Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF200 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:1.1738,-.5521,2.1006;.3877,-.9798,1.7055;1.5584,-.0569,1.3562;-1.8822,.3271,-1.3472;-1.4867,-.8464,.3336;1.4979,.0376,-1.6592;1.8202,1.0431,-.1872;2.5855,1.6264,-.1826;-.4169,2.3836,.5912;-.4786,3.3399,.5024;1.0484,1.6158,.0176;-.3485,2.1975,1.5602;-1.016,-1.6081,.7716;-1.6902,-2.1145,1.2349;-2.1654,.4522,-.4129;-1.6281,1.199,-.0884;1.2601,-.5862,-2.3716;1.1071,-1.4317,-1.9002;-1.284,.0506,-2.9597;-1.6818,-.7864,-3.217;-.3386,-.1712,-2.7751;.7449,-2.8674,-.888;1.5289,-2.8943,-.3309;.0599,-2.4676,-.3111;-.1316,1.5922,3.1429;.3639,.7856,2.8649;-1.0006,1.2649,3.3953; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211519/Gau-21250.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211519/" 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 CONF200 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 1 1 1 2 4 4 5 5 6 6 7 7 9 9 9 9 12 13 13 15 17 17 18 19 19 22 22 25 25 2 3 26 13 15 19 13 15 7 17 8 11 10 11 12 16 25 14 24 16 18 21 22 20 21 23 24 26 27 0.9782 0.9732 1.7406 1.7993 0.9843 1.742 0.9968 1.6444 1.8116 0.9763 0.9622 0.9827 0.9624 1.7509 0.9891 1.8255 1.7083 0.9621 1.7518 0.9755 0.98 1.7003 1.7937 0.9618 0.9885 0.9621 0.9807 0.9866 0.9623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 8 10 10 10 11 11 12 2 2 2 5 5 14 4 4 5 6 6 18 4 4 20 18 18 23 12 12 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 26 26 8 11 11 11 12 16 12 16 16 5 14 24 14 24 24 5 16 16 18 21 21 20 21 21 23 24 24 26 27 27 103.367 98.0171 97.3909 118.8058 110.6765 105.688 117.332 106.3692 124.6098 100.4036 98.5523 106.7676 109.2464 118.7178 90.7413 106.4383 113.1625 118.0229 102.2281 104.7479 103.0783 103.7806 104.2571 100.2512 104.1065 101.0175 104.4903 100.631 98.4311 103.8822 95.3018 104.406 104.4375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 15 13 7 7 9 9 17 17 13 1 1 15 13 7 7 9 9 17 17 13 1 2 4 5 6 11 12 16 18 21 24 26 2 4 5 6 11 12 16 18 21 24 26 13 19 15 17 9 25 15 22 19 22 25 13 19 15 17 9 25 15 22 19 22 25 6 3 6 4 1 3 2 1 5 6 4 6 3 6 4 1 3 2 1 5 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 172.1507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.3198 176.442 176.2239 169.1655 170.1842 170.8236 174.2955 176.7914 174.7077 171.2273 183.0661 178.602 181.3398 186.7802 182.6473 183.9426 182.7621 176.6627 180.4482 175.3435 184.1782 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 3 3 3 26 26 26 2 2 3 3 6 6 6 8 8 8 8 8 11 11 10 10 11 11 12 12 10 10 11 11 16 16 2 2 14 14 24 24 2 2 5 5 14 14 5 5 16 16 6 6 18 18 6 6 21 21 1 1 1 1 1 1 1 1 1 1 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 17 17 17 17 17 17 17 17 13 13 13 13 13 13 25 25 25 25 9 9 9 9 9 9 17 17 17 17 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 19 19 22 22 22 22 5 14 24 5 14 24 12 27 12 27 10 12 16 10 12 16 18 21 18 21 4 5 4 5 4 5 26 27 26 27 26 27 4 16 4 16 4 16 18 23 18 23 18 23 20 21 20 21 4 20 4 20 23 24 23 24 -52.2896 -174.6595 61.9622 46.3619 -76.0079 160.6138 -71.2328 33.4835 32.823 137.5393 -110.4847 135.24 27.2463 23.7676 -90.5077 161.4986 131.7794 -125.284 -104.0494 -1.1129 82.7955 -172.566 -48.9127 55.7257 -151.4326 -46.7941 -151.2773 103.3688 -28.6342 -133.9881 71.5012 -33.8526 105.6586 -2.3754 -124.6315 127.3344 7.5491 -100.485 -81.824 20.2227 28.4708 130.5175 155.4637 -102.4896 62.7076 -45.0316 169.0832 61.344 -40.2602 -147.4394 66.5353 -40.6439 -48.8875 56.5225 -155.2596 -49.8496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 607.1653390942 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= 2.15D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 26 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00177 0.00201 0.00253 0.00296 0.00378 0.00389 0.00441 0.00484 0.00572 0.00739 0.00816 0.01019 0.01233 0.01404 0.01588 0.01891 0.02224 0.02503 0.02807 0.03317 0.03712 0.03958 0.04132 0.04352 0.04418 0.04790 0.04807 0.04992 0.05206 0.05286 0.05389 0.05503 0.05866 0.05993 0.06032 0.06078 0.06328 0.06567 0.06736 0.06861 0.07062 0.07168 0.07293 0.07555 0.07908 0.08110 0.08336 0.08434 0.08876 0.09298 0.10019 0.10522 0.11252 0.11966 0.12934 0.19702 0.45134 0.47365 0.48126 0.48418 0.49059 0.49431 0.49864 0.50313 0.50672 0.51009 0.52265 0.53784 0.54979 0.54983 0.55051 0.55100 0.55201 0.57253 -4.18656378e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 1.85138 1.84858 3.37147 3.43734 1.85648 3.40466 1.87493 3.23939 3.42015 1.85054 1.82383 1.85811 1.82367 3.37501 1.86499 3.43805 3.33231 1.82311 3.34947 1.85042 1.85504 3.30679 3.41569 1.82385 1.86764 1.82381 1.85719 1.86396 1.82391 1.81637 1.73793 1.70270 2.10188 2.01415 1.85151 2.12317 1.86090 2.13016 1.76313 1.66829 1.87655 1.84703 2.12818 1.53200 1.86268 1.97432 2.09726 1.83595 1.83338 1.83399 1.82877 1.80010 1.79196 1.92362 1.72789 1.83433 1.89085 1.73128 1.83198 1.66631 1.92755 1.83576 3.04211 3.07056 3.04479 3.08490 2.91072 2.91862 3.03028 3.12399 3.07069 3.02720 3.00902 3.22319 3.13377 3.17465 3.19101 3.21409 3.17774 3.15630 3.05715 3.07874 3.15015 3.25871 -0.81951 -2.93424 1.15754 0.91165 -1.20309 2.88870 -1.26065 0.68275 0.57214 2.51554 -1.98156 2.25271 0.36494 0.50155 -1.54737 2.84805 2.25163 -2.17961 -1.76045 0.09150 1.48005 -2.89491 -0.84561 1.06262 -2.63853 -0.73031 -2.79960 1.62009 -0.57555 -2.43905 1.11352 -0.74998 1.75290 -0.16158 -2.23412 2.13459 0.13674 -1.77774 -1.26913 0.66298 0.57643 2.50854 2.80953 -1.54155 1.18110 -0.72767 3.09255 1.18379 -0.78465 -2.76346 1.10252 -0.87628 -1.04891 0.85363 -2.90634 -1.00380 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00014 0.00012 -0.00001 0.00021 0.00003 -0.00008 0.00004 -0.00000 0.00000 0.00003 0.00001 -0.00025 0.00001 -0.00038 0.00010 0.00000 -0.00016 0.00003 0.00002 -0.00011 -0.00016 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00009 -0.00002 0.00016 0.00000 0.00019 -0.00005 -0.00020 -0.00006 0.00004 0.00010 -0.00004 0.00017 -0.00013 -0.00001 0.00001 -0.00001 -0.00020 0.00004 -0.00010 0.00006 -0.00004 -0.00007 -0.00015 -0.00003 -0.00001 -0.00033 -0.00009 -0.00004 0.00005 -0.00009 -0.00009 0.00010 0.00009 0.00015 -0.00002 0.00007 0.00003 -0.00008 0.00002 0.00000 0.00002 -0.00022 0.00015 0.00008 -0.00012 -0.00026 -0.00004 -0.00003 -0.00010 0.00004 0.00003 -0.00009 -0.00010 0.00022 0.00020 0.00021 0.00031 0.00028 0.00029 0.00001 -0.00012 0.00004 -0.00010 -0.00043 -0.00041 -0.00052 -0.00035 -0.00033 -0.00044 0.00043 0.00038 0.00050 0.00045 0.00056 0.00032 0.00036 0.00012 0.00040 0.00016 -0.00004 0.00004 0.00012 0.00021 0.00017 0.00025 -0.00027 -0.00024 -0.00008 -0.00005 -0.00017 -0.00013 0.00012 -0.00027 0.00002 -0.00037 0.00003 -0.00036 0.00005 0.00010 -0.00009 -0.00004 0.00002 0.00019 0.00005 0.00023 0.00006 -0.00010 0.00010 -0.00006 0.00000 -0.00001 0.00004 -0.00002 -0.00001 0.00013 -0.00002 0.00019 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00013 0.00003 0.00000 -0.00008 0.00001 0.00001 0.00002 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00001 -0.00003 0.00013 -0.00000 0.00007 0.00001 -0.00011 0.00005 0.00001 -0.00001 -0.00004 0.00011 -0.00014 -0.00003 0.00004 0.00005 0.00009 0.00002 0.00003 -0.00004 0.00002 0.00001 0.00004 -0.00007 -0.00001 0.00005 -0.00005 -0.00003 0.00006 0.00004 -0.00002 0.00005 -0.00009 -0.00007 -0.00003 -0.00009 0.00002 0.00014 0.00005 0.00013 0.00004 -0.00011 -0.00018 -0.00026 0.00016 0.00010 0.00013 0.00011 0.00001 0.00014 -0.00008 -0.00006 -0.00002 0.00002 -0.00002 0.00002 0.00005 0.00001 0.00005 -0.00003 0.00000 -0.00005 -0.00001 0.00009 -0.00003 -0.00002 0.00022 0.00010 0.00011 -0.00019 -0.00020 -0.00004 -0.00005 -0.00004 0.00010 -0.00006 0.00008 -0.00013 0.00001 -0.00016 -0.00017 -0.00000 -0.00001 0.00003 0.00002 0.00007 0.00003 0.00012 0.00008 0.00027 0.00022 -0.00017 -0.00014 -0.00026 -0.00023 -0.00021 -0.00018 -0.00018 -0.00012 -0.00013 -0.00007 0.00004 -0.00001 0.00001 -0.00003 0.00032 0.00029 0.00027 0.00024 -0.00000 0.00000 -0.00010 0.00010 -0.00003 0.00034 0.00001 0.00010 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00024 0.00000 -0.00051 0.00013 0.00001 -0.00023 0.00004 0.00003 -0.00009 -0.00022 0.00001 0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 -0.00005 0.00011 -0.00006 0.00029 -0.00000 0.00026 -0.00004 -0.00031 -0.00000 0.00005 0.00009 -0.00007 0.00028 -0.00027 -0.00004 0.00005 0.00004 -0.00010 0.00005 -0.00006 0.00002 -0.00002 -0.00006 -0.00011 -0.00010 -0.00001 -0.00027 -0.00014 -0.00007 0.00011 -0.00005 -0.00011 0.00015 0.00000 0.00009 -0.00005 -0.00002 0.00005 0.00006 0.00007 0.00013 0.00005 -0.00033 -0.00003 -0.00018 0.00004 -0.00016 0.00010 0.00008 -0.00009 0.00018 -0.00005 -0.00015 -0.00012 0.00024 0.00018 0.00023 0.00036 0.00029 0.00034 -0.00002 -0.00012 -0.00001 -0.00011 -0.00034 -0.00045 -0.00054 -0.00013 -0.00023 -0.00033 0.00024 0.00018 0.00045 0.00040 0.00052 0.00042 0.00030 0.00021 0.00026 0.00017 -0.00021 -0.00013 0.00012 0.00020 0.00019 0.00027 -0.00020 -0.00021 0.00004 0.00003 0.00010 0.00009 -0.00005 -0.00041 -0.00024 -0.00060 -0.00018 -0.00053 -0.00013 -0.00002 -0.00022 -0.00011 0.00005 0.00018 0.00006 0.00019 0.00038 0.00019 0.00037 0.00018 1.85138 1.84858 3.37137 3.43744 1.85645 3.40500 1.87493 3.23949 3.42012 1.85054 1.82383 1.85813 1.82369 3.37478 1.86499 3.43754 3.33244 1.82312 3.34923 1.85046 1.85507 3.30670 3.41547 1.82385 1.86766 1.82382 1.85723 1.86398 1.82393 1.81638 1.73788 1.70280 2.10182 2.01444 1.85151 2.12344 1.86086 2.12985 1.76313 1.66834 1.87664 1.84695 2.12846 1.53173 1.86264 1.97437 2.09730 1.83585 1.83344 1.83393 1.82879 1.80008 1.79190 1.92351 1.72779 1.83432 1.89057 1.73114 1.83191 1.66643 1.92749 1.83566 3.04225 3.07056 3.04488 3.08485 2.91070 2.91867 3.03035 3.12407 3.07082 3.02725 3.00869 3.22316 3.13360 3.17469 3.19085 3.21419 3.17782 3.15621 3.05734 3.07869 3.15000 3.25859 -0.81926 -2.93406 1.15777 0.91201 -1.20279 2.88904 -1.26067 0.68263 0.57212 2.51543 -1.98190 2.25226 0.36440 0.50142 -1.54760 2.84772 2.25186 -2.17943 -1.75999 0.09190 1.48057 -2.89449 -0.84531 1.06282 -2.63827 -0.73014 -2.79981 1.61996 -0.57543 -2.43884 1.11371 -0.74970 1.75270 -0.16179 -2.23408 2.13462 0.13684 -1.77765 -1.26917 0.66258 0.57619 2.50794 2.80935 -1.54208 1.18097 -0.72769 3.09233 1.18368 -0.78460 -2.76327 1.10258 -0.87609 -1.04853 0.85382 -2.90597 -1.00362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001333 0.000325 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.004120e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 6 7 7 9 9 9 9 12 13 13 15 17 17 18 19 19 22 22 25 25 2 3 26 13 15 19 13 15 7 17 8 11 10 11 12 16 25 14 24 16 18 21 22 20 21 23 24 26 27 0.9797 0.9782 1.7841 1.819 0.9824 1.8017 0.9922 1.7142 1.8099 0.9793 0.9651 0.9833 0.965 1.786 0.9869 1.8193 1.7634 0.9647 1.7725 0.9792 0.9816 1.7499 1.8075 0.9651 0.9883 0.9651 0.9828 0.9864 0.