Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF114 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:1.5846,.0811,1.0326;.6422,.1929,1.2905;1.6065,.3301,.0903;-1.2725,1.1946,1.108;.5245,-3.2493,.8029;.486,.6525,-1.8788;2.0513,-2.5469,.8869;2.4051,-2.7971,1.7458;-1.1947,.461,-2.0386;-1.388,-.3132,-1.4773;1.8796,-1.574,.9591;-1.4522,1.2207,-1.4855;-.3923,-3.6183,.7442;-.7006,-3.6353,1.6564;-1.084,.3832,1.6135;-1.3945,-.3336,1.024;1.4278,.8652,-1.6606;1.958,.5624,-2.404;-1.4848,2.5426,-.1446;-.5925,2.9394,-.2676;-2.0993,3.2789,-.0705;-1.7925,-1.5689,-.2176;-1.2801,-2.3593,.0939;-2.7201,-1.8173,-.1582;1.0863,3.3516,-.5325;1.4604,3.201,.342;1.318,2.5395,-1.0274; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211515/Gau-7762.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211515/" 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 CONF114 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 5 6 6 7 7 9 9 10 12 13 13 15 16 17 17 19 19 20 22 22 25 25 2 3 11 15 17 15 19 7 13 9 17 8 11 10 12 22 19 14 23 16 22 18 27 20 21 25 23 24 26 27 0.9835 0.9749 1.6829 1.7664 1.8396 0.9744 1.8524 1.6827 0.99 1.6991 0.9898 0.962 0.9905 0.9756 0.9743 1.8241 1.8832 0.963 1.6721 0.9786 1.7961 0.962 1.7935 0.9843 0.9619 1.7488 0.9921 0.9621 0.963 0.9788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 5 5 8 6 6 10 9 5 5 14 2 2 4 3 3 3 6 6 18 4 4 4 12 12 20 10 10 10 16 16 23 20 20 26 1 1 1 7 7 7 9 9 9 12 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 11 11 8 11 11 10 12 12 19 14 23 23 4 16 16 6 18 27 18 27 27 12 20 21 20 21 21 16 23 24 23 24 24 26 27 27 104.2423 106.9293 101.8262 105.6471 104.8588 104.723 103.3716 96.9027 103.8779 162.957 104.2935 103.5398 102.2202 100.6017 96.953 103.6524 103.8719 126.1846 86.6425 106.6491 102.7217 126.8969 88.2042 105.8961 125.3163 100.2713 127.1063 106.2775 87.4077 130.5967 115.7328 102.5014 110.3967 105.8348 101.4538 96.217 103.7332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 15 7 9 9 1 15 19 13 17 1 1 15 7 9 9 1 15 19 13 17 2 3 4 5 6 10 11 16 20 23 27 2 3 4 5 6 10 11 16 20 23 27 15 17 19 13 17 22 7 22 25 22 25 15 17 19 13 17 22 7 22 25 22 25 5 4 3 4 2 1 22 3 1 1 4 5 4 3 4 2 1 22 3 1 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 178.9868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.804 171.242 177.2616 173.6801 176.1245 179.3713 172.6978 171.3261 176.7686 165.3739 184.6064 180.4119 172.0194 179.2887 187.3134 171.688 178.4275 183.1275 174.4666 183.8691 179.5222 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 3 3 11 11 2 2 2 11 11 11 8 8 11 11 10 10 10 12 12 12 6 6 6 12 12 12 5 5 5 14 14 14 2 2 2 16 16 16 6 10 9 9 9 2 2 2 4 4 4 3 3 6 6 18 18 4 4 12 12 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 9 9 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 7 7 7 7 15 15 15 15 17 17 17 17 17 17 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 12 12 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 5 8 5 8 4 16 4 16 6 18 27 6 18 27 14 23 14 23 3 18 27 3 18 27 16 23 24 16 23 24 10 16 24 10 16 24 12 20 21 12 20 21 19 19 4 20 21 10 23 24 10 23 24 20 26 20 26 20 26 26 27 26 27 26 27 17.0881 -94.2592 -91.7648 156.888 -39.689 65.2685 -145.8899 -40.9324 -26.5437 -149.2182 75.5775 83.7281 -38.9463 -174.1506 30.3641 136.4479 -79.7841 26.2997 -32.9263 103.8441 -120.9065 72.242 -150.9876 -15.7383 69.4885 -32.3832 179.4819 -29.6371 -131.5088 80.3563 38.9429 -55.9461 -170.6581 146.4675 51.5785 -63.1336 77.6061 -21.575 -147.7917 -20.3466 -119.5277 114.2556 -33.0909 72.5656 -51.136 54.6956 174.3165 -74.5948 55.9704 169.5104 26.8485 157.4137 -89.0463 -82.877 18.4365 20.1362 121.4497 143.052 -115.6345 -32.3837 72.1951 -121.6315 -17.0527 104.3289 -151.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 598.5216543468 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= 1.97D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 48 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00067 0.00152 0.00253 0.00287 0.00355 0.00441 0.00472 0.00531 0.00600 0.00709 0.00930 0.01008 0.01204 0.01300 0.01408 0.01502 0.01688 0.01876 0.02094 0.02275 0.02997 0.03211 0.03387 0.03484 0.03767 0.03979 0.04095 0.04230 0.04502 0.04657 0.04837 0.04949 0.04976 0.05185 0.05389 0.05552 0.05815 0.06019 0.06139 0.06246 0.06483 0.06719 0.06769 0.06961 0.07250 0.07413 0.07509 0.07904 0.08085 0.08586 0.08767 0.09171 0.09692 0.10346 0.11267 0.11997 0.42842 0.44041 0.46010 0.47608 0.47822 0.48415 0.48954 0.49391 0.49810 0.50399 0.52454 0.53792 0.54727 0.55048 0.55071 0.55190 0.57930 0.58700 -8.49751394e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.85838 1.84790 3.27996 3.41520 3.47386 1.84796 3.47596 