0.26407 0.27118 0.27350 0.27895 0.28499 0.28627 0.29040 0.29474 0.29941 0.30248 0.31067 0.32971 0.36460 0.38539 0.41768 0.43212 0.45074 0.46160 0.47738 0.49580 0.50832 0.51751 0.54105 0.54520 0.54912 0.56761 0.57305 0.57980 0.58768 0.59588 0.60212 0.61947 0.63311 0.64052 0.65306 0.66581 0.67311 0.67798 0.92727 0.93665 0.94768 0.95803 0.96904 0.97613 0.98362 1.00254 1.01364 1.01882 1.02726 1.03647 1.04983 1.05463 1.06113 1.06975 1.07423 1.07932 1.08740 1.08865 1.09897 1.10421 1.11788 1.11999 1.13014 1.13318 1.13888 1.22641 1.23661 1.26173 1.27267 1.28152 1.28706 1.30633 1.31597 1.31797 1.33209 1.33566 1.34709 1.35434 1.37079 1.39991 1.40348 1.40430 1.42064 1.43016 1.44926 1.45321 1.46686 1.47974 1.51699 1.53088 1.54971 1.56791 1.57274 1.59359 1.60129 1.61407 1.62730 1.64730 1.67082 1.68814 1.70545 1.71303 1.74120 1.75890 1.77079 1.78121 1.79953 1.81093 1.82449 1.84942 2.02123 2.03036 2.03991 2.04926 2.05676 2.06414 2.21197 2.22116 2.23875 2.28089 2.31128 2.33255 2.34453 2.35603 2.40853 2.41249 2.44541 2.46101 2.54176 2.55273 2.55837 2.58818 2.60347 2.61984 2.67972 2.70013 2.70613 2.72145 2.72490 2.76173 2.77264 2.77714 2.80670 2.81509 2.85250 2.85788 3.06116 3.07190 3.07841 3.08266 3.08909 3.10039 3.11058 3.11835 3.12643 3.12927 3.14351 3.14856 3.16185 3.16888 3.17721 3.18340 3.20667 3.21063 3.29082 3.31055 3.31113 3.31915 3.32344 3.33012 3.34741 3.35899 3.36227 3.68324 3.69598 3.70282 3.71203 3.71794 3.73198 3.73999 3.75282 3.77073 3.89289 3.90121 3.91615 3.92542 3.92820 3.93886 3.94804 3.95433 3.95880 4.99872 5.00983 5.01883 5.02209 5.02420 5.03027 5.03564 5.04801 5.05585 5.35508 5.37258 5.39169 5.41709 5.43847 5.45546 5.46719 5.48044 5.51561 5.63660 5.64121 5.65270 5.65914 5.67872 5.68914 5.72631 5.75458 5.77021 49.87761 49.88696 49.90184 49.91379 49.91762 49.92952 49.93699 49.95171 49.97412 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 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 -0.735663 0.322545 0.403180 0.306859 0.353035 0.415028 -0.771535 0.378709 -0.702959 0.311058 0.399897 0.396245 -0.763335 0.396139 -0.723278 0.408543 -0.767772 0.348627 -0.794600 0.405489 0.397741 -0.762002 0.408810 0.352028 -0.782369 0.367287 0.432293 -0.00000 2.2369 -0.6908 1.2440 2.6511 -49.4013 -74.3094 -52.7618 -5.8968 2.9396 9.2913 9.4229 -15.4853 6.0624 -5.8968 2.9396 9.2913 83.7508 -24.3392 -28.7633 -2.9064 -12.5666 38.1569 -10.4599 13.5271 24.4022 -13.6894 -1494.7560 -955.1284 -534.0953 -127.3407 39.6282 -85.3556 57.1257 51.4423 64.2824 -312.4411 -238.9282 -237.8207 30.7615 -32.4605 27.7815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3266396 RMSD=1.737e-09 Dipole=0.4736612,-0.0713959,-0.9265293 Quadrupole=-12.7993283,5.6738658,7.1254625,-4.8994835,-4.9272859,-1.0048831 PG=C01 [X(H18O9)] 0 1.5349933138 -2.2855184471 -1.7457315712 0 2.343617147 -2.4838564575 -2.2335667259 0 1.1009628223 -1.5640900043 -2.2488555112 0 -1.8180350605 -2.2389582418 -1.6428580074 0 -0.2871757029 -1.6655867041 2.8936788377 0 0.4919256323 0.59317762 -2.1651763484 0 1.090185995 1.5608349929 -0.869263166 0 1.4558295033 0.8307992393 -0.3204992856 0 0.5583937436 1.6485369435 2.9178659417 0 1.4571057128 1.7778037684 2.5890910892 0 0.3278067337 1.8994900083 -0.359123829 0 0.3824090985 0.6903093248 2.792054815 0 -0.0931048045 -0.9575862449 2.2679065692 0 -0.9234325708 -0.789981624 1.7551160527 0 -2.063837302 -1.3111648963 -1.7451898092 0 -1.2819734844 -0.8884707047 -2.1638814416 0 0.1799178372 -0.1097948198 -2.790079042 0 0.2220402532 