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 8 10 10 10 11 11 12 2 2 2 5 5 14 4 4 5 6 6 18 4 4 20 18 18 23 12 12 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 26 26 8 11 11 11 12 16 12 16 16 5 14 24 14 24 24 5 16 16 18 21 21 20 21 21 23 24 24 26 27 27 104.0701 99.5759 97.5575 120.4287 115.4023 106.0839 121.6489 106.6219 122.049 101.0201 95.5859 107.5181 105.8269 121.9356 87.7771 106.7236 113.1203 120.1641 105.1923 105.0452 105.0801 104.7811 103.138 102.6717 110.2154 99.0011 105.0995 108.3376 99.1951 104.9648 95.4727 110.4403 105.1815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 1 15 13 7 7 9 9 17 17 13 1 1 15 13 7 7 9 9 17 17 13 2 4 5 6 11 12 16 18 21 24 26 2 4 5 6 11 12 16 18 21 24 13 19 15 17 9 25 15 22 19 22 25 13 19 15 17 9 25 15 22 19 22 6 3 6 4 1 3 2 1 5 6 4 6 3 6 4 1 3 2 1 5 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.2999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.9302 174.4536 176.7518 166.7718 167.2245 173.6225 178.9917 175.9374 173.4456 172.4042 184.6752 179.5521 181.8939 182.8313 184.154 182.0714 180.8426 175.1619 176.3986 180.49 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 3 3 3 26 26 26 2 2 3 3 6 6 6 8 8 8 8 8 11 11 10 10 11 11 12 12 10 10 11 11 16 16 2 2 14 14 24 24 2 2 5 5 14 14 5 5 16 16 6 6 18 18 6 6 21 1 1 1 1 1 1 1 1 1 1 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 17 17 17 17 17 17 17 13 13 13 13 13 13 25 25 25 25 9 9 9 9 9 9 17 17 17 17 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 19 19 22 22 22 5 14 24 5 14 24 12 27 12 27 10 12 16 10 12 16 18 21 18 21 4 5 4 5 4 5 26 27 26 27 26 27 4 16 4 16 4 16 18 23 18 23 18 23 20 21 20 21 4 20 4 20 23 24 23 -46.9542 -168.1197 66.3222 52.2337 -68.9318 165.5101 -72.2299 39.1187 32.7811 144.1297 -113.535 129.0708 20.9098 28.7367 -88.6575 163.1814 129.0088 -124.8824 -100.8662 5.2427 84.8007 -165.866 -48.4498 60.8835 -151.1768 -41.8435 -160.4055 92.8241 -32.9766 -139.747 63.8 -42.9704 100.4338 -9.2578 -128.0056 122.3029 7.8346 -101.857 -72.7155 37.9862 33.0272 143.7289 160.9742 -88.3241 67.6718 -41.6923 177.1901 67.8259 -44.9573 -158.3344 63.1698 -50.2072 -60.0982 48.9093 -166.521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0257180752 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:1.1738,-.5521,2.1005;.3877,-.9798,1.7055;1.5584,-.0569,1.3562;-1.8822,.3271,-1.3472;-1.4867,-.8464,.3335;1.4979,.0376,-1.6592;1.8203,1.0431,-.1872;2.5855,1.6264,-.1826;-.4169,2.3836,.5912;-.4786,3.3399,.5025;1.0484,1.6158,.0176;-.3485,2.1975,1.5602;-1.016,-1.6081,.7716;-1.6902,-2.1145,1.2349;-2.1654,.4522,-.4129;-1.6281,1.199,-.0884;1.2601,-.5862,-2.3716;1.1071,-1.4317,-1.9002;-1.284,.0506,-2.9597;-1.6818,-.7864,-3.217;-.3386,-.1712,-2.7751;.7449,-2.8674,-.888;1.5289,-2.8943,-.3309;.0599,-2.4676,-.3111;-.1316,1.5922,3.1429;.3639,.7856,2.8649;-1.0006,1.2649,3.3953; 0.000000 0.978231 0.000000 0.973244 1.531126 0.000000 4.690321 4.022378 4.392440 0.000000 3.207353 2.326682 3.307832 2.087690 0.000000 3.819461 3.686291 3.017479 3.406828 3.696006 0.000000 2.862944 3.118784 1.913287 3.945438 3.844142 1.811564 0.000000 3.457131 3.897150 2.501282 4.796326 4.792077 2.426395 0.962204 0.000000 3.664272 3.633424 3.231547 3.183403 3.412315 3.772940 2.721730 3.191658 0.000000 4.520182 4.567037 4.051678 3.803746 4.309284 4.414154 3.321965 3.576864 0.962369 0.000000 3.009028 3.165886 2.202221 3.480226 3.548105 2.346186 0.982688 1.550117 1.750921 2.353557 0.000000 3.188999 3.264730 2.959726 3.782037 3.473529 4.294105 3.014909 3.460085 0.989070 1.562346 2.160889 0.000000 2.770659 1.799273 3.061984 2.997436 0.996819 3.864829 3.999102 4.933927 4.040482 4.984397 3.901805 3.943369 0.000000 3.375319 2.413835 3.847324 3.558920 1.569102 4.813690 4.931171 5.855390 4.719001 5.635188 4.785105 4.527618 0.962106 0.000000 4.298340 3.613332 4.153912 0.984307 1.644370 3.891662 4.035505 4.899236 2.792107 3.467286 3.444949 3.200020 2.639823 3.086899 0.000000 3.963394 3.468245 3.717232 1.552189 2.093194 3.686253 3.453315 4.236299 1.825501 2.500856 2.710874 2.313543 2.998981 3.568503 0.975485 0.000000 4.473113 4.187932 3.777022 3.428925 3.864000 0.976340 2.782123 3.382906 4.517840 5.166985 3.256096 5.078987 4.013063 4.903787 4.080289 4.091663 0.000000 4.096833 3.704437 3.563430 3.512159 3.472797 1.539313 3.093148 3.806240 4.804857 5.572731 3.601207 5.221541 3.417232 4.256825 4.058380 4.205303 0.980004 0.000000 5.657793 5.061709 5.168980 1.741963 3.419268 3.071004 4.278868 5.016850 4.336400 4.843037 4.093258 5.090618 4.092184 4.737941 2.724805 3.111527 2.687769 3.006259 0.000000 6.040329 5.343334 5.652023 2.185428 3.556406 3.635461 4.979090 5.765325 5.113884 5.684060 4.866973 5.788195 4.126411 4.645828 3.103398 3.705749 3.067506 3.150975 0.961769 0.000000 5.119005 4.610527 4.547459 2.160941 3.381933 2.159137 3.582264 4.301495 4.226767 4.805191 3.593957 4.940228 3.886173 4.656541 3.050514 3.279995 1.700287 2.108190 0.988481 1.542028 0.000000 3.804737 3.227519 3.687496 4.161443 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5.251102 5.011191 4.556611 0.986630 0.000000 3.115441 3.133941 3.528933 4.914077 3.750742 5.770354 4.565185 5.078648 3.074920 3.598185 3.966176 2.159289 3.890785 4.069762 4.064385 3.540394 6.464889 6.305283 6.476213 6.956602 6.369796 6.202385 6.130411 5.365975 0.962348 1.540458 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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0.5142898 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= 2.11D-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 1.77480407e+00 -1.83206860e-01 -2.91425325e-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 0.001645626 -0.000869678 0.002702279 -0.001936073 -0.001697011 -0.001501219 0.001658218 0.001656516 -0.002936277 0.000068394 0.000353539 -0.001162222 -0.000267585 -0.000208374 0.000633092 0.001096794 0.002237656 0.002421747 -0.000035832 -0.003210043 -0.000111971 0.002520701 0.001625190 -0.000183813 -0.000443103 -0.001273139 -0.001215066 -0.000473216 0.002671208 -0.000672528 -0.001496522 0.001324965 0.000452277 -0.000252534 0.000202274 0.000478038 0.001668145 -0.000577131 0.000079436 -0.002005536 -0.001595528 0.001346662 -0.002479501 0.000054631 -0.000087496 0.001691596 0.002394984 0.001180460 0.000894467 0.000042654 -0.002909730 -0.000139351 -0.002060659 0.000753332 -0.001459976 0.002956678 -0.000652345 -0.002009245 -0.002852253 -0.001800185 0.001869279 -0.000388620 -0.000001232 -0.000190973 -0.001008300 -0.002947521 0.003260467 -0.001171586 0.001585394 -0.002257329 0.001108133 0.001842159 0.001302691 0.001697004 0.001033434 0.000874662 -0.001021441 -0.000148833 -0.003104265 -0.000391668 0.001822128 0.003260467 0.001608207 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.327432401238 -688.327432625024 -0.000000223786 -688.327432623914 0.000000001110 -688.327432628660 -0.000000004746 -688.327432628718 -0.000000000058 -688.327432629 5 6.859620005770e+02 -2.828780753989e+03 8.538238990240e+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) PT10736.200S Sat Oct 1 17:44:56 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 -0.741972 0.395502 0.354017 0.424367 0.414485 0.381376 -0.740265 0.339044 -0.769000 0.345830 0.414336 0.425276 -0.766243 0.335677 -0.782386 0.380438 -0.785240 0.401909 -0.761674 0.308826 0.433422 -0.717988 0.303991 0.410487 -0.718417 0.402631 0.311572 -0.00000 -19.13144 -19.13062 -19.12791 -19.12413 -19.12258 -19.11997 -19.11385 -19.11257 -19.11093 -1.02955 -1.02152 -1.01675 -1.01291 -1.00995 -1.00904 -0.99490 -0.99339 -0.99038 -0.54882 -0.53921 -0.53588 -0.53106 -0.52957 -0.52784 -0.52334 -0.52281 -0.52134 -0.43568 -0.43280 -0.42600 -0.40584 -0.40010 -0.38998 -0.38721 -0.38324 -0.36759 -0.33253 -0.32861 -0.32734 -0.32522 -0.32247 -0.32005 -0.31611 -0.31416 -0.31313 0.00351 0.03699 0.04556 0.05209 0.07192 0.07387 0.09691 0.10208 0.10657 0.11668 0.12831 0.13359 0.13811 0.14226 0.14531 0.15013 0.15570 0.16622 0.16938 0.17475 0.18240 0.19522 0.19820 0.20719 0.21335 0.21604 0.21855 0.22297 0.23310 0.23900 0.24796 0.25525 0.26198 0.26439 0.26853 0.27538 0.27696 0.28019 0.28125 0.28835 0.29428 0.30047 0.30412 0.30734 0.32387 0.33485 0.38145 0.40072 0.41485 0.42756 0.44993 0.46163 0.47811 0.50207 0.50710 