3.31300 1.86536 3.31434 1.86814 1.82375 1.86940 1.85120 1.84773 3.43254 3.50482 1.82403 3.28256 1.84975 3.45476 1.82277 3.39278 1.86170 1.82307 3.35903 1.86769 1.82339 1.82432 1.85526 1.81597 1.85527 1.84543 1.91844 1.85091 1.83658 1.84082 1.67946 1.82230 2.90868 1.83619 1.84420 1.90998 1.74201 1.70857 1.82437 1.82850 2.22602 1.46873 1.86772 1.81957 2.18927 1.43616 1.88529 2.20475 1.79431 2.22003 1.86186 1.43881 2.04658 2.04650 1.99232 2.07065 1.85444 1.88219 1.68337 1.82940 3.10236 2.98637 2.99417 3.09380 2.98319 3.05686 3.11222 3.02121 2.97752 3.06862 2.94550 3.21619 3.14045 3.07492 3.08645 3.28981 3.06773 3.09556 3.19077 2.99992 3.11396 3.20437 0.79602 -1.24082 -1.11980 3.12654 -0.71685 1.13196 -2.63953 -0.79072 -0.43901 -2.62736 1.36082 1.48885 -0.69951 -2.99451 -0.34305 1.68347 -2.31861 -0.29210 -0.61441 1.82292 -2.10444 1.22744 -2.61841 -0.26259 1.29063 -0.66822 -2.94419 -0.44239 -2.40124 1.60598 1.35928 -0.24724 -2.57974 -2.95608 1.72058 -0.61192 1.41213 -0.34252 -2.59283 -0.31838 -2.07303 1.95984 -0.44202 1.43880 -1.08161 0.78272 2.92633 -1.35418 0.66460 2.90221 0.40840 2.42718 -1.61839 -1.44919 0.44052 0.36191 2.25162 2.50022 -1.89325 -0.72125 1.13565 -2.17789 -0.32099 1.74083 -2.68546 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00005 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 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 0.00001 -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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00008 -0.00029 -0.00013 0.00001 0.00020 0.00022 0.00000 0.00006 -0.00004 0.00001 -0.00002 -0.00000 0.00002 -0.00018 0.00008 0.00002 -0.00009 0.00001 -0.00025 -0.00000 0.00023 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00000 -0.00001 0.00021 -0.00003 -0.00004 -0.00001 -0.00004 0.00019 0.00002 0.00000 -0.00005 -0.00018 -0.00003 -0.00004 0.00013 -0.00016 0.00000 -0.00013 0.00010 0.00012 0.00004 -0.00001 -0.00014 0.00001 -0.00018 -0.00018 -0.00008 0.00029 0.00009 0.00015 -0.00034 0.00014 -0.00017 -0.00013 0.00027 -0.00004 -0.00022 -0.00010 -0.00000 0.00018 -0.00008 0.00012 -0.00005 -0.00005 -0.00030 0.00030 0.00019 0.00012 -0.00002 0.00006 -0.00010 -0.00002 0.00016 -0.00003 -0.00016 -0.00001 0.00019 0.00022 0.00002 -0.00025 -0.00006 0.00007 -0.00007 0.00006 0.00010 0.00009 0.00007 0.00006 -0.00017 -0.00021 -0.00015 0.00011 0.00007 0.00013 0.00017 0.00001 0.00024 0.00008 0.00014 0.00018 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-0.00001 0.00015 0.00003 -0.00000 -0.00013 -0.00004 0.00006 0.00002 -0.00013 -0.00004 -0.00009 0.00008 -0.00004 -0.00014 -0.00005 0.00012 -0.00007 -0.00036 -0.00014 -0.00035 -0.00013 -0.00008 -0.00007 0.00004 0.00006 0.00014 0.00005 0.00012 0.00026 0.00017 0.00024 0.00023 0.00025 0.00039 0.00041 -0.00001 0.00005 -0.00003 0.00002 0.00008 0.00000 -0.00001 0.00008 -0.00000 -0.00010 -0.00001 -0.00010 -0.00028 -0.00005 -0.00005 -0.00030 -0.00007 -0.00008 0.00007 0.00004 0.00020 0.00005 0.00002 0.00018 0.00008 0.00017 -0.00006 -0.00014 -0.00001 -0.00010 -0.00023 -0.00022 -0.00005 -0.00018 -0.00017 0.00005 -0.00011 0.00004 -0.00012 0.00001 -0.00015 0.00008 0.00004 0.00008 0.00004 -0.00012 -0.00016 -0.00001 -0.00000 -0.00019 -0.00040 -0.00003 -0.00002 0.00025 0.00001 0.00000 0.00013 -0.00002 -0.00000 -0.00003 -0.00001 0.00000 -0.00023 0.00029 0.00003 0.00004 0.00005 -0.00013 -0.00001 0.00000 0.00001 -0.00002 0.00018 -0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00036 -0.00019 -0.00015 -0.00030 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-0.00007 -0.00027 1.85837 1.84790 3.27977 3.41481 3.47383 1.84794 3.47621 3.31301 1.86536 3.31447 1.86812 1.82375 1.86937 1.85119 1.84773 3.43230 3.50511 1.82407 3.28260 1.84981 3.45463 1.82276 3.39278 1.86171 1.82305 3.35922 1.86769 1.82336 1.82433 1.85528 1.81594 1.85563 1.84524 1.91828 1.85061 1.83655 1.84108 1.67954 1.82230 2.90847 1.83597 1.84437 1.90984 1.74218 1.70841 1.82439 1.82837 2.22618 1.46887 1.86778 1.81954 2.18905 1.43618 1.88504 2.20448 1.79426 2.22047 1.86195 1.43885 2.04615 2.04676 1.99210 2.07056 1.85476 1.88198 1.68319 1.82928 3.10249 2.98662 2.99414 3.09412 2.98311 3.05681 3.11207 3.02154 2.97771 3.06860 2.94544 3.21632 3.14037 3.07478 3.08656 3.28970 3.06765 3.09551 3.19081 3.00010 3.11410 3.20405 0.79560 -1.24089 -1.12022 3.12647 -0.71683 1.13198 -2.63941 -0.79060 -0.43904 -2.62752 1.36079 1.48922 -0.69927 -2.99414 -0.34264 1.68372 -2.31798 -0.29161 -0.61428 1.82315 -2.10443 1.22763 -2.61813 -0.26252 1.29028 -0.66831 -2.94462 -0.44287 -2.40146 1.60542 1.35897 -0.24732 -2.57971 -2.95666 1.72024 -0.61215 1.41209 -0.34252 -2.59242 -0.31829 -2.07290 1.96039 -0.44198 1.43915 -1.08166 