0.2624964959 -3.6790292277 0 2.0514336724 -0.6723927491 0.4979440377 0 1.9107954796 -1.3000165944 -0.2413715557 0 1.3311401262 -0.8597665692 1.1323065706 0 -1.0421532169 2.3380893081 0.7923601328 0 -0.5113131145 2.2251791333 1.6148656596 0 -1.4500006114 3.2107485161 0.8481400293 0 -2.2377345936 -0.1966970818 0.7941177432 0 -1.9364984308 0.7304390131 0.7148347402 0 -2.1689523455 -0.5757501627 -0.1094113645 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.535,-2.2855,-1.7457;2.3436,-2.4839,-2.2336;1.101,-1.5641,-2.2489;-1.818,-2.239,-1.6429;-.2872,-1.6656,2.8937;.4919,.5932,-2.1652;1.0902,1.5608,-.8693;1.4558,.8308,-.3205;.5584,1.6485,2.9179;1.4571,1.7778,2.5891;.3278,1.8995,-.3591;.3824,.6903,2.7921;-.0931,-.9576,2.2679;-.9234,-.79,1.7551;-2.0638,-1.3112,-1.7452;-1.282,-.8885,-2.1639;.1799,-.1098,-2.7901;.222,.2625,-3.679;2.0514,-.6724,.4979;1.9108,-1.3,-.2414;1.3311,-.8598,1.1323;-1.0422,2.3381,.7924;-.5113,2.2252,1.6149;-1.45,3.2107,.8481;-2.2377,-.1967,.7941;-1.9365,.7304,.7148;-2.169,-.5757,-.1094; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-solo CONF80 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 600.1122101558 27 27 27 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) -0.0250282911 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964984 0.000000 0.980803 1.546090 0.000000 3.354929 4.210494 3.056670 0.000000 5.022822 5.820591 5.327559 4.822080 0.000000 3.090439 3.591877 2.243152 3.691846 5.594732 0.000000 3.969948 4.448814 3.415926 4.847126 5.144575 1.724432 0.000000 3.427680 3.928732 3.095155 4.678700 4.427296 2.094853 0.983763 0.000000 6.178971 6.841122 6.108221 6.446723 3.420378 5.191871 3.825290 3.458482 0.000000 5.941998 6.496590 5.890740 6.691062 3.871980 4.993793 3.484526 3.059826 0.965653 0.000000 4.571026 5.175979 4.020602 4.835221 4.865049 2.234997 0.977830 1.554357 3.294664 3.159445 0.000000 5.547568 6.259276 5.568610 5.752479 2.451309 4.959392 3.829362 3.295446 0.982344 1.542340 3.375652 0.000000 4.530276 5.341383 4.711134 4.462217 0.964634 4.732796 4.193382 3.506760 2.763834 3.160486 3.904016 1.793434 0.000000 4.531713 5.427008 4.552934 3.800799 1.570934 4.391476 4.058123 3.549084 3.081261 3.599444 3.642646 2.229737 0.990197 0.000000 3.728397 4.586870 3.214593 0.965241 4.980085 3.214784 4.354709 4.359565 6.113920 6.381595 4.236679 5.529612 4.484835 3.718104 0.000000 3.172049 3.961694 2.478319 1.543582 5.212720 2.311277 3.647228 3.721493 5.970554 6.099371 3.690700 5.461137 4.589001 3.936597 0.982489 0.000000 2.767791 3.259980 1.804500 3.137080 5.911325 0.990970 2.703539 2.934534 5.984614 5.842064 3.157315 5.642817 5.135807 4.726398 2.751276 1.770759 0.000000 3.457436 3.759376 2.480790 3.816435 6.868573 1.572876 3.214677 3.622834 6.749316 6.565887 3.703067 6.487193 6.078977 5.652411 3.382511 2.425377 0.964680 0.000000 2.811221 3.290581 3.040300 4.691476 3.492145 3.335558 2.789365 1.812231 3.670409 3.275604 3.212481 3.147307 2.795201 3.231739 4.730236 4.271254 3.824942 4.654869 0.000000 1.837264 2.357468 2.180724 4.092671 3.846201 3.049328 3.041730 2.180282 4.528106 4.205988 3.571633 3.936882 3.229451 3.504133 4.249623 3.749558 3.302798 4.136524 0.979938 0.000000 3.218296 3.871935 3.461403 4.418259 2.524029 3.699827 3.150183 2.232533 3.174421 3.015770 3.293105 2.461217 1.824179 2.340055 4.473211 4.206429 4.156065 5.063450 0.977930 1.554610 0.000000 5.870378 6.623506 5.391562 5.242294 4.584207 3.761002 2.812825 3.122547 2.748637 3.128651 1.842573 2.956913 3.733552 3.275030 4.560708 