0.51212 0.53467 0.54390 0.55635 0.56751 0.57073 0.57342 0.58800 0.59050 0.59788 0.61887 0.62390 0.64288 0.65829 0.65947 0.67406 0.69309 0.93176 0.95113 0.95689 0.97171 0.97595 0.97946 0.99541 1.00955 1.01978 1.02937 1.04192 1.04718 1.04931 1.05498 1.06057 1.07013 1.08219 1.08431 1.08701 1.09404 1.10474 1.10748 1.11449 1.11687 1.12571 1.13653 1.16092 1.22289 1.22961 1.24875 1.26158 1.27319 1.28818 1.29300 1.30570 1.31151 1.32194 1.33447 1.33978 1.35376 1.37493 1.37953 1.39013 1.40128 1.41473 1.42513 1.44773 1.45578 1.46267 1.48696 1.49981 1.52961 1.54796 1.56474 1.58753 1.59741 1.60346 1.60961 1.62942 1.64964 1.66784 1.69033 1.70115 1.70819 1.72154 1.73925 1.77310 1.77951 1.79983 1.81546 1.83190 1.85182 2.02364 2.02986 2.03478 2.03855 2.05704 2.06431 2.21636 2.24726 2.28525 2.29620 2.31434 2.31671 2.34078 2.35015 2.37799 2.42116 2.44006 2.45659 2.56314 2.56665 2.57220 2.60056 2.60789 2.61808 2.68844 2.69769 2.71134 2.72041 2.73172 2.73896 2.76422 2.78397 2.80668 2.81221 2.85097 2.86683 3.06518 3.07034 3.08343 3.08482 3.09534 3.10132 3.10676 3.11711 3.12020 3.13265 3.13948 3.14934 3.15526 3.16610 3.17561 3.18568 3.19014 3.20756 3.29531 3.29701 3.30384 3.31669 3.32116 3.33159 3.34803 3.35353 3.37095 3.68654 3.69666 3.69972 3.71221 3.72294 3.73390 3.74218 3.75233 3.76149 3.90159 3.90425 3.91328 3.91643 3.92687 3.93132 3.93538 3.94721 3.96142 5.00068 5.00647 5.01818 5.02044 5.02685 5.04397 5.04631 5.05696 5.06763 5.35797 5.37014 5.39297 5.42888 5.43347 5.44863 5.46071 5.47984 5.51884 5.64683 5.65396 5.65838 5.67095 5.68074 5.68728 5.71838 5.74767 5.76837 49.87617 49.88289 49.89191 49.90623 49.92477 49.93459 49.93877 49.95435 49.97336 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 -0.748742 0.392428 0.364206 0.407084 0.394599 0.385092 -0.728786 0.339646 -0.750223 0.349581 0.397210 0.411856 -0.746603 0.339628 -0.771766 0.385364 -0.789290 0.411562 -0.750895 0.312781 0.416906 -0.735178 0.312658 0.409669 -0.720385 0.395893 0.315704 -0.00000 1.79728314e+00 2.04550934e-02 -5.75432163e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5682 0.0520 -1.4626 4.7969 -71.1686 -62.4204 -52.0974 -11.3063 3.0910 -9.6604 -9.2731 -0.5249 9.7981 -11.3063 3.0910 -9.6604 6.1049 7.5062 9.6268 21.9286 -36.4312 -47.5640 29.0858 17.1172 3.5680 -26.3800 -1646.8476 -821.2393 -466.2695 8.0498 -12.6537 -163.7554 -35.7093 54.3171 -88.3350 -398.6644 -326.3490 -230.5043 17.8753 -12.3310 1.8965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3274326 9.142E-9 6.538E-6 0.9795814,9.9732659,-10.9528473,5.9535392,-5.2369759,-2.1989426 C01 [X(H18O9)] -0.5077419 0.7667716 1.6480372 0.000005624 -0.000004410 0.000004880 0.000000270 0.000002869 -0.000005878 0.000003479 0.000001784 0.000000014 -0.000006305 -0.000000294 0.000006190 0.000001530 -0.000014974 0.000011875 0.000009159 0.000004292 0.000005264 -0.000014387 0.000006849 -0.000010275 -0.000000954 0.000004318 -0.000002852 0.000005498 -0.000008272 0.000000719 -0.000015311 -0.000002592 -0.000001923 -0.000003090 0.000007909 0.000004391 -0.000008224 -0.000001875 0.000005938 0.000010603 -0.000005305 -0.000002065 -0.000002466 -0.000003226 -0.000005442 0.000000545 -0.000004931 -0.000008075 0.000001073 0.000007488 0.000007596 -0.000003016 0.000013761 -0.000011207 -0.000002824 -0.000003113 0.000007058 -0.000004506 0.000002665 -0.000010065 -0.000000404 -0.000002852 0.000001236 0.000003916 -0.000002775 0.000005617 0.000011449 -0.000004884 -0.000012472 0.000008370 0.000006233 0.000000303 0.000005144 0.000012602 0.000009098 -0.000000908 0.000001486 -0.000005539 -0.000000567 -0.000007453 0.000005018 -0.000003697 -0.000005300 0.000000597 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:1.2119,-.523,1.9764;.428,-.9948,1.6261;1.5317,.0037,1.2167;-1.8367,.3441,-1.3677;-1.4995,-.9311,.3777;1.5114,.0055,-1.5827;1.7798,1.165,-.2192;2.5599,1.7331,-.2071;-.4956,2.4618,.622;-.6797,3.4058,.5425;1.0165,1.7459,-.0031;-.41,2.2711,1.5866;-1.0482,-1.6932,.8249;-1.7264,-2.1627,1.3252;-2.1194,.4466,-.4324;-1.5964,1.2003,-.09;1.31,-.6498,-2.282;1.1376,-1.4867,-1.7987;-1.2008,.1275,-3.0394;-1.6257,-.6288,-3.4625;-.2878,-.1802,-2.8189;.6795,-2.9787,-.8871;1.4337,-3.2493,-.349;.0423,-2.5848,-.251;-.0574,1.6111,3.1833;.3953,.7998,2.8519;-.8668,1.295,3.6036; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF200 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:1.2119,-.523,1.9764;.428,-.9948,1.6261;1.5317,.0037,1.2167;-1.8367,.3441,-1.3677;-1.4995,-.9311,.3777;1.5114,.0055,-1.5827;1.7798,1.165,-.2192;2.5599,1.7331,-.2071;-.4956,2.4618,.622;-.6797,3.4058,.5425;1.0165,1.7459,-.0031;-.41,2.2711,1.5866;-1.0482,-1.6932,.8249;-1.7264,-2.1627,1.3252;-2.1194,.4466,-.4324;-1.5964,1.2003,-.09;1.31,-.6498,-2.282;1.1376,-1.4867,-1.7987;-1.2008,.1275,-3.0394;-1.6257,-.6288,-3.4625;-.2878,-.1802,-2.8189;.6795,-2.9787,-.8871;1.4337,-3.2493,-.349;.0423,-2.5848,-.251;-.0574,1.6111,3.1833;.3953,.7998,2.8519;-.8668,1.295,3.6036; Optimization 9Agua-solo CONF200 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/CONF200/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 4 4 5 5 6 6 7 7 9 9 9 9 12 13 13 15 17 17 18 19 19 22 22 25 25 2 3 26 13 15 19 13 15 7 17 8 11 10 11 12 16 25 14 24 16 18 21 22 20 21 23 24 26 27 0.9797 0.9782 1.7841 1.819 0.9824 1.8017 0.9922 1.7142 1.8099 0.9793 0.9651 0.9833 0.965 1.786 0.9869 1.8193 1.7634 0.9647 1.7725 0.9792 0.9816 1.7499 1.8075 0.9651 0.9883 0.9651 0.9828 0.9864 0.9652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 8 10 10 10 11 11 12 2 2 2 5 5 14 4 4 5 6 6 18 4 4 20 18 18 23 12 12 26 1 1 1 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 25 25 25 3 26 26 8 11 11 11 12 16 12 16 16 5 14 24 14 24 24 5 16 16 18 21 21 20 21 21 23 24 24 26 27 27 104.0701 99.5759 97.5575 120.4287 115.4023 106.0839 121.6489 106.6219 122.049 101.0201 95.5859 107.5181 105.8269 121.9356 87.7771 106.7236 113.1203 120.1641 105.1923 105.0452 105.0801 104.7811 103.138 102.6717 110.2154 99.0011 105.0995 108.3376 99.1951 104.9648 95.4727 110.4403 105.1815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 1 15 13 7 7 9 9 17 17 13 1 1 15 13 7 7 9 9 17 17 13 1 2 4 5 6 11 12 16 18 21 24 26 2 4 5 6 11 12 16 18 21 24 26 13 19 15 17 9 25 15 22 19 22 25 13 19 15 17 9 25 15 22 19 22 25 6 3 6 4 1 3 2 1 5 6 4 6 3 6 4 1 3 2 1 5 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.2999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.9302 174.4536 176.7518 166.7718 167.2245 173.6225 178.9917 175.9374 173.4456 172.4042 184.6752 179.5521 181.8939 182.8313 184.154 182.0714 180.8426 175.1619 176.3986 180.49 186.7104 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 3 3 3 26 26 26 2 2 3 3 6 6 6 8 8 8 8 8 11 11 10 10 11 11 12 12 10 10 11 11 16 16 2 2 14 14 24 24 2 2 5 5 14 14 5 5 16 16 6 6 18 18 6 6 21 21 1 1 1 1 1 1 1 1 1 1 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 17 17 17 17 17 17 17 17 13 13 13 13 13 13 25 25 25 25 9 9 9 9 9 9 17 17 17 17 15 15 15 15 15 15 25 25 25 25 25 25 15 15 15 15 15 15 22 22 22 22 22 22 19 19 19 19 19 19 19 19 22 22 22 22 5 14 24 5 14 24 12 27 12 27 10 12 16 10 12 16 18 21 18 21 4 5 4 5 4 5 26 27 26 27 26 27 4 16 4 16 4 16 18 23 18 23 18 23 20 21 20 21 4 20 4 20 23 24 23 24 -46.9542 -168.1197 66.3222 52.2337 -68.9318 165.5101 -72.2299 39.1187 32.7811 144.1297 -113.535 129.0708 20.9098 28.7367 -88.6575 163.1814 129.0088 -124.8824 -100.8662 5.2427 84.8007 -165.866 -48.4498 60.8835 -151.1768 -41.8435 -160.4055 92.8241 -32.9766 -139.747 63.8 -42.9704 100.4338 -9.2578 -128.0056 122.3029 7.8346 -101.857 -72.7155 37.9862 33.0272 143.7289 160.9742 -88.3241 67.6718 -41.6923 177.1901 67.8259 -44.9573 -158.3344 63.1698 -50.2072 -60.0982 48.9093 -166.521 -57.5136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00063 0.00065 0.00097 0.00106 0.00127 0.00154 0.00188 0.00210 0.00300 0.00344 0.00377 0.00395 0.00411 0.00493 0.00530 0.00634 0.00659 0.00738 0.00771 0.00833 0.00948 0.00971 0.01009 0.01104 0.01144 0.01176 0.01228 0.01276 0.01307 0.01315 0.01365 0.01400 0.01431 0.01481 0.01528 0.01555 0.01607 0.01704 0.01733 0.01786 0.01879 0.01914 0.02003 0.02097 0.02119 0.02978 0.04089 0.04339 0.04653 0.05068 0.05257 0.06063 0.06204 0.06428 0.07168 0.08306 0.11057 0.39826 0.42217 0.43056 0.43790 0.44272 0.44551 0.44839 0.45423 0.46029 0.46313 0.46514 0.47576 0.52612 0.52649 0.52744 0.52748 0.52754 0.52805 Angle between quadratic step and forces= 70.52 degrees. 