0.78241 2.92642 -1.35413 0.66420 2.90192 0.40864 2.42697 -1.61849 -1.44910 0.44034 0.36186 2.25130 2.50018 -1.89357 -0.72071 1.13599 -2.17738 -0.32067 1.74076 -2.68572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.001164 0.000321 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.883357e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 5 6 6 7 7 9 9 10 12 13 13 15 16 17 17 19 19 20 22 22 25 25 2 3 11 15 17 15 19 7 13 9 17 8 11 10 12 22 19 14 23 16 22 18 27 20 21 25 23 24 26 27 0.9834 0.9779 1.7357 1.8072 1.8383 0.9779 1.8394 1.7532 0.9871 1.7539 0.9886 0.9651 0.9892 0.9796 0.9778 1.8164 1.8547 0.9652 1.7371 0.9788 1.8282 0.9646 1.7954 0.9852 0.9647 1.7775 0.9883 0.9649 0.9654 0.9818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 5 5 8 6 6 10 9 5 5 14 2 2 4 3 3 3 6 6 18 4 4 4 12 12 20 10 10 10 16 16 23 20 20 26 1 1 1 7 7 7 9 9 9 12 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 11 11 8 11 11 10 12 12 19 14 23 23 4 16 16 6 18 27 18 27 27 12 20 21 20 21 21 16 23 24 23 24 24 26 27 27 104.0474 106.2992 105.7356 109.9183 106.0496 105.2285 105.4711 96.226 104.4103 166.6549 105.2062 105.6649 109.4339 99.81 97.8936 104.5289 104.7654 127.5418 84.152 107.0126 104.2539 125.4361 82.2862 108.0194 126.3231 102.8066 127.1984 106.6769 82.4376 117.2604 117.2556 114.1515 118.6398 106.2516 107.8414 96.4499 104.8171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 1 1 15 7 9 9 1 15 19 13 17 1 1 15 7 9 9 1 15 19 13 2 3 4 5 6 10 11 16 20 23 27 2 3 4 5 6 10 11 16 20 23 15 17 19 13 17 22 7 22 25 22 25 15 17 19 13 17 22 7 22 25 22 5 4 3 4 2 1 22 3 1 1 4 5 4 3 4 2 1 22 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.7522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.1063 171.5532 177.2615 170.9243 175.1454 178.3169 173.1023 170.5993 175.8187 168.7644 184.2743 179.9347 176.1801 176.8404 188.4921 175.7682 177.3626 182.8176 171.8829 178.4167 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2 2 3 3 3 3 11 11 2 2 2 11 11 11 8 8 11 11 10 10 10 12 12 12 6 6 6 12 12 12 5 5 5 14 14 14 2 2 2 16 16 16 6 10 9 9 9 2 2 2 4 4 4 3 3 6 6 18 18 4 4 12 12 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 9 9 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 7 7 7 7 15 15 15 15 17 17 17 17 17 17 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 12 12 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 5 8 5 8 4 16 4 16 6 18 27 6 18 27 14 23 14 23 3 18 27 3 18 27 16 23 24 16 23 24 10 16 24 10 16 24 12 20 21 12 20 21 19 19 4 20 21 10 23 24 10 23 24 20 26 20 26 20 26 26 27 26 27 26 45.6087 -71.0939 -64.16 179.1373 -41.0724 64.8565 -151.2339 -45.3051 -25.1531 -150.5367 77.9693 85.3047 -40.0789 -171.5729 -19.6552 96.4556 -132.8467 -16.7359 -35.2033 104.4457 -120.5756 70.3271 -150.0239 -15.0453 73.9474 -38.286 -168.6894 -25.3473 -137.5807 92.0159 77.8812 -14.166 -147.8083 -169.3711 98.5817 -35.0606 80.9089 -19.6249 -148.5585 -18.2421 -118.7759 112.2905 -25.3258 82.4373 -61.9715 44.8468 167.6663 -77.5888 38.0785 166.2843 23.3997 139.067 -92.7272 -83.0326 25.24 20.7357 129.0082 143.2521 -108.4754 -41.3243 65.0681 -124.784 -18.3916 99.7422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0253353574 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:1.5846,.0811,1.0326;.6422,.1929,1.2905;1.6065,.3301,.0903;-1.2725,1.1946,1.108;.5245,-3.2493,.8029;.486,.6525,-1.8788;2.0512,-2.5469,.8869;2.4051,-2.7971,1.7458;-1.1947,.461,-2.0386;-1.388,-.3133,-1.4773;1.8796,-1.5741,.9591;-1.4522,1.2207,-1.4855;-.3923,-3.6183,.7442;-.7006,-3.6354,1.6564;-1.084,.3832,1.6135;-1.3945,-.3336,1.024;1.4278,.8652,-1.6607;1.958,.5624,-2.404;-1.4848,2.5426,-.1446;-.5925,2.9394,-.2676;-2.0994,3.2789,-.0705;-1.7925,-1.5689,-.2176;-1.2801,-2.3593,.0939;-2.7201,-1.8173,-.1582;1.0863,3.3516,-.5325;1.4604,3.201,.342;1.318,2.5395,-1.0274; 0.000000 0.983463 0.000000 0.974877 1.545748 0.000000 3.067392 2.168631 3.173694 0.000000 3.502629 3.478524 3.806616 4.803229 0.000000 3.163832 3.206312 2.288446 3.508259 4.734654 0.000000 2.673100 3.107187 3.018122 5.009526 1.682667 4.509431 0.000000 3.076709 3.500734 3.627322 5.464956 2.151762 5.359125 0.962033 0.000000 4.159472 3.811688 3.520837 3.231928 4.979581 1.699142 5.304917 6.155927 0.000000 3.910442 3.469664 3.440687 2.995174 4.180586 2.146094 4.733578 5.562842 0.975639 0.000000 1.682884 2.182469 2.110674 4.198094 2.160372 3.866938 0.990483 1.546255 4.751741 4.266475 0.000000 4.106276 3.626148 3.554159 2.599877 5.396711 2.057716 5.665377 6.439109 0.974269 1.535269 4.988711 0.000000 4.204454 3.986701 4.473542 4.906288 0.990045 5.088348 2.671953 3.082704 5.002859 4.104849 3.063814 5.432344 0.000000 4.407241 4.073359 4.847684 