4.382644 4.507712 5.089164 4.326657 4.798367 3.996795 0.000000 5.985597 6.718339 5.646799 5.678803 4.101665 4.237763 3.029364 3.091858 1.781740 2.241413 2.169523 2.130807 3.275875 3.046425 5.119183 4.956578 5.033234 5.693440 4.026302 4.662535 3.625519 0.985421 0.000000 6.771064 7.504464 6.236816 6.003318 5.414336 4.438787 3.481987 3.933666 3.279927 3.679064 2.517436 3.672757 4.607811 4.135906 5.248796 5.089608 5.188379 5.655367 5.240369 5.729659 4.938075 0.964876 1.562162 0.000000 5.004746 5.948677 4.719783 3.207153 3.220322 4.102727 4.114707 3.992560 3.966551 4.557678 3.507986 3.412285 2.711170 1.732886 2.778554 3.184618 4.324241 5.125465 4.325618 4.415864 3.645669 2.802599 3.085392 3.497732 0.000000 5.215519 6.110986 4.824365 3.793424 3.634359 3.769688 3.515643 3.548222 3.452642 4.015764 2.765347 3.113485 2.942713 2.102419 3.199388 3.366939 4.179669 4.917754 4.233034 4.454071 3.657936 1.841305 2.252877 2.531084 0.978065 0.000000 4.395460 5.340055 4.030680 2.289293 3.707746 3.559892 3.970435 3.893839 4.642228 5.096021 3.524624 4.065816 3.179085 2.252482 1.796568 2.259507 3.594480 4.377405 4.264959 4.145638 3.724671 3.251666 3.683219 3.971318 0.982231 1.561905 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7894,-1.5145,-.7352;3.3863,-2.2239,-.4675;2.8231,-.8602,-.0054;2.3555,1.6922,-1.621;-1.695,-.6338,-2.8193;1.6205,.0989,1.6273;.0794,-.574,2.0092;.004,-1.1739,1.2332;-3.2815,-.8488,.2032;-2.9759,-1.6187,.6994;-.6021,.1117,1.8624;-2.7137,-.8272,-.5982;-1.4884,-.5591,-1.88;-1.2092,.3773,-1.7195;1.9592,2.1184,-.851;2.1853,1.533,-.0951;2.4788,.4031,1.2363;3.0645,.6184,1.972;.1023,-2.1922,-.2627;1.0383,-2.0147,-.4922;-.4209,-1.6687,-.902;-1.9447,1.2633,1.3464;-2.547,.559,1.0115;-2.4656,1.8017,1.9545;-.8014,1.9506,-1.1184;-1.1648,1.8465,-.2163;.1728,2.0068,-1.0066; 0.8703981 0.5671111 0.5198334 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= 306 RedAO= T EigKep= 2.43D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 315 314 314 314 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326639586356 -688.326639586 1 6.859591849658e+02 -2.827778493139e+03 8.533951031576e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324415884 LenY= 11324316218 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. 1 Singlet-A 7.7113 160.78 0.0287 0.000 45 46 0.69414 -688.043256236 2 Singlet-A 7.8190 158.57 0.0314 0.000 44 46 0.68506 44 49 0.10367 3 Singlet-A 7.8854 157.23 0.0239 0.000 43 46 0.69045 4 Singlet-A 7.9773 155.42 0.0227 0.000 41 46 0.57516 41 47 0.12243 42 46 -0.33603 42 47 -0.11253 5 Singlet-A 7.9824 155.32 0.1372 0.000 41 46 0.34092 42 46 0.56998 42 47 0.14427 6 Singlet-A 8.0465 154.08 0.0537 0.000 40 46 0.65157 40 47 -0.22179 7 Singlet-A 8.0926 153.21 0.0509 0.000 38 46 0.12936 39 46 0.66048 39 47 -0.12478 8 Singlet-A 8.1372 152.37 0.1020 0.000 37 47 0.15235 38 46 0.64731 39 46 -0.13136 9 Singlet-A 8.2118 150.98 0.1470 0.000 37 46 0.65905 38 47 0.15853 10 Singlet-A 8.6282 143.70 0.0002 0.000 45 47 0.69320 11 Singlet-A 8.7694 141.38 0.0043 0.000 41 46 0.10425 44 47 0.67860 12 Singlet-A 8.8305 140.40 0.0141 0.000 43 47 0.68771 13 Singlet-A 8.8655 139.85 0.0072 0.000 41 47 -0.13513 42 46 -0.20568 42 47 0.59242 42 49 -0.16757 42 50 -0.10636 14 Singlet-A 8.9145 139.08 0.0053 0.000 36 46 -0.11151 40 47 0.18778 41 46 -0.12166 41 47 0.58460 41 51 -0.10053 42 47 0.14382 15 Singlet-A 8.9428 138.64 0.0208 0.000 40 46 0.21965 40 47 0.58718 40 49 0.10650 40 51 0.10734 41 47 -0.19804 16 Singlet-A 9.0128 137.56 0.0114 