1 2 3 0.00194071 0.00000244 0.00000000 0.00000170 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 1.85138 1.84858 3.37147 3.43734 1.85648 3.40466 1.87493 3.23939 3.42015 1.85054 1.82383 1.85811 1.82367 3.37501 1.86499 3.43805 3.33231 1.82311 3.34947 1.85042 1.85504 3.30679 3.41569 1.82385 1.86764 1.82381 1.85719 1.86396 1.82391 1.81637 1.73793 1.70270 2.10188 2.01415 1.85151 2.12317 1.86090 2.13016 1.76313 1.66829 1.87655 1.84703 2.12818 1.53200 1.86268 1.97432 2.09726 1.83595 1.83338 1.83399 1.82877 1.80010 1.79196 1.92362 1.72789 1.83433 1.89085 1.73128 1.83198 1.66631 1.92755 1.83576 3.04211 3.07056 3.04479 3.08490 2.91072 2.91862 3.03028 3.12399 3.07069 3.02720 3.00902 3.22319 3.13377 3.17465 3.19101 3.21409 3.17774 3.15630 3.05715 3.07874 3.15015 3.25871 -0.81951 -2.93424 1.15754 0.91165 -1.20309 2.88870 -1.26065 0.68275 0.57214 2.51554 -1.98156 2.25271 0.36494 0.50155 -1.54737 2.84805 2.25163 -2.17961 -1.76045 0.09150 1.48005 -2.89491 -0.84561 1.06262 -2.63853 -0.73031 -2.79960 1.62009 -0.57555 -2.43905 1.11352 -0.74998 1.75290 -0.16158 -2.23412 2.13459 0.13674 -1.77774 -1.26913 0.66298 0.57643 2.50854 2.80953 -1.54155 1.18110 -0.72767 3.09255 1.18379 -0.78465 -2.76346 1.10252 -0.87628 -1.04891 0.85363 -2.90634 -1.00380 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 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 -0.00005 -0.00001 0.00049 0.00059 -0.00005 0.00067 -0.00006 0.00045 -0.00064 0.00003 -0.00000 -0.00000 -0.00000 -0.00042 0.00002 -0.00063 -0.00015 -0.00000 -0.00006 0.00005 0.00002 -0.00029 -0.00006 0.00000 0.00003 0.00001 0.00001 -0.00003 0.00001 0.00013 -0.00108 -0.00006 0.00002 0.00097 0.00009 0.00117 0.00010 -0.00151 0.00044 0.00036 -0.00036 0.00010 0.00187 -0.00364 0.00002 0.00083 0.00053 0.00014 0.00010 -0.00000 -0.00015 0.00016 0.00063 -0.00048 -0.00041 -0.00002 -0.00107 -0.00016 -0.00011 0.00041 -0.00028 -0.00004 0.00080 0.00002 -0.00028 -0.00030 -0.00031 -0.00037 0.00011 -0.00055 0.00048 0.00049 -0.00029 0.00029 -0.00053 0.00017 0.00029 0.00067 0.00008 -0.00032 0.00079 -0.00018 -0.00007 -0.00013 0.00174 0.00049 0.00179 0.00150 0.00025 0.00155 -0.00075 -0.00098 -0.00077 -0.00100 -0.00040 -0.00170 -0.00139 0.00085 -0.00045 -0.00014 -0.00111 -0.00052 0.00029 0.00088 0.00199 0.00224 0.00100 0.00125 0.00045 0.00070 -0.00142 -0.00145 0.00030 0.00026 0.00069 0.00066 -0.00157 -0.00169 0.00078 0.00067 0.00234 0.00222 -0.00193 -0.00308 -0.00316 -0.00431 -0.00176 -0.00291 -0.00098 -0.00058 -0.00089 -0.00049 -0.00033 0.00024 -0.00021 0.00036 0.00312 0.00254 0.00270 0.00213 -0.00005 -0.00001 0.00049 0.00059 -0.00005 0.00067 -0.00006 0.00045 -0.00064 0.00003 -0.00000 -0.00000 -0.00000 -0.00042 0.00002 -0.00063 -0.00015 -0.00000 -0.00006 0.00005 0.00002 -0.00029 -0.00006 0.00000 0.00003 0.00001 0.00001 -0.00003 0.00001 0.00013 -0.00108 -0.00006 0.00002 0.00097 0.00009 0.00117 0.00010 -0.00151 0.00043 0.00036 -0.00036 0.00010 0.00187 -0.00364 0.00002 0.00083 0.00053 0.00014 0.00010 -0.00000 -0.00015 0.00016 0.00063 -0.00048 -0.00041 -0.00002 -0.00107 -0.00016 -0.00012 0.00041 -0.00028 -0.00004 0.00080 0.00002 -0.00028 -0.00030 -0.00031 -0.00037 0.00011 -0.00055 0.00048 0.00049 -0.00029 0.00029 -0.00053 0.00017 0.00029 0.00067 0.00008 -0.00032 0.00079 -0.00018 -0.00007 -0.00013 0.00175 0.00049 0.00179 0.00150 0.00024 0.00155 -0.00075 -0.00098 -0.00077 -0.00100 -0.00040 -0.00170 -0.00140 0.00085 -0.00045 -0.00014 -0.00111 -0.00052 0.00029 0.00088 0.00199 0.00224 0.00100 0.00125 0.00045 0.00070 -0.00142 -0.00145 0.00030 0.00026 0.00069 0.00066 -0.00157 -0.00169 0.00078 0.00067 0.00234 0.00222 -0.00193 -0.00308 -0.00316 -0.00431 -0.00176 -0.00291 -0.00098 -0.00058 -0.00089 -0.00049 -0.00033 0.00024 -0.00021 0.00036 0.00312 0.00254 0.00270 0.00213 1.85133 1.84857 3.37196 3.43793 1.85643 3.40532 1.87486 3.23983 3.41951 1.85056 1.82382 1.85811 1.82367 3.37459 1.86501 3.43742 3.33215 1.82311 3.34940 1.85048 1.85507 3.30650 3.41564 1.82385 1.86767 1.82381 1.85720 1.86393 1.82392 1.81650 1.73685 1.70264 2.10190 2.01512 1.85161 2.12434 1.86100 2.12865 1.76357 1.66865 1.87618 1.84712 2.13005 1.52836 1.86269 1.97515 2.09779 1.83609 1.83349 1.83399 1.82863 1.80025 1.79259 1.92315 1.72749 1.83431 1.88978 1.73112 1.83187 1.66672 1.92726 1.83573 3.04290 3.07058 3.04451 3.08460 2.91040 2.91825 3.03040 3.12345 3.07117 3.02769 3.00873 3.22348 3.13325 3.17481 3.19130 3.21476 3.17782 3.15597 3.05794 3.07856 3.15007 3.25858 -0.81776 -2.93375 1.15933 0.91315 -1.20284 2.89024 -1.26140 0.68177 0.57137 2.51454 -1.98196 2.25101 0.36355 0.50240 -1.54781 2.84791 2.25051 -2.18013 -1.76016 0.09238 1.48204 -2.89267 -0.84461 1.06387 -2.63808 -0.72961 -2.80102 1.61863 -0.57525 -2.43878 1.11421 -0.74932 1.75133 -0.16326 -2.23333 2.13525 0.13908 -1.77552 -1.27105 0.65991 0.57327 2.50423 2.80777 -1.54446 1.18012 -0.72825 3.09166 1.18329 -0.78499 -2.76322 1.10231 -0.87593 -1.04580 0.85617 -2.90364 -1.00167 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.009132 0.001941 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.846396e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 600.6817207196 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) -0.0249272204 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.979708 0.000000 0.978225 1.543610 0.000000 4.607477 3.985482 4.259193 0.000000 3.173902 2.297266 3.281053 2.187756 0.000000 3.610592 3.531374 2.799428 3.372089 3.712936 0.000000 2.827177 3.146028 1.863345 3.882313 3.937483 1.809864 0.000000 3.416883 3.917561 2.464812 4.754707 4.890687 2.444671 0.965127 0.000000 3.695769 3.716040 3.241228 3.200340 3.546653 3.862961 2.750815 3.248849 0.000000 4.590101 4.665384 4.113196 3.789685 4.416719 4.569398 3.413249 3.722209 0.965047 0.000000 3.017342 3.242180 2.188223 3.459490 3.693387 2.401918 0.983269 1.556955 1.785981 2.435114 0.000000 3.254121 3.371902 3.007968 3.804798 3.591936 4.343844 3.046240 3.511014 0.986909 1.565308 2.199447 0.000000 2.793404 1.818963 3.112611 3.095088 0.992169 3.902989 4.154154 5.081622 4.196421 5.120023 4.095771 4.086896 0.000000 3.427267 2.468980 3.914075 3.680700 1.570353 4.862110 5.074693 5.991489 4.836824 5.719785 4.956266 4.632458 0.964748 0.000000 4.223697 3.578241 4.030570 0.982405 1.714209 3.834093 3.970549 4.858184 2.794530 3.432217 3.421411 3.213570 2.703095 3.170454 0.000000 3.889200 3.443999 3.594950 1.556720 2.184209 3.648854 3.378859 4.191986 1.819339 2.470761 2.670632 2.316228 3.083745 3.650901 0.979203 0.000000 4.261407 4.021166 3.566027 3.424319 3.878980 0.979263 2.787333 3.397905 4.623391 5.327720 3.319489 5.143514 4.037598 4.951779 4.047684 4.083500 0.000000 3.896936 3.531965 3.386627 3.519077 3.464046 1.553411 3.152624 3.863134 4.910997 5.720149 3.699831 5.289245 3.421012 4.291605 4.026391 4.196909 0.981647 0.000000 5.603798 5.067454 5.059208 1.801668 3.589809 3.081049 4.232464 4.974238 4.399116 4.883535 4.093256 5.159442 4.274446 4.956897 2.782452 3.163304 2.735356 3.100431 0.000000 6.135536 5.499554 5.680081 2.319316 3.854195 3.711779 5.033277 5.804795 5.245177 5.763049 4.958594 5.948111 4.455130 5.028411 3.252925 3.836687 3.164267 3.337603 0.965137 0.000000 5.036036 4.575324 4.430582 2.186306 3.500033 2.190894 3.583736 4.311883 4.343195 4.930732 3.652406 5.043000 4.017975 4.813811 3.072880 3.326411 1.749878 2.186168 0.988312 1.550872 0.000000 3.809702 3.211749 3.747918 4.195682 3.246660 3.175149 4.339076 5.118596 5.766952 6.682311 4.818425 5.904809 2.751088 3.368749 4.446721 4.824868 2.786953 1.807506 4.221002 4.179621 3.535447 0.000000 3.590259 3.161562 3.611551 4.964461 3.808661 3.481644 4.429822 5.110134 6.105899 7.039286 5.024543 6.133577 3.155834 3.737619 5.127452 5.389561 3.241750 2.301347 5.057815 5.091245 4.299213 0.965117 0.000000 3.252718 2.490009 3.327504 3.654561 2.346716 3.262047 4.132889 4.998435 5.149657 6.085824 4.445770 5.211563 1.772461 2.406410 3.727552 4.127665 3.078280 2.191042 4.083717 4.113610 3.533369 0.982785 1.545047 0.000000 2.760767 3.074257 2.996075 5.048033 4.051308 5.268194 3.892515 4.284894 2.734184 3.252956 3.365166 1.763380 4.178713 4.525417 4.322151 3.640254 6.070476 5.987052 6.498482 7.186301 6.268020 6.178797 6.190663 5.423034 0.000000 1.784104 2.173567 2.144534 4.795276 3.564795 4.641355 3.388505 3.861852 2.920285 3.644113 3.071084 2.100998 3.522435 3.950857 4.151525 3.575171 5.412451 5.235213 6.140601 6.782107 5.795256 5.323385 5.264970 4.605221 0.986365 0.000000 3.205204 3.290892 3.621769 5.153516 3.970113 5.849453 4.651372 5.143497 3.223163 3.722962 4.093633 2.286882 4.084508 4.229160 4.310244 3.766137 6.569664 6.398449 6.753079 7.362509 6.615109 6.389208 6.447179 5.544071 0.965172 1.550192 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:1.399,1.8603,.5199;.8433,1.7507,-.2794;1.0453,1.1991,1.148;-.9761,-1.648,-1.291;-.1899,.3374,-1.7669;-1.3121,-.1929,1.7324;.4634,-.3179,2.0603;.7861,-.4516,2.96;1.852,-1.7936,.1999;2.2921,-2.6389,.3518;.9522,-.9591,1.4974;2.5625,-1.1355,.0098;-.2201,1.3263,-1.6929;-.0571,1.676,-2.5772;-.1353,-1.3753,-1.7198;.5635,-1.5901,-1.0683;-2.2559,-.1063,1.4859;-2.3011,.7169,.953;-2.4959,-2.0587,-.4148;-3.2632,-1.8437,-.9593;-2.4684,-1.3564,.28;-2.3407,2.1509,-.1465;-2.027,2.9196,.3456;-1.5978,1.9115,-.7437;3.555,.3035,-.2217;2.8425,.9467,.0054;3.7321,.4435,-1.1601; 0.8578594 0.5820104 0.5142898 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= 2.11D-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 -688.327432628712 -688.327432629 1 6.859619808225e+02 -2.828780772589e+03 8.538239373778e+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= 3.84D+01 1.22D+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= 1.29D+00 1.23D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.35D-02 1.46D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 4.50D-05 7.66D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 8.50D-08 2.79D-05. 51 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 9.50D-11 8.46D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 6.00D-14 2.50D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 6.96D-17 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 460 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. 