4.894539 1.542216 5.682539 3.057730 3.218103 5.538687 4.618305 3.375351 5.832403 0.963040 0.000000 2.747723 1.766376 3.092206 0.974438 4.054513 3.838463 4.352319 4.722842 3.654580 3.182853 3.611359 3.231214 4.152828 4.036991 0.000000 3.007875 2.120449 3.212241 1.535380 3.497560 3.596545 4.097651 4.585520 3.170269 2.501393 3.501862 2.952371 3.445601 3.432645 0.978622 0.000000 2.809461 3.127083 1.839623 3.881473 4.879941 0.989786 4.303588 5.096211 2.680204 3.057873 3.607907 2.907070 5.403475 5.982261 4.154663 4.075487 0.000000 3.490224 3.939271 2.529684 4.813618 5.183505 1.565481 4.528437 5.357928 3.175481 3.580694 3.985122 3.592561 5.737077 6.416918 5.042469 4.877889 0.962000 0.000000 4.106887 3.479274 3.808856 1.852402 6.203375 3.234891 6.282611 6.871557 2.829176 3.153016 5.430013 1.883245 6.319887 6.482762 2.813375 3.105884 3.687206 4.569410 0.000000 3.820996 3.390513 3.431112 2.323580 6.379161 2.998237 6.198508 6.778409 3.105067 3.560343 5.290310 2.275194 6.638334 6.851333 3.211600 3.608862 3.213184 4.088964 0.984298 0.000000 5.001409 4.346474 4.738685 2.533104 7.089754 4.105177 7.216897 7.778602 3.554163 3.922844 6.359508 2.580204 7.151853 7.262580 3.500280 3.839866 4.560186 5.411755 0.961866 1.557166 0.000000 3.961165 3.362454 3.905707 3.108854 3.038690 3.589734 4.117134 4.794079 2.791795 1.824093 3.856071 3.083056 2.661865 2.995664 2.768690 1.796110 4.286900 4.836317 4.123715 4.665592 4.859746 0.000000 3.878656 3.411883 3.945354 3.695837 2.133412 4.010263 3.429599 4.062173 3.536859 2.582038 3.368885 3.916701 1.672148 2.098868 3.141489 2.231991 4.561668 5.026176 4.912050 5.355402 5.699800 0.992125 0.000000 4.853136 4.176677 4.836622 3.573599 3.674499 4.397714 4.938670 5.554545 3.324689 2.403524 4.739751 3.549458 3.078408 3.267452 3.264657 2.314348 5.163143 5.708958 4.531580 5.212019 5.134605 0.962117 1.559136 0.000000 3.659761 3.673990 3.128631 3.592739 6.758013 3.075428 6.143123 6.688541 3.978265 4.521693 5.207328 3.448604 7.238499 7.536689 4.257553 4.707176 2.751688 3.470184 2.723134 1.748797 3.219777 5.709491 6.213472 6.430113 0.000000 3.197812 3.258561 2.885661 3.475849 6.534128 3.518006 5.803810 6.232221 4.497129 4.875768 4.832983 3.967954 7.077965 7.289286 4.003871 4.594477 3.076962 3.840591 3.056940 2.157417 3.584453 5.800614 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0.4471556 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= 2.19D-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 3.23598122e-02 -7.94661227e-01 -7.79211332e-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 0.001681141 0.000083182 0.001798289 -0.001205793 0.000610248 0.000382202 0.000201986 0.001551863 -0.002980095 -0.000738202 0.002842290 -0.001662903 0.001000451 0.000242463 -0.000332359 -0.000540663 -0.000157584 -0.000868023 0.000904383 -0.001243754 -0.002095853 0.001971871 -0.001462541 0.002615985 -0.000392347 -0.000285095 -0.002553985 -0.001029021 -0.002508617 0.001815780 0.000120194 0.001558783 0.000145092 -0.000518146 0.002529645 0.001887499 -0.000261635 -0.001937592 -0.001201763 -0.001264493 -0.001246226 0.002447369 0.000432897 -0.000173435 0.003063583 -0.000813734 -0.001682128 -0.001552276 0.000841919 0.000978037 0.002083664 0.001769920 -0.000726528 -0.001908797 -0.000468420 -0.003010996 -0.000055880 0.001110999 0.001089341 -0.000326400 -0.002131848 0.002001635 0.000243189 0.001111234 0.001544567 -0.000996448 -0.000438221 -0.000021993 -0.000227875 -0.003034845 -0.000713591 -0.000356521 -0.000673523 0.001890404 -0.000804113 0.001644862 0.000813262 0.002914929 0.000719033 -0.002565640 -0.001474291 0.003063583 0.001518997 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.326813590754 -688.326814602463 -0.000001011709 -688.326814602374 0.000000000089 -688.326814615093 -0.000000012719 -688.326814615357 -0.000000000264 -688.326814615392 -0.000000000035 -688.326814615 6 6.859607929881e+02 -2.813441282799e+03 8.463370446626e+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) PT15972.200S Sat Oct 1 16:43:01 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 -0.801659 0.411898 0.391027 0.385756 0.455471 0.398628 -0.776093 0.318779 -0.716178 0.397258 0.439718 0.352687 -0.750825 0.306427 -0.773624 0.403120 -0.768583 0.350305 -0.782899 0.420846 0.353347 -0.820776 0.465487 0.333511 -0.679697 0.304201 0.381870 -0.00000 -19.12901 -19.12882 -19.12781 -19.12548 -19.12337 -19.12103 -19.11447 -19.11223 -19.11198 -1.02803 -1.02205 -1.01671 -1.01375 -1.00965 -1.00536 -0.99955 -0.99385 -0.98970 -0.54748 -0.53912 -0.53754 -0.53169 -0.53014 -0.52700 -0.52541 -0.52204 -0.51908 -0.44663 -0.43003 -0.42049 -0.40493 -0.40168 -0.39032 -0.38523 -0.38187 -0.36631 -0.33085 -0.32880 -0.32763 -0.32537 -0.32430 -0.31932 -0.31860 -0.31442 -0.31247 0.00464 0.03199 0.04672 0.05652 0.07083 0.07373 0.09339 0.10300 0.10797 0.11353 0.12047 0.12853 0.13585 0.14284 0.15241 0.15795 0.15948 0.16205 0.16881 0.17189 0.18809 0.19205 0.19712 0.20807 0.20996 0.21319 0.21906 0.22064 0.23088 0.23779 0.24488 0.25230 0.25447 0.26132 0.26775 0.27061 0.27342 0.27931 0.28291 0.29149 0.29529 0.29601 0.30156 0.31088 0.31471 0.32203 0.36503 0.38552 0.40963 0.41873 0.45014 0.45486 0.45899 0.49541 0.51265 0.51712 0.52628 0.53886 0.55114 0.55515 0.56437 0.57503 0.58513 0.58870 0.60568 0.61480 0.62698 0.63542 0.64964 0.66605 0.68315 0.68563 0.91669 0.93192 0.94546 0.96334 0.96900 0.97365 0.98694 1.00170 1.01850 1.02371 1.03230 1.04243 1.04608 1.05356 1.06092 1.06620 1.07501 1.07676 1.08149 1.08745 1.08951 1.09618 1.11289 1.13198 1.13541 1.14273 1.15295 1.23040 1.24677 1.24934 1.26032 1.26848 1.28647 1.29540 1.31929 1.32048 1.33070 1.33936 1.34103 1.36619 1.36959 1.37911 1.38798 1.39690 1.40776 1.42816 1.44149 1.45666 1.48016 1.48973 1.51399 1.54120 1.55322 1.56115 1.58924 1.59731 1.60068 1.61783 1.62547 1.64421 1.66455 1.66770 1.69282 1.71482 1.73723 1.74605 1.75817 1.77050 1.79966 1.80710 1.82431 1.85800 2.02088 2.02667 2.03276 2.05190 2.05667 2.06917 2.15861 2.20782 2.24362 2.29497 2.33152 2.33668 2.34514 2.37281 2.38488 2.39472 2.43261 2.47532 2.51945 2.54261 2.57944 2.58272 2.59626 2.61547 2.68242 2.69913 2.70484 2.71948 2.73821 2.74222 2.75851 2.77911 2.79898 2.80949 2.85705 2.86555 3.06600 3.06956 3.07821 3.09122 3.09588 3.10516 3.11726 3.12183 3.12921 3.13667 3.14103 3.14464 3.15049 3.16362 3.17235 3.17857 3.18587 3.20791 3.30634 3.31276 3.31398 3.31579 3.32049 3.32890 3.33274 3.36113 3.38417 3.68292 3.69488 3.70471 3.70792 3.71640 3.72972 3.73358 3.75353 3.77495 3.89997 3.90032 3.91356 3.92159 3.92253 3.92501 3.94534 3.95577 3.96016 4.98131 4.99793 5.00395 5.00735 5.01903 5.02919 5.03745 5.05895 5.07040 5.37490 5.38718 5.39961 5.40732 5.42838 5.44968 5.46078 5.50390 5.51403 5.64082 5.65300 5.65681 5.66527 5.67133 5.67882 5.68240 5.75899 5.79858 49.87622 49.88184 49.89272 49.90900 49.92346 49.92816 49.93412 49.94214 49.98010 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 -0.785446 0.398797 0.378834 0.383013 0.442327 0.389736 -0.760424 0.315458 -0.739030 0.400725 0.433814 0.360164 -0.753175 0.317032 -0.766607 0.390780 -0.751083 0.354142 -0.776127 0.416850 0.358422 -0.783286 0.434335 0.341197 -0.694523 0.308192 0.385884 -0.00000 -4.67723144e-01 -1.08055785e+00 -5.44691774e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1888 -2.7465 -1.3845 3.2975 -46.1109 -57.3494 -66.9577 5.8208 3.6365 5.2719 10.6951 -0.5434 -10.1517 5.8208 3.6365 5.2719 -64.8890 -42.3073 29.6940 -3.9975 -51.0366 -74.1757 6.0535 30.6633 -13.8631 14.8592 -1515.3141 -771.7610 -492.6579 -52.2243 35.2270 100.6232 33.9507 26.5405 35.7466 -372.5209 -373.7380 -220.0387 -28.6285 -4.8970 -7.2783 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3268146 6.597E-9 1.556E-5 0.1409804,6.5526635,-6.6936439,3.5186967,-3.1921297,-5.9267284 C01 [X(H18O9)] -1.12659 -0.4482172 0.4614711 -0.000010707 0.000003664 0.000016120 0.000000657 -0.000002669 -0.000007248 -0.000010107 -0.000004155 -0.000000406 0.000006221 -0.000012027 0.000017162 -0.000021713 -0.000013292 0.000006610 -0.000007098 0.000006750 0.000000807 0.000006958 0.000027750 0.000010760 0.000003431 0.000010289 -0.000002650 0.000013284 -0.000009706 0.000004796 0.000001719 -0.000007528 0.000001209 -0.000005253 -0.000028074 0.000000963 -0.000020776 -0.000009191 0.000000379 0.000016691 0.000030208 -0.000013692 0.000011569 -0.000005716 0.000027971 0.000020617 0.000056816 0.000009706 -0.000006002 -0.000040091 -0.000026368 0.000016725 -0.000016878 -0.000006816 0.000000573 0.000007056 0.000005620 -0.000012598 0.000020039 -0.000022426 0.000005466 -0.000013235 -0.000006766 0.000000333 -0.000010707 0.000010804 -0.000040744 -0.000019486 0.000000411 0.000029001 0.000005855 -0.000009308 0.000001344 0.000021682 0.000000990 0.000000183 0.000023600 -0.000004497 0.000001602 -0.000008183 -0.000007361 -0.000001375 -0.000012770 -0.000006772 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:1.595,.184,1.0637;.6574,.3303,1.3217;1.6029,.3407,.0985;-1.2833,1.3327,1.0896;.6683,-3.2556,.586;.4006,.5395,-1.8503;2.0561,-2.4872,1.3324;2.0693,-2.6795,2.2781;-1.3489,.4165,-1.8587;-1.5618,-.3238,-1.2535;1.8971,-1.513,1.2676;-1.5143,1.2205,-1.3273;-.1157,-3.6331,.1199;-.4378,-4.3375,.6959;-1.1041,.5565,1.6568;-1.4379,-.2062,1.142;1.354,.7371,-1.6791;1.8521,.398,-2.4323;-1.4321,2.6662,-.1685;-.5316,3.0292,-.3358;-2.0325,3.4205,-.1335;-1.8964,-1.5749,.0201;-1.288,-2.3527,.0615;-2.7924,-1.9301,.066;1.1771,3.3252,-.726;1.6716,3.3395,.1029;1.3573,2.4401,-1.1107; Gaussian 