0.000 37 46 0.14460 37 47 0.16446 37 48 0.10586 38 47 -0.32565 38 48 -0.10764 39 46 0.10491 39 47 0.38433 43 48 -0.11816 45 48 0.31060 17 Singlet-A 9.0501 137.00 0.0231 0.000 37 46 -0.11151 37 47 0.11248 38 47 0.20261 39 47 -0.24148 45 48 0.53516 45 49 -0.18856 18 Singlet-A 9.0677 136.73 0.0181 0.000 36 46 -0.10498 38 47 0.43312 38 48 -0.12124 39 46 0.13522 39 47 0.36673 39 48 -0.17930 44 48 -0.15919 44 49 -0.11755 19 Singlet-A 9.0948 136.32 0.0111 0.000 37 47 0.54642 38 46 -0.16496 39 48 0.12658 42 48 0.11231 45 48 -0.23661 20 Singlet-A 9.1155 136.02 0.0233 0.000 39 47 -0.14548 45 48 0.12558 45 49 0.64297 PT3367.400S Sat Oct 1 15:57:10 2022 -19.12952 -19.12931 -19.12822 -19.12516 -19.12366 -19.12278 -19.11334 -19.11270 -19.11140 -1.02822 -1.02353 -1.01681 -1.01328 -1.00834 -1.00717 -1.00099 -0.99278 -0.98919 -0.54772 -0.54480 -0.53843 -0.53078 -0.52969 -0.52837 -0.52508 -0.52236 -0.51948 -0.43628 -0.43102 -0.41999 -0.40649 -0.40346 -0.39295 -0.38529 -0.38058 -0.36772 -0.33090 -0.32849 -0.32731 -0.32461 -0.32271 -0.32230 -0.31868 -0.31574 -0.31185 0.00341 0.03311 0.04953 0.05230 0.07180 0.07388 0.08982 0.10367 0.10951 0.11994 0.12084 0.13157 0.13547 0.13995 0.14597 0.15551 0.16059 0.16565 0.17487 0.18451 0.18770 0.19802 0.19881 0.20341 0.20793 0.21288 0.22227 0.22352 0.23877 0.24082 0.25043 0.25329 0.25735 0.26164 0.26407 0.27118 0.27350 0.27895 0.28499 0.28627 0.29040 0.29474 0.29941 0.30248 0.31067 0.32971 0.36460 0.38539 0.41768 0.43212 0.45074 0.46160 0.47738 0.49580 0.50832 0.51751 0.54105 0.54520 0.54912 0.56761 0.57305 0.57980 0.58768 0.59588 0.60212 0.61947 0.63311 0.64052 0.65306 0.66581 0.67311 0.67798 0.92727 0.93665 0.94768 0.95803 0.96904 0.97613 0.98362 1.00254 1.01364 1.01882 1.02726 1.03647 1.04983 1.05463 1.06113 1.06975 1.07423 1.07932 1.08740 1.08865 1.09897 1.10421 1.11788 1.11999 1.13014 1.13318 1.13888 1.22641 1.23661 1.26173 1.27267 1.28152 1.28706 1.30633 1.31597 1.31797 1.33209 1.33566 1.34709 1.35434 1.37079 1.39991 1.40348 1.40430 1.42064 1.43016 1.44926 1.45321 1.46686 1.47974 1.51699 1.53088 1.54971 1.56791 1.57274 1.59359 1.60129 1.61407 1.62730 1.64730 1.67082 1.68814 1.70545 1.71303 1.74120 1.75890 1.77079 1.78121 1.79953 1.81093 1.82449 1.84942 2.02123 2.03036 2.03991 2.04926 2.05676 2.06414 2.21197 2.22116 2.23875 2.28089 2.31128 2.33255 2.34453 2.35603 2.40853 2.41249 2.44541 2.46101 2.54176 2.55273 2.55837 2.58818 2.60347 2.61984 2.67972 2.70013 2.70613 2.72145 2.72490 2.76173 2.77264 2.77714 2.80670 2.81509 2.85250 2.85788 3.06116 3.07190 3.07841 3.08266 3.08909 3.10039 3.11058 3.11835 3.12643 3.12927 3.14351 3.14856 3.16185 3.16888 3.17721 3.18340 3.20667 3.21063 3.29082 3.31055 3.31113 3.31915 3.32344 3.33012 3.34741 3.35899 3.36227 3.68324 3.69598 3.70282 3.71203 3.71794 3.73198 3.73999 3.75282 3.77073 3.89289 3.90121 3.91615 3.92542 3.92820 3.93886 3.94804 3.95433 3.95880 4.99872 5.00983 5.01883 5.02209 5.02420 5.03027 5.03564 5.04801 5.05585 5.35508 5.37258 5.39169 5.41709 5.43847 5.45546 5.46719 5.48044 5.51561 5.63660 5.64121 5.65270 5.65914 5.67872 5.68914 5.72631 5.75458 5.77021 49.87761 49.88696 49.90184 49.91379 49.91762 49.92952 49.93699 49.95171 49.97412 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 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 -0.735663 0.322545 0.403180 0.306859 0.353035 0.415028 -0.771535 0.378709 -0.702959 0.311058 0.399897 0.396245 -0.763335 0.396139 -0.723278 0.408543 -0.767772 0.348627 -0.794600 0.405489 0.397741 -0.762002 0.408810 