99.467 -0.704 99.867 -1.263 0.281 97.796 91.635 -1.036 92.199 -0.660 -0.171 91.773 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4348.200S Sat Oct 1 17:54:04 2022 -19.13144 -19.13062 -19.12791 -19.12413 -19.12258 -19.11997 -19.11385 -19.11257 -19.11093 -1.02955 -1.02152 -1.01675 -1.01291 -1.00995 -1.00904 -0.99490 -0.99339 -0.99038 -0.54882 -0.53921 -0.53588 -0.53106 -0.52957 -0.52784 -0.52334 -0.52281 -0.52134 -0.43568 -0.43280 -0.42600 -0.40584 -0.40010 -0.38998 -0.38721 -0.38324 -0.36759 -0.33253 -0.32861 -0.32734 -0.32522 -0.32247 -0.32005 -0.31611 -0.31416 -0.31313 0.00351 0.03699 0.04556 0.05209 0.07192 0.07387 0.09691 0.10208 0.10657 0.11668 0.12831 0.13359 0.13811 0.14226 0.14531 0.15013 0.15570 0.16622 0.16938 0.17475 0.18240 0.19522 0.19820 0.20719 0.21335 0.21604 0.21855 0.22297 0.23310 0.23900 0.24796 0.25525 0.26198 0.26439 0.26853 0.27538 0.27696 0.28019 0.28125 0.28835 0.29428 0.30047 0.30412 0.30734 0.32387 0.33485 0.38145 0.40072 0.41485 0.42756 0.44993 0.46163 0.47811 0.50207 0.50710 0.51212 0.53467 0.54390 0.55635 0.56751 0.57073 0.57342 0.58800 0.59050 0.59788 0.61887 0.62390 0.64288 0.65829 0.65947 0.67406 0.69309 0.93176 0.95113 0.95689 0.97171 0.97595 0.97946 0.99541 1.00955 1.01978 1.02937 1.04192 1.04718 1.04931 1.05498 1.06057 1.07013 1.08219 1.08431 1.08701 1.09404 1.10474 1.10748 1.11449 1.11687 1.12571 1.13653 1.16092 1.22289 1.22961 1.24875 1.26158 1.27319 1.28818 1.29300 1.30570 1.31151 1.32194 1.33447 1.33978 1.35376 1.37493 1.37953 1.39013 1.40128 1.41473 1.42513 1.44773 1.45578 1.46267 1.48696 1.49981 1.52961 1.54796 1.56474 1.58753 1.59741 1.60346 1.60961 1.62942 1.64964 1.66784 1.69033 1.70115 1.70819 1.72154 1.73925 1.77310 1.77951 1.79983 1.81546 1.83190 1.85182 2.02364 2.02986 2.03478 2.03855 2.05704 2.06431 2.21636 2.24726 2.28525 2.29620 2.31434 2.31671 2.34078 2.35015 2.37799 2.42116 2.44006 2.45659 2.56314 2.56665 2.57220 2.60056 2.60789 2.61808 2.68844 2.69769 2.71134 2.72041 2.73172 2.73896 2.76422 2.78397 2.80668 2.81221 2.85097 2.86683 3.06518 3.07034 3.08343 3.08482 3.09534 3.10132 3.10676 3.11711 3.12020 3.13265 3.13948 3.14934 3.15526 3.16610 3.17561 3.18568 3.19014 3.20756 3.29531 3.29701 3.30384 3.31669 3.32116 3.33159 3.34803 3.35353 3.37095 3.68654 3.69666 3.69972 3.71221 3.72294 3.73390 3.74218 3.75233 3.76149 3.90159 3.90425 3.91328 3.91643 3.92687 3.93132 3.93538 3.94721 3.96142 5.00068 5.00647 5.01818 5.02044 5.02685 5.04397 5.04631 5.05696 5.06763 5.35797 5.37014 5.39297 5.42888 5.43347 5.44863 5.46071 5.47984 5.51884 5.64683 5.65396 5.65838 5.67095 5.68074 5.68728 5.71838 5.74767 5.76837 49.87617 49.88289 49.89191 49.90623 49.92477 49.93459 49.93877 49.95435 49.97337 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 -0.748742 0.392428 0.364206 0.407084 0.394599 0.385092 -0.728786 0.339646 -0.750222 0.349581 0.397211 0.411856 -0.746602 0.339628 -0.771767 0.385364 -0.789289 0.411562 -0.750894 0.312780 0.416906 -0.735178 0.312658 0.409669 -0.720385 0.395893 0.315704 -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 0.007891 0.008070 0.011215 -0.012375 0.020682 0.007365 -0.021208 -0.012852 -0.008788 0.00000 1.79728198e+00 2.04547450e-02 -5.75431465e-01 9.94671112e+01 -7.04057510e-01 9.98672548e+01 -1.26342308e+00 2.80632219e-01 9.77958180e+01 -4.9325 -0.0010 -0.0006 0.0006 9.2996 9.9613 29.9039 40.0250 44.6752 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 28.4403 39.6119 44.5982 49.2047 52.9112 63.1529 72.3537 79.7084 87.6743 176.7277 178.8130 187.5156 193.3989 198.8391 209.0824 213.8742 226.1999 227.8929 242.7380 250.6516 256.7791 258.4949 274.6566 276.9302 283.3973 286.2214 288.4344 415.8820 419.0732 430.9122 448.4714 469.0907 481.3801 565.7749 580.8502 607.7308 620.5526 652.8289 661.4018 683.9423 717.0198 728.9997 746.8338 772.4841 785.1688 847.2366 854.3696 896.1298 1596.6751 1601.3600 1608.5225 1621.2272 1629.0329 1632.1613 1646.4950 1652.3372 1654.6393 3222.7309 3312.8996 3319.9470 3378.3688 3422.6495 3425.9927 3450.1086 3476.1283 3510.1459 3520.1345 3526.9315 3556.4598 3826.1361 3828.0626 3831.2102 3831.3725 3833.0825 3834.3089 5.9196 5.3539 5.0673 5.1961 6.4508 6.3225 6.7070 7.3556 7.1524 5.3592 4.1186 3.4562 4.6390 5.4313 6.1523 4.1000 5.1180 3.2553 4.6013 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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:1.2119,-.523,1.9764;.428,-.9948,1.6261;1.5317,.0037,1.2167;-1.8367,.3441,-1.3677;-1.4995,-.9311,.3777;1.5114,.0055,-1.5827;1.7798,1.165,-.2192;2.5599,1.7331,-.2071;-.4956,2.4618,.622;-.6797,3.4058,.5425;1.0165,1.7459,-.0031;-.41,2.2711,1.5866;-1.0482,-1.6932,.8249;-1.7264,-2.1627,1.3252;-2.1194,.4466,-.4324;-1.5964,1.2003,-.09;1.31,-.6498,-2.282;1.1376,-1.4867,-1.7987;-1.2008,.1275,-3.0394;-1.6257,-.6288,-3.4625;-.2878,-.1802,-2.8189;.6795,-2.9787,-.8871;1.4337,-3.2493,-.349;.0423,-2.5848,-.251;-.0574,1.6111,3.1833;.3953,.7998,2.8519;-.8668,1.295,3.6036; 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:1.2119,-.523,1.9764;.428,-.9948,1.6261;1.5317,.0037,1.2167;-1.8367,.3441,-1.3677;-1.4995,-.9311,.3777;1.5114,.0055,-1.5827;1.7798,1.165,-.2192;2.5599,1.7331,-.2071;-.4956,2.4618,.622;-.6797,3.4058,.5425;1.0165,1.7459,-.0031;-.41,2.2711,1.5866;-1.0482,-1.6932,.8249;-1.7264,-2.1627,1.3252;-2.1194,.4466,-.4324;-1.5964,1.2003,-.09;1.31,-.6498,-2.282;1.1376,-1.4867,-1.7987;-1.2008,.1275,-3.0394;-1.6257,-.6288,-3.4625;-.2878,-.1802,-2.8189;.6795,-2.9787,-.8871;1.4337,-3.2493,-.349;.0423,-2.5848,-.251;-.0574,1.6111,3.1833;.3953,.7998,2.8519;-.8668,1.295,3.6036; 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 CONF200 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 45 600.6817207196 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) -0.0249272204 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979708 0.000000 0.978225 1.543610 0.000000 4.607477 3.985482 4.259193 0.000000 3.173902 2.297266 3.281053 2.187756 0.000000 3.610592 3.531374 2.799428 3.372089 3.712936 0.000000 2.827177 3.146028 1.863345 3.882313 3.937483 1.809864 0.000000 3.416883 3.917561 2.464812 4.754707 4.890687 2.444671 0.965127 0.000000 3.695769 3.716040 3.241228 3.200340 3.546653 3.862961 2.750815 3.248849 0.000000 4.590101 4.665384 4.113196 3.789685 4.416719 4.569398 3.413249 3.722209 0.965047 0.000000 3.017342 3.242180 2.188223 3.459490 3.693387 2.401918 0.983269 1.556955 1.785981 2.435114 0.000000 3.254121 3.371902 3.007968 3.804798 3.591936 4.343844 3.046240 3.511014 0.986909 1.565308 2.199447 0.000000 2.793404 1.818963 3.112611 3.095088 0.992169 3.902989 4.154154 5.081622 4.196421 5.120023 4.095771 4.086896 0.000000 3.427267 2.468980 3.914075 3.680700 1.570353 4.862110 5.074693 5.991489 4.836824 5.719785 4.956266 4.632458 0.964748 0.000000 4.223697 3.578241 4.030570 0.982405 1.714209 3.834093 3.970549 4.858184 2.794530 3.432217 3.421411 3.213570 2.703095 3.170454 0.000000 3.889200 3.443999 3.594950 1.556720 2.184209 3.648854 3.378859 4.191986 1.819339 2.470761 2.670632 2.316228 3.083745 3.650901 0.979203 0.000000 4.261407 4.021166 3.566027 3.424319 3.878980 0.979263 2.787333 3.397905 4.623391 5.327720 3.319489 5.143514 4.037598 4.951779 4.047684 4.083500 0.000000 3.896936 3.531965 3.386627 3.519077 3.464046 1.553411 3.152624 3.863134 4.910997 5.720149 3.699831 5.289245 3.421012 4.291605 4.026391 4.196909 0.981647 0.000000 5.603798 5.067454 5.059208 1.801668 3.589809 3.081049 4.232464 4.974238 4.399116 4.883535 4.093256 5.159442 4.274446 4.956897 2.782452 3.163304 2.735356 3.100431 0.000000 6.135536 5.499554 5.680081 2.319316 3.854195 3.711779 5.033277 5.804795 5.245177 5.763049 4.958594 5.948111 4.455130 5.028411 3.252925 3.836687 3.164267 3.337603 0.965137 0.000000 5.036036 4.575324 4.430582 2.186306 3.500033 2.190894 3.583736 4.311883 4.343195 4.930732 3.652406 5.043000 4.017975 4.813811 3.072880 3.326411 1.749878 2.186168 0.988312 1.550872 0.000000 3.809702 3.211749 3.747918 4.195682 3.246660 3.175149 4.339076 5.118596 5.766952 6.682311 4.818425 5.904809 2.751088 3.368749 4.446721 4.824868 2.786953 1.807506 4.221002 4.179621 3.535447 0.000000 3.590259 3.161562 3.611551 4.964461 3.808661 3.481644 4.429822 5.110134 6.105899 7.039286 5.024543 6.133577 3.155834 3.737619 5.127452 5.389561 3.241750 2.301347 5.057815 5.091245 4.299213 0.965117 0.000000 3.252718 2.490009 3.327504 3.654561 2.346716 3.262047 4.132889 4.998435 5.149657 6.085824 4.445770 5.211563 1.772461 2.406410 3.727552 4.127665 3.078280 2.191042 4.083717 4.113610 3.533369 0.982785 1.545047 0.000000 2.760767 3.074257 2.996075 5.048033 4.051308 5.268194 3.892515 4.284894 2.734184 3.252956 3.365166 1.763380 4.178713 4.525417 4.322151 3.640254 6.070476 5.987052 6.498482 7.186301 6.268020 6.178797 6.190663 5.423034 0.000000 1.784104 2.173567 2.144534 4.795276 3.564795 4.641355 3.388505 3.861852 2.920285 3.644113 3.071084 2.100998 3.522435 3.950857 4.151525 3.575171 5.412451 5.235213 6.140601 6.782107 5.795256 5.323385 5.264970 4.605221 0.986365 0.000000 3.205204 3.290892 3.621769 5.153516 3.970113 5.849453 4.651372 5.143497 3.223163 3.722962 4.093633 2.286882 4.084508 4.229160 4.310244 3.766137 6.569664 6.398449 6.753079 7.362509 6.615109 6.389208 6.447179 5.544071 0.965172 1.550192 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:1.399,1.8603,.5199;.8433,1.7507,-.2794;1.0453,1.1991,1.148;-.9761,-1.648,-1.291;-.1899,.3374,-1.7669;-1.3121,-.1929,1.7324;.4634,-.3179,2.0603;.7861,-.4516,2.96;1.852,-1.7936,.1999;2.2921,-2.6389,.3518;.9522,-.9591,1.4974;2.5625,-1.1355,.0098;-.2201,1.3263,-1.6929;-.0571,1.676,-2.5772;-.1353,-1.3753,-1.7198;.5635,-1.5901,-1.0683;-2.2559,-.1063,1.4859;-2.3011,.7169,.953;-2.4959,-2.0587,-.4148;-3.2632,-1.8437,-.9593;-2.4684,-1.3564,.28;-2.3407,2.1509,-.1465;-2.027,2.9196,.3456;-1.5978,1.9115,-.7437;3.555,.3035,-.2217;2.8425,.9467,.0054;3.7321,.4435,-1.1601; 0.8578594 0.5820104 0.5142898 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= 2.11D-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 -688.327432628721 -688.327432629 1 6.859620097871e+02 -2.828780782194e+03 8.538239180183e+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. PT76.700S Sat Oct 1 17:54:14 2022 -19.13144 -19.13062 -19.12791 -19.12413 -19.12258 -19.11997 -19.11385 -19.11257 -19.11093 -1.02955 -1.02152 -1.01675 -1.01291 -1.00995 -1.00904 -0.99490 -0.99339 -0.99038 -0.54882 -0.53921 -0.53588 -0.53106 -0.52957 -0.52784 -0.52334 -0.52281 -0.52134 -0.43568 -0.43280 -0.42600 -0.40584 -0.40010 -0.38998 -0.38721 -0.38324 -0.36759 -0.33253 -0.32861 -0.32734 -0.32522 -0.32247 -0.32005 -0.31611 -0.31416 -0.31313 0.00351 0.03699 0.04556 0.05209 0.07192 0.07387 0.09691 0.10208 0.10657 0.11668 0.12831 0.13359 0.13811 0.14226 0.14531 0.15013 0.15570 0.16622 0.16938 0.17475 0.18240 0.19522 0.19820 0.20719 0.21335 0.21604 0.21855 0.22297 0.23310 0.23900 0.24796 0.25525 0.26198 0.26439 0.26853 0.27538 0.27696 0.28019 0.28125 0.28835 0.29428 0.30047 0.30412 0.30734 0.32387 0.33485 0.38145 0.40072 0.41485 0.42756 0.44993 0.46163 0.47811 0.50207 0.50710 0.51212 0.53467 0.54390 0.55635 0.56751 0.57073 0.57342 0.58800 0.59050 0.59788 0.61887 0.62390 0.64288 0.65829 0.65947 0.67406 0.69309 0.93176 0.95113 0.95689 0.97171 0.97595 0.97946 0.99541 1.00955 1.01978 1.02937 1.04192 1.04718 1.04931 1.05498 1.06057 1.07013 1.08219 1.08431 1.08701 1.09404 1.10474 1.10748 1.11449 1.11687 1.12571 1.13653 1.16092 1.22289 1.22961 1.24875 1.26158 1.27319 1.28818 1.29300 1.30570 1.31151 1.32194 1.33447 1.33978 1.35376 1.37493 1.37953 1.39013 1.40128 1.41473 1.42513 1.44773 1.45578 1.46267 1.48696 1.49981 1.52961 1.54796 1.56474 1.58753 1.59741 1.60346 1.60961 1.62942 1.64964 1.66784 1.69033 1.70115 1.70819 1.72154 1.73925 1.77310 1.77951 1.79983 1.81546 1.83190 1.85182 2.02364 2.02986 2.03478 2.03855 2.05704 2.06431 2.21636 2.24726 2.28525 2.29620 2.31434 2.31671 2.34078 2.35015 2.37799 2.42116 2.44006 2.45659 2.56314 2.56665 2.57220 2.60056 2.60789 2.61808 2.68844 2.69769 2.71134 2.72041 2.73172 2.73896 2.76422 2.78397 2.80668 2.81221 2.85097 2.86683 3.06518 3.07034 3.08343 3.08482 3.09534 3.10132 3.10676 3.11711 3.12020 3.13265 3.13948 3.14934 3.15526 3.16610 3.17561 3.18568 3.19014 3.20756 3.29531 3.29701 3.30384 3.31669 3.32116 3.33159 3.34803 3.35353 3.37095 3.68654 3.69666 3.69972 3.71221 3.72294 3.73390 3.74218 3.75233 3.76149 3.90159 3.90425 3.91328 3.91643 3.92687 3.93132 3.93538 3.94721 3.96142 5.00068 5.00647 5.01818 5.02044 5.02685 5.04397 5.04630 5.05696 5.06763 5.35797 5.37014 5.39297 5.42888 5.43347 5.44863 5.46071 5.47984 5.51884 5.64683 5.65396 5.65838 5.67095 5.68074 5.68728 5.71838 5.74767 5.76837 49.87617 49.88289 49.89191 49.90623 49.92477 49.93459 49.93877 49.95435 49.97336 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 -0.748742 0.392428 0.364206 0.407084 0.394600 0.385093 -0.728786 0.339646 -0.750223 0.349581 0.397210 0.411857 -0.746603 0.339629 -0.771766 0.385364 -0.789290 0.411563 -0.750895 0.312781 0.416906 -0.735178 0.312658 0.409669 -0.720385 0.395893 0.315704 0.00000 4.5682 0.0520 -1.4626 4.7969 -71.1686 -62.4204 -52.0974 -11.3063 3.0910 -9.6604 -9.2731 -0.5249 9.7981 -11.3063 3.0910 -9.6604 6.1049 7.5062 9.6268 21.9286 -36.4312 -47.5640 29.0858 17.1172 3.5680 -26.3801 -1646.8473 -821.2392 -466.2694 8.0498 -12.6537 -163.7555 -35.7093 54.3171 -88.3350 -398.6643 -326.3490 -230.5043 17.8753 -12.3310 1.8965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF200 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3274326 RMSD=8.495e-09 Dipole=-0.5077422,0.7667716,1.6480381 Quadrupole=0.9795829,9.9732682,-10.9528511,5.9535397,-5.2369746,-2.1989378 PG=C01 [X(H18O9)] 0 1.2118644464 -0.5229923507 1.976420591 0 0.4279768607 -0.994796071 1.6260658848 0 1.5316547872 0.0037060293 1.2166527571 0 -1.8367338021 0.3440719947 -1.3676919456 0 -1.4994666869 -0.9310816323 0.3777333006 0 1.5114178821 0.0054903268 -1.5827011828 0 1.7798160684 1.1650343454 -0.2192396322 0 2.5599464252 1.7331188499 -0.2070916703 0 -0.495644296 2.4617645049 0.6220402368 0 -0.67967735 3.4057598268 0.5425431512 0 1.0164703912 1.7458870168 -0.0030637967 0 -0.4100094631 2.2710787636 1.5865580814 0 -1.0481610261 -1.6931758656 0.8248732121 0 -1.7263897742 -2.1627092616 1.3251554294 0 -2.1193640926 0.4465594378 -0.4324183434 0 -1.5963854188 1.2002610747 -0.0899787132 0 1.3100481495 -0.6498212694 -2.2819669052 0 1.1375500878 -1.4867013359 -1.7987422194 0 -1.200770154 0.1275047354 -3.0394147991 0 -1.6256720703 -0.6287597125 -3.462513623 0 -0.2878461026 -0.1802300033 -2.818893866 0 0.6795399211 -2.9787486597 -0.8870955274 0 1.4336864323 -3.2493365005 -0.3490469085 0 0.0423245016 -2.5847507633 -0.2510229099 0 -0.0574353086 1.6110563214 3.1832957255 0 0.3953345434 0.7998333752 2.8518845913 0 -0.8667552834 1.2949707796 3.603591584 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:1.2119,-.523,1.9764;.428,-.9948,1.6261;1.5317,.0037,1.2167;-1.8367,.3441,-1.3677;-1.4995,-.9311,.3777;1.5114,.0055,-1.5827;1.7798,1.165,-.2192;2.5599,1.7331,-.2071;-.4956,2.4618,.622;-.6797,3.4058,.5425;1.0165,1.7459,-.0031;-.41,2.2711,1.5866;-1.0482,-1.6932,.8249;-1.7264,-2.1627,1.3252;-2.1194,.4466,-.4324;-1.5964,1.2003,-.09;1.31,-.6498,-2.282;1.1376,-1.4867,-1.7987;-1.2008,.1275,-3.0394;-1.6257,-.6288,-3.4625;-.2878,-.1802,-2.8189;.6795,-2.9787,-.8871;1.4337,-3.2493,-.349;.0423,-2.5848,-.251;-.0574,1.6111,3.1833;.3953,.7998,2.8519;-.8668,1.295,3.6036; 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 CONF200 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 45 600.6817207196 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) -0.0249272204 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979708 0.000000 0.978225 1.543610 0.000000 4.607477 3.985482 4.259193 0.000000 3.173902 2.297266 3.281053 2.187756 0.000000 3.610592 3.531374 2.799428 3.372089 3.712936 0.000000 2.827177 3.146028 1.863345 3.882313 3.937483 1.809864 0.000000 3.416883 3.917561 2.464812 4.754707 4.890687 2.444671 0.965127 0.000000 3.695769 3.716040 3.241228 3.200340 3.546653 3.862961 2.750815 3.248849 0.000000 4.590101 4.665384 4.113196 3.789685 4.416719 4.569398 3.413249 3.722209 0.965047 0.000000 3.017342 3.242180 2.188223 3.459490 3.693387 2.401918 0.983269 1.556955 1.785981 2.435114 0.000000 3.254121 3.371902 3.007968 3.804798 3.591936 4.343844 3.046240 3.511014 0.986909 1.565308 2.199447 0.000000 2.793404 1.818963 3.112611 3.095088 0.992169 3.902989 4.154154 5.081622 4.196421 5.120023 4.095771 4.086896 0.000000 3.427267 2.468980 3.914075 3.680700 1.570353 4.862110 5.074693 5.991489 4.836824 5.719785 4.956266 4.632458 0.964748 0.000000 4.223697 3.578241 4.030570 0.982405 1.714209 3.834093 3.970549 4.858184 2.794530 3.432217 3.421411 3.213570 2.703095 3.170454 0.000000 3.889200 3.443999 3.594950 1.556720 2.184209 3.648854 3.378859 4.191986 1.819339 2.470761 2.670632 2.316228 3.083745 3.650901 0.979203 0.000000 4.261407 4.021166 3.566027 3.424319 3.878980 0.979263 2.787333 3.397905 4.623391 5.327720 3.319489 5.143514 4.037598 4.951779 4.047684 4.083500 0.000000 3.896936 3.531965 3.386627 3.519077 3.464046 1.553411 3.152624 3.863134 4.910997 5.720149 3.699831 5.289245 3.421012 4.291605 4.026391 4.196909 0.981647 0.000000 5.603798 5.067454 5.059208 1.801668 3.589809 3.081049 4.232464 4.974238 4.399116 4.883535 4.093256 5.159442 4.274446 4.956897 2.782452 3.163304 2.735356 3.100431 0.000000 6.135536 5.499554 5.680081 2.319316 3.854195 3.711779 5.033277 5.804795 5.245177 5.763049 4.958594 5.948111 4.455130 5.028411 3.252925 3.836687 3.164267 3.337603 0.965137 0.000000 5.036036 4.575324 4.430582 2.186306 3.500033 2.190894 3.583736 4.311883 4.343195 4.930732 3.652406 5.043000 4.017975 4.813811 3.072880 3.326411 1.749878 2.186168 0.988312 1.550872 0.000000 3.809702 3.211749 3.747918 4.195682 3.246660 3.175149 4.339076 5.118596 5.766952 6.682311 4.818425 5.904809 2.751088 3.368749 4.446721 4.824868 2.786953 1.807506 4.221002 4.179621 3.535447 0.000000 3.590259 3.161562 3.611551 4.964461 3.808661 3.481644 4.429822 5.110134 6.105899 7.039286 5.024543 6.133577 3.155834 3.737619 5.127452 5.389561 3.241750 2.301347 5.057815 5.091245 4.299213 0.965117 0.000000 3.252718 2.490009 3.327504 3.654561 2.346716 3.262047 4.132889 4.998435 5.149657 6.085824 4.445770 5.211563 1.772461 2.406410 3.727552 4.127665 3.078280 2.191042 4.083717 4.113610 3.533369 0.982785 1.545047 0.000000 2.760767 3.074257 2.996075 5.048033 4.051308 5.268194 3.892515 4.284894 2.734184 3.252956 3.365166 1.763380 4.178713 4.525417 4.322151 3.640254 6.070476 5.987052 6.498482 7.186301 6.268020 6.178797 6.190663 5.423034 0.000000 1.784104 2.173567 2.144534 4.795276 3.564795 4.641355 3.388505 3.861852 2.920285 3.644113 3.071084 2.100998 3.522435 3.950857 4.151525 3.575171 5.412451 5.235213 6.140601 6.782107 5.795256 5.323385 5.264970 4.605221 0.986365 0.000000 3.205204 3.290892 3.621769 5.153516 3.970113 5.849453 4.651372 5.143497 3.223163 3.722962 4.093633 2.286882 4.084508 4.229160 4.310244 3.766137 6.569664 6.398449 6.753079 7.362509 6.615109 6.389208 6.447179 5.544071 0.965172 1.550192 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:1.399,1.8603,.5199;.8433,1.7507,-.2794;1.0453,1.1991,1.148;-.9761,-1.648,-1.291;-.1899,.3374,-1.7669;-1.3121,-.1929,1.7324;.4634,-.3179,2.0603;.7861,-.4516,2.96;1.852,-1.7936,.1999;2.2921,-2.6389,.3518;.9522,-.9591,1.4974;2.5625,-1.1355,.0098;-.2201,1.3263,-1.6929;-.0571,1.676,-2.5772;-.1353,-1.3753,-1.7198;.5635,-1.5901,-1.0683;-2.2559,-.1063,1.4859;-2.3011,.7169,.953;-2.4959,-2.0587,-.4148;-3.2632,-1.8437,-.9593;-2.4684,-1.3564,.28;-2.3407,2.1509,-.1465;-2.027,2.9196,.3456;-1.5978,1.9115,-.7437;3.555,.3035,-.2217;2.8425,.9467,.0054;3.7321,.4435,-1.1601; 