16 GINC-VELLON LAMSABHI Optimization 9Agua-solo CONF114 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:1.595,.184,1.0637;.6574,.3303,1.3217;1.6029,.3407,.0985;-1.2833,1.3327,1.0896;.6683,-3.2556,.586;.4006,.5395,-1.8503;2.0561,-2.4872,1.3324;2.0693,-2.6795,2.2781;-1.3489,.4165,-1.8587;-1.5618,-.3238,-1.2535;1.8971,-1.513,1.2676;-1.5143,1.2205,-1.3273;-.1157,-3.6331,.1199;-.4378,-4.3375,.6959;-1.1041,.5565,1.6568;-1.4379,-.2062,1.142;1.354,.7371,-1.6791;1.8521,.398,-2.4323;-1.4321,2.6662,-.1685;-.5316,3.0292,-.3358;-2.0325,3.4205,-.1335;-1.8964,-1.5749,.0201;-1.288,-2.3527,.0615;-2.7924,-1.9301,.066;1.1771,3.3253,-.726;1.6716,3.3395,.1029;1.3573,2.4401,-1.1107; Optimization 9Agua-solo CONF114 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/CONF114/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 3 4 4 5 5 6 6 7 7 9 9 10 12 13 13 15 16 17 17 19 19 20 22 22 25 25 2 3 11 15 17 15 19 7 13 9 17 8 11 10 12 22 19 14 23 16 22 18 27 20 21 25 23 24 26 27 0.9834 0.9779 1.7357 1.8072 1.8383 0.9779 1.8394 1.7532 0.9871 1.7539 0.9886 0.9651 0.9892 0.9796 0.9778 1.8164 1.8547 0.9652 1.7371 0.9788 1.8282 0.9646 1.7954 0.9852 0.9647 1.7775 0.9883 0.9649 0.9654 0.9818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 3 5 5 8 6 6 10 9 5 5 14 2 2 4 3 3 3 6 6 18 4 4 4 12 12 20 10 10 10 16 16 23 20 20 26 1 1 1 7 7 7 9 9 9 12 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 3 11 11 8 11 11 10 12 12 19 14 23 23 4 16 16 6 18 27 18 27 27 12 20 21 20 21 21 16 23 24 23 24 24 26 27 27 104.0474 106.2992 105.7356 109.9183 106.0496 105.2285 105.4711 96.226 104.4103 166.6549 105.2062 105.6649 109.4339 99.81 97.8936 104.5289 104.7654 127.5418 84.152 107.0126 104.2539 125.4361 82.2862 108.0194 126.3231 102.8066 127.1984 106.6769 82.4376 117.2604 117.2556 114.1515 118.6398 106.2516 107.8414 96.4499 104.8171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 15 7 9 9 1 15 19 13 17 1 1 15 7 9 9 1 15 19 13 17 2 3 4 5 6 10 11 16 20 23 27 2 3 4 5 6 10 11 16 20 23 27 15 17 19 13 17 22 7 22 25 22 25 15 17 19 13 17 22 7 22 25 22 25 5 4 3 4 2 1 22 3 1 1 4 5 4 3 4 2 1 22 3 1 1 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 177.7522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1063 171.5532 177.2615 170.9243 175.1454 178.3169 173.1023 170.5993 175.8187 168.7644 184.2743 179.9347 176.1801 176.8404 188.4921 175.7682 177.3626 182.8176 171.8829 178.4167 183.5971 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 2 2 3 3 3 3 11 11 2 2 2 11 11 11 8 8 11 11 10 10 10 12 12 12 6 6 6 12 12 12 5 5 5 14 14 14 2 2 2 16 16 16 6 10 9 9 9 2 2 2 4 4 4 3 3 6 6 18 18 4 4 12 12 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 9 9 12 12 12 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 19 19 7 7 7 7 15 15 15 15 17 17 17 17 17 17 13 13 13 13 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 12 12 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 25 25 25 5 8 5 8 4 16 4 16 6 18 27 6 18 27 14 23 14 23 3 18 27 3 18 27 16 23 24 16 23 24 10 16 24 10 16 24 12 20 21 12 20 21 19 19 4 20 21 10 23 24 10 23 24 20 26 20 26 20 26 26 27 26 27 26 27 45.6087 -71.0939 -64.16 179.1373 -41.0724 64.8565 -151.2339 -45.3051 -25.1531 -150.5367 77.9693 85.3047 -40.0789 -171.5729 -19.6552 96.4556 -132.8467 -16.7359 -35.2033 104.4457 -120.5756 70.3271 -150.0239 -15.0453 73.9474 -38.286 -168.6894 -25.3473 -137.5807 92.0159 77.8812 -14.166 -147.8083 -169.3711 98.5817 -35.0606 80.9089 -19.6249 -148.5585 -18.2421 -118.7759 112.2905 -25.3258 82.4373 -61.9715 44.8468 167.6663 -77.5888 38.0785 166.2843 23.3997 139.067 -92.7272 -83.0326 25.24 20.7357 129.0082 143.2521 -108.4754 -41.3243 65.0681 -124.784 -18.3916 99.7422 -153.8653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00040 0.00071 0.00079 0.00091 0.00128 0.00148 0.00172 0.00240 0.00285 0.00288 0.00346 0.00382 0.00406 0.00444 0.00528 0.00543 0.00582 0.00650 0.00710 0.00811 0.00833 0.00856 0.00879 0.00938 0.01001 0.01058 0.01060 0.01120 0.01168 0.01216 0.01244 0.01282 0.01337 0.01356 0.01411 0.01435 0.01498 0.01579 0.01592 0.01664 0.01672 0.01820 0.01838 0.01943 0.01971 0.02089 0.02189 0.03598 0.04265 0.04656 0.05063 0.05272 0.05381 0.05681 0.05734 0.06700 0.37909 0.38298 0.40288 0.42454 0.43161 0.43650 0.44451 0.44792 0.45220 0.45306 0.46056 0.47809 0.52594 0.52608 0.52672 0.52776 0.52817 0.52850 Angle between quadratic step and forces= 74.54 degrees. 