0.352028 -0.782369 0.367287 0.432293 0.00000 2.2369 -0.6908 1.2440 2.6511 -49.4013 -74.3094 -52.7618 -5.8968 2.9396 9.2913 9.4229 -15.4853 6.0624 -5.8968 2.9396 9.2913 83.7508 -24.3392 -28.7633 -2.9064 -12.5666 38.1569 -10.4599 13.5271 24.4022 -13.6894 -1494.7560 -955.1284 -534.0953 -127.3407 39.6282 -85.3556 57.1257 51.4423 64.2824 -312.4411 -238.9282 -237.8207 30.7615 -32.4605 27.7815 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3266396 RMSD=1.737e-09 PG=C01 [X(H18O9)] 0 1.5349933138 -2.2855184471 -1.7457315712 0 2.343617147 -2.4838564575 -2.2335667259 0 1.1009628223 -1.5640900043 -2.2488555112 0 -1.8180350605 -2.2389582418 -1.6428580074 0 -0.2871757029 -1.6655867041 2.8936788377 0 0.4919256323 0.59317762 -2.1651763484 0 1.090185995 1.5608349929 -0.869263166 0 1.4558295033 0.8307992393 -0.3204992856 0 0.5583937436 1.6485369435 2.9178659417 0 1.4571057128 1.7778037684 2.5890910892 0 0.3278067337 1.8994900083 -0.359123829 0 0.3824090985 0.6903093248 2.792054815 0 -0.0931048045 -0.9575862449 2.2679065692 0 -0.9234325708 -0.789981624 1.7551160527 0 -2.063837302 -1.3111648963 -1.7451898092 0 -1.2819734844 -0.8884707047 -2.1638814416 0 0.1799178372 -0.1097948198 -2.790079042 0 0.2220402532 0.2624964959 -3.6790292277 0 2.0514336724 -0.6723927491 0.4979440377 0 1.9107954796 -1.3000165944 -0.2413715557 0 1.3311401262 -0.8597665692 1.1323065706 0 -1.0421532169 2.3380893081 0.7923601328 0 -0.5113131145 2.2251791333 1.6148656596 0 -1.4500006114 3.2107485161 0.8481400293 0 -2.2377345936 -0.1966970818 0.7941177432 0 -1.9364984308 0.7304390131 0.7148347402 0 -2.1689523455 -0.5757501627 -0.1094113645 Gaussian 16 1-Oct-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(H18O9)] 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.535,-2.2855,-1.7457;2.3436,-2.4839,-2.2336;1.101,-1.5641,-2.2489;-1.818,-2.239,-1.6429;-.2872,-1.6656,2.8937;.4919,.5932,-2.1652;1.0902,1.5608,-.8693;1.4558,.8308,-.3205;.5584,1.6485,2.9179;1.4571,1.7778,2.5891;.3278,1.8995,-.3591;.3824,.6903,2.7921;-.0931,-.9576,2.2679;-.9234,-.79,1.7551;-2.0638,-1.3112,-1.7452;-1.282,-.8885,-2.1639;.1799,-.1098,-2.7901;.222,.2625,-3.679;2.0514,-.6724,.4979;1.9108,-1.3,-.2414;1.3311,-.8598,1.1323;-1.0422,2.3381,.7924;-.5113,2.2252,1.6149;-1.45,3.2107,.8481;-2.2377,-.1967,.7941;-1.9365,.7304,.7148;-2.169,-.5757,-.1094; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/water/C #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 9Agua-solo CONF80 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 513 A 513 720 567 45 45 600.1122101558 27 27 27 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) -0.0250282911 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964984 0.000000 0.980803 1.546090 0.000000 3.354929 4.210494 3.056670 0.000000 5.022822 5.820591 5.327559 4.822080 0.000000 3.090439 3.591877 2.243152 3.691846 5.594732 0.000000 3.969948 4.448814 3.415926 4.847126 5.144575 1.724432 0.000000 3.427680 3.928732 3.095155 4.678700 4.427296 2.094853 0.983763 0.000000 6.178971 6.841122 6.108221 6.446723 3.420378 5.191871 3.825290 3.458482 0.000000 5.941998 6.496590 5.890740 6.691062 3.871980 4.993793 3.484526 3.059826 0.965653 0.000000 4.571026 5.175979 4.020602 4.835221 4.865049 2.234997 0.977830 1.554357 3.294664 3.159445 0.000000 5.547568 6.259276 5.568610 5.752479 2.451309 4.959392 3.829362 3.295446 0.982344 1.542340 3.375652 0.000000 4.530276 5.341383 4.711134 4.462217 0.964634 4.732796 4.193382 3.506760 2.763834 3.160486 3.904016 1.793434 0.000000 