0.8578594 0.5820104 0.5142898 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= 2.11D-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 -688.327432628721 -688.327432629 1 6.859620097871e+02 -2.828780782194e+03 8.538239180183e+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 7.7609 159.75 0.0262 0.000 44 46 0.59468 45 46 -0.35049 -688.042224497 2 Singlet-A 7.7901 159.16 0.0115 0.000 43 46 -0.11420 44 46 0.34601 45 46 0.57894 45 47 0.10128 3 Singlet-A 7.8390 158.16 0.0916 0.000 43 46 0.67938 45 46 0.10050 4 Singlet-A 7.9364 156.22 0.0078 0.000 41 46 0.12692 42 46 0.65254 42 47 0.14493 5 Singlet-A 8.0135 154.72 0.0406 0.000 39 46 0.23993 41 46 0.61063 41 47 0.10156 42 46 -0.14658 6 Singlet-A 8.0596 153.83 0.0688 0.000 40 46 0.65775 40 47 -0.16706 7 Singlet-A 8.0972 153.12 0.1110 0.000 38 46 -0.15935 39 46 0.61048 41 46 -0.23857 8 Singlet-A 8.1308 152.49 0.1081 0.000 38 46 0.65718 39 46 0.16768 9 Singlet-A 8.2319 150.61 0.1466 0.000 37 46 0.67061 37 47 -0.11471 10 Singlet-A 8.7474 141.74 0.0133 0.000 41 48 -0.10332 43 47 -0.12972 45 46 -0.13487 45 47 0.55460 45 48 0.17713 45 49 0.11703 45 50 0.10356 11 Singlet-A 8.8203 140.57 0.0059 0.000 44 47 0.63457 45 47 -0.14639 12 Singlet-A 8.8554 140.01 0.0281 0.000 43 47 0.62366 45 47 0.21568 13 Singlet-A 8.8962 139.37 0.0176 0.000 41 48 -0.13675 41 49 -0.12211 42 46 -0.14195 42 47 0.54884 43 47 0.17474 44 48 0.15245 45 47 -0.11303 14 Singlet-A 8.9076 139.19 0.0190 0.000 41 46 -0.15022 41 47 0.40499 42 48 -0.15500 42 49 -0.13436 43 47 -0.16432 44 47 0.13437 45 47 0.24588 45 48 -0.30605 45 49 -0.10740 15 Singlet-A 8.9729 138.18 0.0131 0.000 40 47 -0.27573 41 47 -0.11702 42 47 -0.10276 42 48 0.12732 44 47 -0.10243 44 48 0.51659 44 49 -0.15755 45 48 -0.11858 16 Singlet-A 9.0176 137.49 0.0281 0.000 41 47 0.26488 42 47 -0.11022 42 48 -0.15038 43 48 0.10569 44 48 0.23820 45 48 0.52284 17 Singlet-A 9.0351 137.23 0.0063 0.000 39 47 -0.10718 40 46 -0.11661 40 47 -0.33239 43 48 0.47883 44 48 -0.22105 45 48 0.12774 18 Singlet-A 9.0523 136.96 0.0288 0.000 36 46 0.14725 40 46 0.11379 40 47 0.37584 40 48 0.11355 41 47 -0.13618 43 48 0.41412 44 47 0.11511 44 48 0.19427 45 48 -0.12005 19 Singlet-A 9.0953 136.32 0.0062 0.000 37 47 -0.14861 37 51 0.10345 38 47 0.20112 39 46 0.10614 39 47 0.51415 39 48 -0.15520 41 48 -0.13384 43 48 0.14213 45 48 -0.10107 20 Singlet-A 9.1438 135.59 0.0266 0.000 36 46 0.15881 37 47 -0.12927 38 47 0.22880 39 47 -0.15974 39 48 0.18087 39 49 -0.14728 41 47 0.16186 45 49 0.45426 PT3519.700S Sat Oct 1 18:01:36 2022 -19.13144 -19.13062 -19.12791 -19.12413 -19.12258 -19.11997 -19.11385 -19.11257 -19.11093 -1.02955 -1.02152 -1.01675 -1.01291 -1.00995 -1.00904 -0.99490 -0.99339 -0.99038 -0.54882 -0.53921 -0.53588 -0.53106 -0.52957 -0.52784 -0.52334 -0.52281 -0.52134 -0.43568 -0.43280 -0.42600 -0.40584 -0.40010 -0.38998 -0.38721 -0.38324 -0.36759 -0.33253 -0.32861 -0.32734 -0.32522 -0.32247 -0.32005 -0.31611 -0.31416 -0.31313 0.00351 0.03699 0.04556 0.05209 0.07192 0.07387 0.09691 0.10208 0.10657 0.11668 0.12831 0.13359 0.13811 0.14226 0.14531 0.15013 0.15570 0.16622 0.16938 0.17475 0.18240 0.19522 0.19820 0.20719 0.21335 0.21604 0.21855 0.22297 0.23310 0.23900 0.24796 0.25525 0.26198 0.26439 0.26853 0.27538 0.27696 0.28019 0.28125 0.28835 0.29428 0.30047 0.30412 0.30734 0.32387 0.33485 0.38145 0.40072 0.41485 0.42756 0.44993 0.46163 0.47811 0.50207 0.50710 0.51212 0.53467 0.54390 0.55635 0.56751 0.57073 0.57342 0.58800 0.59050 0.59788 0.61887 0.62390 0.64288 0.65829 0.65947 0.67406 0.69309 0.93176 0.95113 0.95689 0.97171 0.97595 0.97946 0.99541 1.00955 1.01978 1.02937 1.04192 1.04718 1.04931 1.05498 1.06057 1.07013 1.08219 1.08431 1.08701 1.09404 1.10474 1.10748 1.11449 1.11687 1.12571 1.13653 1.16092 1.22289 1.22961 1.24875 1.26158 1.27319 1.28818 1.29300 1.30570 1.31151 1.32194 1.33447 1.33978 1.35376 1.37493 1.37953 1.39013 1.40128 1.41473 1.42513 1.44773 1.45578 1.46267 1.48696 1.49981 1.52961 1.54796 1.56474 1.58753 1.59741 1.60346 1.60961 1.62942 1.64964 1.66784 1.69033 1.70115 1.70819 1.72154 1.73925 1.77310 1.77951 1.79983 1.81546 1.83190 1.85182 2.02364 2.02986 2.03478 2.03855 2.05704 2.06431 2.21636 2.24726 2.28525 2.29620 2.31434 2.31671 2.34078 2.35015 2.37799 2.42116 2.44006 2.45659 2.56314 2.56665 2.57220 2.60056 2.60789 2.61808 2.68844 2.69769 2.71134 2.72041 2.73172 2.73896 2.76422 2.78397 2.80668 2.81221 2.85097 2.86683 3.06518 3.07034 3.08343 3.08482 3.09534 3.10132 3.10676 3.11711 3.12020 3.13265 3.13948 3.14934 3.15526 3.16610 3.17561 3.18568 3.19014 3.20756 3.29531 3.29701 3.30384 3.31669 3.32116 3.33159 3.34803 3.35353 3.37095 3.68654 3.69666 3.69972 3.71221 3.72294 3.73390 3.74218 3.75233 3.76149 3.90159 3.90425 3.91328 3.91643 3.92687 3.93132 3.93538 3.94721 3.96142 5.00068 5.00647 5.01818 5.02044 5.02685 5.04397 5.04630 5.05696 5.06763 5.35797 5.37014 5.39297 5.42888 5.43347 5.44863 5.46071 5.47984 5.51884 5.64683 5.65396 5.65838 5.67095 5.68074 5.68728 5.71838 5.74767 5.76837 49.87617 49.88289 49.89191 49.90623 49.92477 49.93459 49.93877 49.95435 49.97336 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 -0.748742 0.392428 0.364206 0.407084 0.394600 0.385093 -0.728786 0.339646 -0.750223 0.349581 0.397210 0.411857 -0.746603 0.339629 -0.771766 0.385364 -0.789290 0.411563 -0.750895 0.312781 0.416906 -0.735178 0.312658 0.409669 -0.720385 0.395893 0.315704 -0.00000 4.5682 0.0520 -1.4626 4.7969 -71.1686 -62.4204 -52.0974 -11.3063 3.0910 -9.6604 -9.2731 -0.5249 9.7981 -11.3063 3.0910 -9.6604 6.1049 7.5062 9.6268 21.9286 -36.4312 -47.5640 29.0858 17.1172 3.5680 -26.3801 -1646.8473 -821.2392 -466.2694 8.0498 -12.6537 -163.7555 -35.7093 54.3171 -88.3350 -398.6643 -326.3490 -230.5043 17.8753 -12.3310 1.8965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF200 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3274326 RMSD=8.494e-09 PG=C01 [X(H18O9)] 0 1.2118644464 -0.5229923507 1.976420591 0 0.4279768607 -0.994796071 1.6260658848 0 1.5316547872 0.0037060293 1.2166527571 0 -1.8367338021 0.3440719947 -1.3676919456 0 -1.4994666869 -0.9310816323 0.3777333006 0 1.5114178821 0.0054903268 -1.5827011828 0 1.7798160684 1.1650343454 -0.2192396322 0 2.5599464252 1.7331188499 -0.2070916703 0 -0.495644296 2.4617645049 0.6220402368 0 -0.67967735 3.4057598268 0.5425431512 0 1.0164703912 1.7458870168 -0.0030637967 0 -0.4100094631 2.2710787636 1.5865580814 0 -1.0481610261 -1.6931758656 0.8248732121 0 -1.7263897742 -2.1627092616 1.3251554294 0 -2.1193640926 0.4465594378 -0.4324183434 0 -1.5963854188 1.2002610747 -0.0899787132 0 1.3100481495 -0.6498212694 -2.2819669052 0 1.1375500878 -1.4867013359 -1.7987422194 0 -1.200770154 0.1275047354 -3.0394147991 0 -1.6256720703 -0.6287597125 -3.462513623 0 -0.2878461026 -0.1802300033 -2.818893866 0 0.6795399211 -2.9787486597 -0.8870955274 0 1.4336864323 -3.2493365005 -0.3490469085 0 0.0423245016 -2.5847507633 -0.2510229099 0 -0.0574353086 1.6110563214 3.1832957255 0 0.3953345434 0.7998333752 2.8518845913 0 -0.8667552834 1.2949707796 3.603591584 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:1.2119,-.523,1.9764;.428,-.9948,1.6261;1.5317,.0037,1.2167;-1.8367,.3441,-1.3677;-1.4995,-.9311,.3777;1.5114,.0055,-1.5827;1.7798,1.165,-.2192;2.5599,1.7331,-.2071;-.4956,2.4618,.622;-.6797,3.4058,.5425;1.0165,1.7459,-.0031;-.41,2.2711,1.5866;-1.0482,-1.6932,.8249;-1.7264,-2.1627,1.3252;-2.1194,.4466,-.4324;-1.5964,1.2003,-.09;1.31,-.6498,-2.282;1.1376,-1.4867,-1.7987;-1.2008,.1275,-3.0394;-1.6257,-.6288,-3.4625;-.2878,-.1802,-2.8189;.6795,-2.9787,-.8871;1.4337,-3.2493,-.349;.0423,-2.5848,-.251;-.0574,1.6111,3.1833;.3953,.7998,2.8519;-.8668,1.295,3.6036; 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 CONF200 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 45 600.6817207196 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) -0.0249272204 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.979708 0.000000 0.978225 1.543610 0.000000 4.607477 3.985482 4.259193 0.000000 3.173902 2.297266 3.281053 2.187756 0.000000 3.610592 3.531374 2.799428 3.372089 3.712936 0.000000 2.827177 3.146028 1.863345 3.882313 3.937483 1.809864 0.000000 3.416883 3.917561 2.464812 4.754707 4.890687 2.444671 0.965127 0.000000 3.695769 3.716040 3.241228 3.200340 3.546653 3.862961 2.750815 3.248849 0.000000 4.590101 4.665384 4.113196 3.789685 4.416719 4.569398 3.413249 3.722209 0.965047 0.000000 3.017342 3.242180 2.188223 3.459490 3.693387 2.401918 0.983269 1.556955 1.785981 2.435114 0.000000 3.254121 3.371902 3.007968 3.804798 3.591936 4.343844 3.046240 3.511014 0.986909 1.565308 2.199447 0.000000 2.793404 1.818963 3.112611 3.095088 0.992169 3.902989 4.154154 5.081622 4.196421 5.120023 4.095771 4.086896 0.000000 3.427267 2.468980 3.914075 3.680700 1.570353 4.862110 5.074693 5.991489 4.836824 5.719785 4.956266 4.632458 0.964748 0.000000 4.223697 3.578241 4.030570 0.982405 1.714209 3.834093 3.970549 4.858184 2.794530 3.432217 3.421411 3.213570 2.703095 3.170454 0.000000 3.889200 3.443999 3.594950 1.556720 2.184209 3.648854 3.378859 4.191986 1.819339 2.470761 2.670632 2.316228 3.083745 3.650901 0.979203 0.000000 4.261407 4.021166 3.566027 3.424319 3.878980 0.979263 2.787333 3.397905 4.623391 5.327720 3.319489 5.143514 4.037598 4.951779 4.047684 4.083500 0.000000 3.896936 3.531965 3.386627 3.519077 3.464046 1.553411 3.152624 3.863134 4.910997 