1 2 3 0.00136741 0.00000452 0.00000000 0.00000664 0.00000238 0.00000238 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 1.85838 1.84790 3.27996 3.41520 3.47386 1.84796 3.47596 3.31300 1.86536 3.31434 1.86814 1.82375 1.86940 1.85120 1.84773 3.43254 3.50482 1.82403 3.28256 1.84975 3.45476 1.82277 3.39278 1.86170 1.82307 3.35903 1.86769 1.82339 1.82432 1.85526 1.81597 1.85527 1.84543 1.91844 1.85091 1.83658 1.84082 1.67946 1.82230 2.90868 1.83619 1.84420 1.90998 1.74201 1.70857 1.82437 1.82850 2.22602 1.46873 1.86772 1.81957 2.18927 1.43616 1.88529 2.20475 1.79431 2.22003 1.86186 1.43881 2.04658 2.04650 1.99232 2.07065 1.85444 1.88219 1.68337 1.82940 3.10236 2.98637 2.99417 3.09380 2.98319 3.05686 3.11222 3.02121 2.97752 3.06862 2.94550 3.21619 3.14045 3.07492 3.08645 3.28981 3.06773 3.09556 3.19077 2.99992 3.11396 3.20437 0.79602 -1.24082 -1.11980 3.12654 -0.71685 1.13196 -2.63953 -0.79072 -0.43901 -2.62736 1.36082 1.48885 -0.69951 -2.99451 -0.34305 1.68347 -2.31861 -0.29210 -0.61441 1.82292 -2.10444 1.22744 -2.61841 -0.26259 1.29063 -0.66822 -2.94419 -0.44239 -2.40124 1.60598 1.35928 -0.24724 -2.57974 -2.95608 1.72058 -0.61192 1.41213 -0.34252 -2.59283 -0.31838 -2.07303 1.95984 -0.44202 1.43880 -1.08161 0.78272 2.92633 -1.35418 0.66460 2.90221 0.40840 2.42718 -1.61839 -1.44919 0.44052 0.36191 2.25162 2.50022 -1.89325 -0.72125 1.13565 -2.17789 -0.32099 1.74083 -2.68546 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00005 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 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 0.00001 -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 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00039 -0.00146 0.00026 0.00004 -0.00026 0.00026 -0.00006 -0.00024 0.00004 -0.00002 -0.00005 0.00005 -0.00012 -0.00111 0.00154 0.00004 -0.00005 0.00010 0.00009 -0.00002 -0.00047 -0.00001 -0.00002 0.00050 0.00002 -0.00003 0.00000 0.00008 -0.00011 0.00050 -0.00071 0.00048 -0.00139 -0.00002 0.00027 0.00114 -0.00005 -0.00224 -0.00029 0.00136 -0.00017 -0.00005 0.00033 -0.00001 0.00034 0.00167 0.00024 0.00006 -0.00061 -0.00180 0.00003 -0.00099 -0.00497 0.00048 0.00582 0.00003 0.00022 -0.00099 0.00092 -0.00130 0.00063 0.00036 -0.00008 -0.00045 -0.00017 0.00061 -0.00009 0.00096 0.00045 0.00015 -0.00019 0.00011 0.00025 0.00064 0.00007 0.00023 0.00024 -0.00010 -0.00031 -0.00001 -0.00078 -0.00026 -0.00023 0.00016 -0.00027 0.00043 -0.00065 -0.00113 -0.00109 -0.00092 -0.00088 -0.00051 -0.00046 0.00007 0.00011 0.00112 -0.00087 0.00051 0.00145 -0.00054 0.00084 0.00032 0.00074 0.00079 0.00120 -0.00022 0.00208 -0.00049 0.00015 0.00245 -0.00012 -0.00094 0.00051 -0.00008 -0.00214 -0.00069 -0.00128 -0.00064 0.00010 0.00024 -0.00041 0.00032 0.00047 0.00095 0.00034 0.00659 0.00048 -0.00013 0.00613 0.00226 0.00288 -0.00151 -0.00256 0.00241 -0.00015 -0.00117 -0.00141 -0.00008 -0.00111 -0.00134 0.00019 0.00003 0.00058 0.00042 -0.00113 -0.00129 0.00016 -0.00014 0.00006 -0.00024 -0.00762 -0.00792 0.00005 -0.00003 -0.00039 -0.00146 0.00026 0.00004 -0.00026 0.00026 -0.00006 -0.00024 0.00004 -0.00002 -0.00005 0.00005 -0.00012 -0.00111 0.00154 0.00004 -0.00005 0.00010 0.00009 -0.00002 -0.00048 -0.00001 -0.00002 0.00050 0.00002 -0.00003 0.00000 0.00008 -0.00011 0.00050 -0.00071 0.00048 -0.00139 -0.00002 0.00027 0.00114 -0.00006 -0.00224 -0.00029 0.00136 -0.00017 -0.00005 0.00033 -0.00001 0.00034 0.00167 0.00024 0.00006 -0.00061 -0.00180 0.00003 -0.00100 -0.00497 0.00047 0.00582 0.00001 0.00022 -0.00099 0.00092 -0.00130 0.00063 0.00036 -0.00008 -0.00045 -0.00017 0.00061 -0.00009 0.00096 0.00045 0.00016 -0.00019 0.00011 0.00025 0.00065 0.00007 0.00023 0.00024 -0.00010 -0.00031 -0.00001 -0.00078 -0.00026 -0.00023 0.00016 -0.00027 0.00043 -0.00065 -0.00113 -0.00109 -0.00092 -0.00088 -0.00051 -0.00046 0.00007 0.00011 0.00112 -0.00087 0.00051 0.00145 -0.00054 0.00084 0.00032 0.00074 0.00079 0.00120 -0.00022 0.00208 -0.00049 0.00015 0.00245 -0.00013 -0.00094 0.00051 -0.00008 -0.00214 -0.00069 -0.00128 -0.00064 0.00010 0.00024 -0.00041 0.00032 0.00047 0.00095 0.00034 0.00658 0.00048 -0.00012 0.00612 0.00226 0.00288 -0.00151 -0.00256 0.00241 -0.00015 -0.00117 -0.00141 -0.00008 -0.00110 -0.00135 0.00019 0.00003 0.00058 0.00042 -0.00113 -0.00129 0.00016 -0.00014 0.00006 -0.00024 -0.00763 -0.00792 1.85843 1.84787 3.27957 3.41375 3.47413 1.84800 3.47570 3.31326 1.86530 3.31410 1.86818 1.82374 1.86935 1.85125 1.84761 3.43143 3.50636 1.82407 3.28251 1.84986 3.45485 1.82275 3.39230 1.86168 1.82305 3.35954 1.86771 1.82335 1.82432 1.85533 1.81586 1.85577 1.84473 1.91892 1.84952 1.83656 1.84109 1.68060 1.82225 2.90643 1.83590 1.84556 1.90981 1.74197 1.70890 1.82436 1.82884 2.22769 1.46897 1.86778 1.81896 2.18747 1.43619 1.88430 2.19978 1.79479 2.22585 1.86187 1.43903 2.04559 2.04742 1.99102 2.07129 