4.531713 5.427008 4.552934 3.800799 1.570934 4.391476 4.058123 3.549084 3.081261 3.599444 3.642646 2.229737 0.990197 0.000000 3.728397 4.586870 3.214593 0.965241 4.980085 3.214784 4.354709 4.359565 6.113920 6.381595 4.236679 5.529612 4.484835 3.718104 0.000000 3.172049 3.961694 2.478319 1.543582 5.212720 2.311277 3.647228 3.721493 5.970554 6.099371 3.690700 5.461137 4.589001 3.936597 0.982489 0.000000 2.767791 3.259980 1.804500 3.137080 5.911325 0.990970 2.703539 2.934534 5.984614 5.842064 3.157315 5.642817 5.135807 4.726398 2.751276 1.770759 0.000000 3.457436 3.759376 2.480790 3.816435 6.868573 1.572876 3.214677 3.622834 6.749316 6.565887 3.703067 6.487193 6.078977 5.652411 3.382511 2.425377 0.964680 0.000000 2.811221 3.290581 3.040300 4.691476 3.492145 3.335558 2.789365 1.812231 3.670409 3.275604 3.212481 3.147307 2.795201 3.231739 4.730236 4.271254 3.824942 4.654869 0.000000 1.837264 2.357468 2.180724 4.092671 3.846201 3.049328 3.041730 2.180282 4.528106 4.205988 3.571633 3.936882 3.229451 3.504133 4.249623 3.749558 3.302798 4.136524 0.979938 0.000000 3.218296 3.871935 3.461403 4.418259 2.524029 3.699827 3.150183 2.232533 3.174421 3.015770 3.293105 2.461217 1.824179 2.340055 4.473211 4.206429 4.156065 5.063450 0.977930 1.554610 0.000000 5.870378 6.623506 5.391562 5.242294 4.584207 3.761002 2.812825 3.122547 2.748637 3.128651 1.842573 2.956913 3.733552 3.275030 4.560708 4.382644 4.507712 5.089164 4.326657 4.798367 3.996795 0.000000 5.985597 6.718339 5.646799 5.678803 4.101665 4.237763 3.029364 3.091858 1.781740 2.241413 2.169523 2.130807 3.275875 3.046425 5.119183 4.956578 5.033234 5.693440 4.026302 4.662535 3.625519 0.985421 0.000000 6.771064 7.504464 6.236816 6.003318 5.414336 4.438787 3.481987 3.933666 3.279927 3.679064 2.517436 3.672757 4.607811 4.135906 5.248796 5.089608 5.188379 5.655367 5.240369 5.729659 4.938075 0.964876 1.562162 0.000000 5.004746 5.948677 4.719783 3.207153 3.220322 4.102727 4.114707 3.992560 3.966551 4.557678 3.507986 3.412285 2.711170 1.732886 2.778554 3.184618 4.324241 5.125465 4.325618 4.415864 3.645669 2.802599 3.085392 3.497732 0.000000 5.215519 6.110986 4.824365 3.793424 3.634359 3.769688 3.515643 3.548222 3.452642 4.015764 2.765347 3.113485 2.942713 2.102419 3.199388 3.366939 4.179669 4.917754 4.233034 4.454071 3.657936 1.841305 2.252877 2.531084 0.978065 0.000000 4.395460 5.340055 4.030680 2.289293 3.707746 3.559892 3.970435 3.893839 4.642228 5.096021 3.524624 4.065816 3.179085 2.252482 1.796568 2.259507 3.594480 4.377405 4.264959 4.145638 3.724671 3.251666 3.683219 3.971318 0.982231 1.561905 0.000000 H18O9 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 0 143.9946 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/rA:27nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7894,-1.5145,-.7352;3.3863,-2.2239,-.4675;2.8231,-.8602,-.0054;2.3555,1.6922,-1.621;-1.695,-.6338,-2.8193;1.6205,.0989,1.6273;.0794,-.574,2.0092;.004,-1.1739,1.2332;-3.2815,-.8488,.2032;-2.9759,-1.6187,.6994;-.6021,.1117,1.8624;-2.7137,-.8272,-.5982;-1.4884,-.5591,-1.88;-1.2092,.3773,-1.7195;1.9592,2.1184,-.851;2.1853,1.533,-.0951;2.4788,.4031,1.2363;3.0645,.6184,1.972;.1023,-2.1922,-.2627;1.0383,-2.0147,-.4922;-.4209,-1.6687,-.902;-1.9447,1.2633,1.3464;-2.547,.559,1.0115;-2.4656,1.8017,1.9545;-.8014,1.9506,-1.1184;-1.1648,1.8465,-.2163;.1728,2.0068,-1.0066; 0.8703981 0.5671111 0.5198334 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= 513 RedAO= T EigKep= 1.33D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 