5.720149 3.699831 5.289245 3.421012 4.291605 4.026391 4.196909 0.981647 0.000000 5.603798 5.067454 5.059208 1.801668 3.589809 3.081049 4.232464 4.974238 4.399116 4.883535 4.093256 5.159442 4.274446 4.956897 2.782452 3.163304 2.735356 3.100431 0.000000 6.135536 5.499554 5.680081 2.319316 3.854195 3.711779 5.033277 5.804795 5.245177 5.763049 4.958594 5.948111 4.455130 5.028411 3.252925 3.836687 3.164267 3.337603 0.965137 0.000000 5.036036 4.575324 4.430582 2.186306 3.500033 2.190894 3.583736 4.311883 4.343195 4.930732 3.652406 5.043000 4.017975 4.813811 3.072880 3.326411 1.749878 2.186168 0.988312 1.550872 0.000000 3.809702 3.211749 3.747918 4.195682 3.246660 3.175149 4.339076 5.118596 5.766952 6.682311 4.818425 5.904809 2.751088 3.368749 4.446721 4.824868 2.786953 1.807506 4.221002 4.179621 3.535447 0.000000 3.590259 3.161562 3.611551 4.964461 3.808661 3.481644 4.429822 5.110134 6.105899 7.039286 5.024543 6.133577 3.155834 3.737619 5.127452 5.389561 3.241750 2.301347 5.057815 5.091245 4.299213 0.965117 0.000000 3.252718 2.490009 3.327504 3.654561 2.346716 3.262047 4.132889 4.998435 5.149657 6.085824 4.445770 5.211563 1.772461 2.406410 3.727552 4.127665 3.078280 2.191042 4.083717 4.113610 3.533369 0.982785 1.545047 0.000000 2.760767 3.074257 2.996075 5.048033 4.051308 5.268194 3.892515 4.284894 2.734184 3.252956 3.365166 1.763380 4.178713 4.525417 4.322151 3.640254 6.070476 5.987052 6.498482 7.186301 6.268020 6.178797 6.190663 5.423034 0.000000 1.784104 2.173567 2.144534 4.795276 3.564795 4.641355 3.388505 3.861852 2.920285 3.644113 3.071084 2.100998 3.522435 3.950857 4.151525 3.575171 5.412451 5.235213 6.140601 6.782107 5.795256 5.323385 5.264970 4.605221 0.986365 0.000000 3.205204 3.290892 3.621769 5.153516 3.970113 5.849453 4.651372 5.143497 3.223163 3.722962 4.093633 2.286882 4.084508 4.229160 4.310244 3.766137 6.569664 6.398449 6.753079 7.362509 6.615109 6.389208 6.447179 5.544071 0.965172 1.550192 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:1.399,1.8603,.5199;.8433,1.7507,-.2794;1.0453,1.1991,1.148;-.9761,-1.648,-1.291;-.1899,.3374,-1.7669;-1.3121,-.1929,1.7324;.4634,-.3179,2.0603;.7861,-.4516,2.96;1.852,-1.7936,.1999;2.2921,-2.6389,.3518;.9522,-.9591,1.4974;2.5625,-1.1355,.0098;-.2201,1.3263,-1.6929;-.0571,1.676,-2.5772;-.1353,-1.3753,-1.7198;.5635,-1.5901,-1.0683;-2.2559,-.1063,1.4859;-2.3011,.7169,.953;-2.4959,-2.0587,-.4148;-3.2632,-1.8437,-.9593;-2.4684,-1.3564,.28;-2.3407,2.1509,-.1465;-2.027,2.9196,.3456;-1.5978,1.9115,-.7437;3.555,.3035,-.2217;2.8425,.9467,.0054;3.7321,.4435,-1.1601; 0.8578594 0.5820104 0.5142898 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= 1.17D-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= 567 567 567 567 567 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.334553063252 -688.351495948150 -0.016942884898 -688.351568966123 -0.000073017973 -688.351582465283 -0.000013499160 -688.351589904954 -0.000007439671 -688.351589961117 -0.000000056163 -688.351589973446 -0.000000012329 -688.351589973729 -0.000000000283 -688.351589974 8 6.859016416973e+02 -2.828972037119e+03 8.540513836883e+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. PT1057S Sat Oct 1 18:03:48 2022 -19.13113 -19.13038 -19.12759 -19.12385 -19.12242 -19.11975 -19.11375 -19.11244 -19.11083 -1.02866 -1.02063 -1.01582 -1.01187 -1.00889 -1.00797 -0.99381 -0.99239 -0.98932 -0.54782 -0.53818 -0.53485 -0.52999 -0.52841 -0.52668 -0.52232 -0.52178 -0.52030 -0.43571 -0.43277 -0.42610 -0.40599 -0.40028 -0.39030 -0.38735 -0.38333 -0.36784 -0.33280 -0.32881 -0.32757 -0.32542 -0.32272 -0.32025 -0.31636 -0.31437 -0.31340 0.00247 0.03569 0.04392 0.05030 0.07013 0.07226 0.09568 0.10067 0.10564 0.11542 0.12707 0.13251 0.13697 0.14095 0.14349 0.14861 0.15394 0.16437 0.16815 0.17294 0.18012 0.19242 0.19495 0.20239 0.20960 0.21194 0.21490 0.21880 0.22982 0.23561 0.24351 0.25072 0.25824 0.25919 0.26375 0.27097 0.27426 0.27636 0.27813 0.28508 0.29230 0.29761 0.30062 0.30227 0.31390 0.32165 0.35899 0.38772 0.40385 0.41143 0.43331 0.44455 0.45797 0.47028 0.48194 0.49181 0.50314 0.51517 0.52445 0.52722 0.53124 0.54115 0.54313 0.55049 0.55895 0.56691 0.57036 0.57739 0.59106 0.59602 0.60358 0.61571 0.62425 0.63026 0.64037 0.66579 0.66706 0.67455 0.67936 0.69976 0.70343 0.71428 0.72890 0.73290 0.76135 0.77227 0.79495 0.79812 0.80039 0.81190 0.82443 0.82613 0.84560 0.85213 0.85789 0.86546 0.87134 0.87505 0.89018 0.89627 0.90180 0.90411 0.91641 0.92089 0.92698 0.93010 0.93833 0.94922 0.96163 0.96270 0.96935 0.97248 0.98267 0.98772 1.00696 1.01028 1.01734 1.02514 1.03478 1.04589 1.05173 1.05743 1.06009 1.06944 1.07589 1.07685 1.08931 1.09101 1.09432 1.10534 1.10896 1.11698 1.13102 1.13579 1.13952 1.15187 1.15844 1.16264 1.17503 1.19254 1.20149 1.21860 1.24419 1.25138 1.26079 1.27061 1.28807 1.29209 1.29850 1.31045 1.32823 1.33321 1.34824 1.35437 1.36897 1.37017 1.37512 1.39185 1.40424 1.42561 1.43004 1.44748 1.47121 1.49237 1.50029 1.51927 1.52594 1.54182 1.54566 1.55733 1.56481 1.56833 1.58395 1.59243 1.59572 1.61221 1.61480 1.64221 1.66203 1.67475 1.67948 1.71525 1.75685 1.77526 1.79288 1.80389 1.84037 1.86304 1.88258 1.90110 1.91163 1.94913 2.03678 2.08000 2.09698 2.10374 2.13161 2.17707 2.21255 2.21691 2.24203 2.25256 2.27003 2.29663 2.31588 2.34544 2.37125 2.68538 2.71210 2.72361 2.73577 2.73912 2.75230 2.76953 2.77710 2.78403 2.80796 2.82975 2.86437 2.87166 2.88246 2.90800 2.93219 2.97851 2.99669 3.10482 3.11506 3.11763 3.13313 3.14984 3.16050 3.18466 3.20335 3.22169 3.23518 3.24776 3.27191 3.27676 3.28553 3.30080 3.31413 3.33329 3.33674 3.34813 3.35458 3.36716 3.37998 3.38482 3.40166 3.42310 3.42643 3.43839 3.44022 3.45257 3.46634 3.48496 3.48729 3.49676 3.50489 3.50971 3.51987 3.52769 3.53625 3.55622 3.56180 3.57186 3.58378 3.61889 3.63792 3.64321 3.80116 3.80699 3.83386 3.84185 3.85479 3.86151 3.91385 3.93872 3.99256 4.00806 4.03299 4.03896 4.04321 4.06489 4.08194 4.11729 4.13781 4.14711 4.16240 4.16889 4.18316 4.18883 4.20978 4.22016 4.24161 4.26550 4.28661 4.31541 4.33931 4.34587 4.35104 4.36103 4.37671 4.39780 4.40503 4.42034 4.63992 4.64053 4.64479 4.64790 4.65563 4.65869 4.73201 4.74905 4.77913 4.83989 4.84633 4.86042 4.86791 4.87471 4.88370 4.89048 4.89471 4.92433 5.02361 5.02736 5.03626 5.04229 5.04627 5.07715 5.14587 5.14915 5.16002 5.17447 5.18072 5.20342 5.20861 5.21943 5.23643 5.26664 5.27944 5.28015 5.28447 5.29491 5.30292 5.31409 5.32165 5.33045 5.34201 5.34856 5.35802 5.36613 5.37368 5.37840 5.39064 5.39285 5.41022 5.41499 5.43012 5.43272 5.43783 5.45391 5.47130 5.47765 5.49218 5.49825 5.54621 5.57041 5.57633 5.57790 5.58037 5.58463 5.59118 5.59579 5.60455 5.60737 5.61499 5.62422 5.63779 5.66197 5.68229 5.70431 5.71410 5.71663 5.73469 5.75034 5.76366 5.78942 5.80835 5.82886 5.87110 5.89908 5.90393 5.91983 5.94712 5.98869 6.93139 6.93883 6.94646 6.96992 6.97681 6.98017 6.99300 7.00112 7.00610 7.01876 7.02838 7.03596 7.05710 7.06750 7.10130 7.11388 7.12435 7.17726 14.36465 14.37295 14.37776 14.37834 14.38361 14.38589 14.39159 14.39353 14.40008 14.40363 14.40520 14.41317 14.41624 14.42087 14.42824 14.43426 14.44636 14.44964 14.45820 14.46107 14.46454 14.47037 14.47755 14.49011 14.49539 14.50250 14.53434 14.66746 14.67328 14.67640 14.67879 14.67939 14.68565 14.69579 14.70493 14.71827 15.05192 15.05583 15.06288 15.06446 15.06766 15.07410 15.07629 15.07887 15.08875 50.01347 50.01717 50.02026 50.02516 50.04070 50.04840 50.06453 50.09387 50.09831 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 -0.825533 0.422814 0.395380 0.459365 0.464968 0.430095 -0.730150 0.297146 -0.754621 0.306758 0.443777 0.472000 -0.756612 0.300687 -0.880792 0.435690 -0.890965 0.464753 -0.813322 0.292365 0.502801 -0.772687 0.289734 0.463624 -0.788178 0.481662 0.289241 -0.00000 4.4596 -0.0115 -1.3925 4.6719 -69.9371 -61.6780 -51.6267 -10.9966 3.0873 -9.3690 -8.8565 -0.5974 9.4539 -10.9966 3.0873 -9.3690 6.3556 6.6864 9.1947 21.2987 -35.3295 -45.6555 28.1882 16.6214 3.5281 -25.5717 -1621.8941 -813.5375 -461.8064 4.4844 -11.2825 -157.9279 -33.9460 52.4560 -86.1898 -394.4233 -323.9158 -229.1908 17.9990 -11.2035 2.6965 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF200 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.35159 RMSD=7.713e-09 Dipole=-0.4923583,0.7720607,1.5937568 Quadrupole=0.9103405,9.7011457,-10.6114862,5.8119462,-5.0398457,-2.0391944 PG=C01 [X(H18O9)] 0 1.2118644464 -0.5229923507 1.976420591 0 0.4279768607 -0.994796071 1.6260658848 0 1.5316547872 0.0037060293 1.2166527571 0 -1.8367338021 0.3440719947 -1.3676919456 0 -1.4994666869 -0.9310816323 0.3777333006 0 1.5114178821 0.0054903268 -1.5827011828 0 1.7798160684 1.1650343454 -0.2192396322 0 2.5599464252 1.7331188499 -0.2070916703 0 -0.495644296 2.4617645049 0.6220402368 0 -0.67967735 3.4057598268 0.5425431512 0 1.0164703912 1.7458870168 -0.0030637967 0 -0.4100094631 2.2710787636 1.5865580814 0 -1.0481610261 -1.6931758656 0.8248732121 0 -1.7263897742 -2.1627092616 1.3251554294 0 -2.1193640926 0.4465594378 -0.4324183434 0 -1.5963854188 1.2002610747 -0.0899787132 0 1.3100481495 -0.6498212694 -2.2819669052 0 1.1375500878 -1.4867013359 -1.7987422194 0 -1.200770154 0.1275047354 -3.0394147991 0 -1.6256720703 -0.6287597125 -3.462513623 0 -0.2878461026 -0.1802300033 -2.818893866 0 0.6795399211 -2.9787486597 -0.8870955274 0 1.4336864323 -3.2493365005 -0.3490469085 0 0.0423245016 -2.5847507633 -0.2510229099 0 -0.0574353086 1.6110563214 3.1832957255 0 0.3953345434 0.7998333752 2.8518845913 0 -0.8667552834 1.2949707796 3.603591584