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= 561 560 560 560 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.333710753005 -688.350755220728 -0.017044467723 -688.350828788051 -0.000073567323 -688.350842285096 -0.000013497045 -688.350849834355 -0.000007549259 -688.350849890043 -0.000000055688 -688.350849907530 -0.000000017487 -688.350849907795 -0.000000000265 -688.350849908 8 6.858984214484e+02 -2.827963094408e+03 8.536162576224e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967576 LenY= 11323645520 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. PT1105.500S Sat Oct 1 15:59:29 2022 -19.12918 -19.12901 -19.12792 -19.12499 -19.12345 -19.12266 -19.11315 -19.11259 -19.11123 -1.02726 -1.02261 -1.01591 -1.01224 -1.00728 -1.00612 -0.99995 -0.99175 -0.98810 -0.54664 -0.54375 -0.53735 -0.52973 -0.52859 -0.52723 -0.52401 -0.52131 -0.51838 -0.43630 -0.43100 -0.42006 -0.40668 -0.40366 -0.39307 -0.38557 -0.38063 -0.36798 -0.33114 -0.32873 -0.32753 -0.32485 -0.32296 -0.32259 -0.31884 -0.31603 -0.31206 0.00248 0.03184 0.04750 0.05095 0.06967 0.07251 0.08827 0.10195 0.10840 0.11862 0.11998 0.13053 0.13438 0.13802 0.14455 0.15418 0.15887 0.16407 0.17353 0.18259 0.18483 0.19512 0.19636 0.19953 0.20494 0.21018 0.21856 0.22010 0.23423 0.23658 0.24697 0.24954 0.25435 0.25785 0.25996 0.26622 0.26998 0.27530 0.28043 0.28341 0.28600 0.28864 0.29575 0.29731 0.30280 0.31771 0.35052 0.36537 0.40206 0.41250 0.43056 0.44743 0.45287 0.47220 0.48807 0.49763 0.50620 0.51186 0.51444 0.52861 0.53584 0.53746 0.54245 0.55210 0.55597 0.57046 0.57700 0.58140 0.58653 0.59443 0.60724 0.60892 0.61859 0.63903 0.64302 0.66235 0.67901 0.68845 0.69795 0.70142 0.70966 0.71997 0.72277 0.74791 0.75907 0.76265 0.77139 0.79850 0.80230 0.80769 0.81720 0.82828 0.83787 0.84629 0.85556 0.86233 0.87006 0.87214 0.88064 0.88722 0.89873 0.90466 0.91252 0.92263 0.92705 0.93056 0.94037 0.94496 0.95199 0.95321 0.97206 0.97521 0.99582 1.00102 1.00138 1.01245 1.01693 1.02278 1.02519 1.04002 1.04443 1.05241 1.05569 1.06191 1.07901 1.08663 1.09149 1.09497 1.10544 1.11544 1.12382 1.12551 1.12810 1.13815 1.14486 1.15089 1.16228 1.17718 1.18465 1.18886 1.21122 1.21712 1.22531 1.23628 1.23971 1.26512 1.27256 1.29446 1.30217 1.31146 1.32528 1.32907 1.33673 1.34517 1.35455 1.36600 1.36895 1.40265 1.42226 1.42751 1.43139 1.47555 1.48101 1.49254 1.49375 1.50820 1.51946 1.52500 1.53403 1.54992 1.55727 1.56839 1.58177 1.58678 1.59864 1.60041 1.62837 1.63643 1.66180 1.67158 1.69042 1.72161 1.73972 1.74439 1.77559 1.81083 1.81839 1.83226 1.87377 1.91743 1.93167 1.95250 2.03272 2.07611 2.09517 2.09774 2.10443 2.17812 2.19336 2.19963 2.22055 2.25255 2.27639 2.32301 2.33517 2.35182 2.37738 2.69176 2.70817 2.72924 2.73203 2.74548 2.74989 2.75753 2.77216 2.78907 2.82439 2.83865 2.84739 2.86290 2.87542 2.90933 2.95989 3.00036 3.01244 3.10820 3.12107 3.13120 3.15343 3.15816 3.17254 3.17699 3.18964 3.21634 3.23643 3.25445 3.25997 3.27533 3.29135 3.29714 3.32232 3.32604 3.33744 3.36040 3.37457 3.37940 3.38550 3.39932 3.41034 3.41747 3.43365 3.43905 3.45431 3.45995 3.46975 3.47843 3.48744 3.48883 3.49989 3.50860 3.51289 3.51654 3.53403 3.54587 3.56235 3.56755 3.58414 3.59669 3.62104 3.65997 3.78116 3.81392 3.82217 3.82426 3.84174 3.85136 3.89717 3.93822 3.98229 4.01458 4.02215 4.03645 4.04639 4.05267 4.07659 4.11203 4.12597 4.15484 4.16664 4.17309 4.18631 4.20203 4.21876 4.22700 4.23619 4.24752 4.26401 4.30588 4.32877 4.34730 4.36642 4.37228 4.37683 4.40124 4.41322 4.44240 4.62878 4.63781 4.64748 4.65001 4.66208 4.66274 4.74062 4.74896 4.77900 4.82138 4.84577 4.85338 4.86769 4.88446 4.88920 4.90195 4.91274 4.92196 5.02136 5.02417 5.03601 5.04625 5.06194 5.06423 5.13899 5.14779 5.15132 5.15714 5.17600 5.19949 5.21226 5.21479 5.23382 5.25401 5.26279 5.26660 5.27778 5.28946 5.29592 5.31119 5.31747 5.32820 5.33977 5.34795 5.35606 5.35816 5.37053 5.37618 5.38133 5.39168 5.39942 5.41466 5.42448 5.43131 5.44007 5.45601 5.46761 5.47257 5.48029 5.48697 5.55012 5.55517 5.56269 5.57451 5.57918 5.58131 5.58904 5.59235 5.59897 5.60381 5.61364 5.61980 5.64881 5.66293 5.67414 5.70331 5.72343 5.73631 5.74630 5.76002 5.77419 5.79579 5.79855 5.81785 5.85046 5.87631 5.90559 5.92223 5.94366 5.96240 6.93049 6.93662 6.95112 6.96799 6.97527 6.98348 6.99830 7.00354 7.00732 7.02218 7.03436 7.04948 7.05779 7.07176 7.09173 7.11942 7.13664 7.17143 14.35856 14.36313 14.36456 14.37687 14.37977 14.38367 14.38868 14.38998 14.39275 14.40185 14.40486 14.40744 14.40980 14.42111 14.42790 14.43418 14.43736 14.44870 14.45279 14.46557 14.46935 14.48320 14.48942 14.49499 14.50779 14.51624 14.52498 14.66564 14.66953 14.68082 14.68303 14.68711 14.69050 14.70385 14.70787 14.71308 15.05366 15.05856 15.06191 15.07031 15.07127 15.07407 15.07520 15.07821 15.08465 50.00263 50.01538 50.02687 50.03071 50.03658 50.04984 50.08526 50.08699 50.09450 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 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 -0.772443 0.294580 0.459971 0.290917 0.311738 0.491402 -0.880400 0.439384 -0.746069 0.291034 0.427632 0.448871 -0.770876 0.470427 -0.775727 0.467837 -0.782892 0.309266 -0.863894 0.444471 0.429145 -0.748707 0.452563 0.310339 -0.897699 0.413047 0.486081 -0.00000 2.0948 -0.6021 1.1947 2.4856 -49.0530 -73.1614 -52.1639 -5.6788 2.8705 8.9795 9.0731 -15.0353 5.9622 -5.6788 2.8705 8.9795 79.2793 -23.3450 -28.0538 -2.6169 -11.9715 37.1459 -10.0567 13.4392 23.6226 -13.1774 -1481.9040 -941.3860 -529.0137 -123.6843 38.5707 -82.8453 53.6507 51.1486 62.4273 -311.4219 -238.0467 -235.0906 31.0447 -32.4944 26.6462 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF80 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3508499 RMSD=7.686e-09 Dipole=0.4296871,-0.0537577,-0.8767936 Quadrupole=-12.4141777,5.5096366,6.9045412,-4.7014344,-4.7735167,-1.0216257 PG=C01 [X(H18O9)] 0 1.5349933138 -2.2855184471 -1.7457315712 0 2.343617147 -2.4838564575 -2.2335667259 0 1.1009628223 -1.5640900043 -2.2488555112 0 -1.8180350605 -2.2389582418 -1.6428580074 0 -0.2871757029 -1.6655867041 2.8936788377 0 0.4919256323 0.59317762 -2.1651763484 0 1.090185995 1.5608349929 -0.869263166 0 1.4558295033 0.8307992393 -0.3204992856 0 0.5583937436 1.6485369435 2.9178659417 0 1.4571057128 1.7778037684 2.5890910892 0 0.3278067337 1.8994900083 -0.359123829 0 0.3824090985 0.6903093248 2.792054815 0 -0.0931048045 -0.9575862449 2.2679065692 0 -0.9234325708 -0.789981624 1.7551160527 0 -2.063837302 -1.3111648963 -1.7451898092 0 -1.2819734844 -0.8884707047 -2.1638814416 0 0.1799178372 -0.1097948198 -2.790079042 0 0.2220402532 0.2624964959 -3.6790292277 0 2.0514336724 -0.6723927491 0.4979440377 0 1.9107954796 -1.3000165944 -0.2413715557 0 1.3311401262 -0.8597665692 1.1323065706 0 -1.0421532169 2.3380893081 0.7923601328 0 -0.5113131145 2.2251791333 1.6148656596 0 -1.4500006114 3.2107485161 0.8481400293 0 -2.2377345936 -0.1966970818 0.7941177432 0 -1.9364984308 0.7304390131 0.7148347402 0 -2.1689523455 -0.5757501627 -0.1094113645