1.85480 1.88211 1.68292 1.82924 3.10297 2.98628 2.99513 3.09425 2.98335 3.05667 3.11233 3.02146 2.97817 3.06869 2.94573 3.21643 3.14035 3.07461 3.08644 3.28903 3.06747 3.09533 3.19093 2.99965 3.11439 3.20373 0.79489 -1.24192 -1.12072 3.12565 -0.71736 1.13149 -2.63946 -0.79061 -0.43788 -2.62823 1.36133 1.49030 -0.70005 -2.99367 -0.34273 1.68421 -2.31783 -0.29089 -0.61463 1.82500 -2.10494 1.22759 -2.61596 -0.26272 1.28969 -0.66771 -2.94427 -0.44453 -2.40193 1.60470 1.35865 -0.24714 -2.57950 -2.95650 1.72090 -0.61146 1.41307 -0.34218 -2.58625 -0.31790 -2.07315 1.96596 -0.43976 1.44168 -1.08312 0.78016 2.92874 -1.35432 0.66343 2.90080 0.40832 2.42607 -1.61974 -1.44900 0.44055 0.36249 2.25204 2.49909 -1.89454 -0.72109 1.13552 -2.17783 -0.32123 1.73320 -2.69338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000008 0.010961 0.001368 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.521135e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 592.8307440947 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) -0.0246310403 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.983414 0.000000 0.977867 1.546013 0.000000 3.099140 2.196512 3.208762 0.000000 3.594149 3.660669 3.747617 5.011470 0.000000 3.169301 3.189196 2.298457 3.479577 4.517764 0.000000 2.724001 3.145681 3.118499 5.079589 1.753164 4.693759 0.000000 3.146310 3.459427 3.753618 5.361930 2.271082 5.494544 0.965089 0.000000 4.154686 3.761304 3.542562 3.088041 4.850839 1.753875 5.496309 6.195395 0.000000 3.948734 3.461769 3.504929 2.882937 4.117374 2.225388 4.945355 5.586261 0.979615 0.000000 1.735678 2.222109 2.211198 4.271341 2.238559 4.021592 0.989243 1.552914 4.902376 4.442258 0.000000 4.056990 3.539154 3.538911 2.430508 5.334809 2.098592 5.793891 6.407125 0.977777 1.546752 5.083594 0.000000 4.288070 4.213187 4.329572 5.192579 0.987104 4.643170 2.738598 3.215778 4.672861 3.863844 3.140577 5.254355 0.000000 4.971014 4.835221 5.138722 5.746345 1.551088 5.565166 3.169851 3.396677 5.473308 4.601468 3.708895 6.011946 0.965237 0.000000 2.788459 1.807248 3.130880 0.977898 4.338251 3.816293 4.399594 4.574762 3.526808 3.074770 3.666255 3.084506 4.570802 5.031741 0.000000 3.058872 2.170296 3.261004 1.547480 3.747582 3.590252 4.177021 4.439443 3.065932 2.401576 3.584077 2.852855 3.812748 4.273980 0.978847 0.000000 2.808470 3.107366 1.838289 3.869863 4.641468 0.988577 4.467549 5.276816 2.727785 3.131835 3.747159 2.929931 4.949309 5.882441 4.147698 4.079627 0.000000 3.512013 3.940097 2.543737 4.807092 4.884719 1.570240 4.747544 5.630790 3.252087 3.683095 4.164484 3.637340 5.160985 6.119973 5.048278 4.895390 0.964567 0.000000 4.104044 3.470280 3.832803 1.839399 6.328467 3.272622 6.401446 6.842722 2.815105 3.183423 5.532788 1.854669 6.441918 7.126578 2.808984 3.157266 3.710204 4.588637 0.000000 3.817934 3.383033 3.460195 2.339886 6.464448 3.059657 6.317488 6.796113 3.132646 3.625751 5.394564 2.284814 6.690880 7.439208 3.226851 3.670577 3.257895 4.123231 0.985169 0.000000 5.006725 4.347653 4.770243 2.533044 7.237614 4.143404 7.332612 7.736356 3.530952 3.936464 6.460986 2.556163 7.313860 7.963524 3.502804 3.890160 4.588915 5.432378 0.964726 1.564207 0.000000 4.046305 3.441747 3.990064 3.158098 3.118140 3.639419 4.263427 4.695261 2.792048 1.816420 3.993800 3.126626 2.723476 3.196281 2.801679 1.828181 4.335674 4.894696 4.270655 4.815328 4.999630 0.000000 3.968790 3.545628 3.951378 3.826107 2.217586 3.856354 3.580052 4.036329 3.370413 2.433260 3.507820 3.840291 1.737057 2.250504 3.323027 2.407822 4.422383 4.862727 5.026301 5.449363 5.824308 0.988337 0.000000 4.971282 4.311242 4.947294 3.737725 3.742152 4.468352 5.042017 5.393596 3.360758 2.415719 4.858869 3.674367 3.173014 3.425857 3.400606 2.442181 5.229910 5.764785 4.799138 5.465106 5.407973 0.964895 1.562561 0.000000 3.639429 3.665062 3.125496 3.649701 6.729652 3.102780 6.228541 6.773326 4.015513 4.592923 5.282186 3.469171 7.127822 7.959091 4.306690 4.774791 2.763707 3.454837 2.748239 1.777524 3.265242 5.832197 6.239911 6.633438 0.000000 3.299462 3.401360 2.999617 3.705740 6.688504 3.642903 5.967451 6.412355 4.638506 5.070954 4.995422 4.084866 7.198103 7.983583 4.226612 4.829157 3.170052 3.887512 3.187467 2.267833 3.712570 6.073653 6.415852 6.906337 0.965387 0.000000 3.142418 3.295069 2.435188 3.611148 5.982906 2.252708 5.543998 6.180732 3.460957 4.022513 4.644858 3.127393 6.369342 7.240316 4.155172 4.459894 1.795382 2.482321 2.952862 2.124974 3.661557 5.290161 5.598519 6.140297 0.981760 1.542914 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:-.2149,1.7404,-.7828;-.0711,.8793,-1.2355;.1744,1.6099,.1047;1.0918,-.9477,-1.6021;-3.3557,.3666,.2972;.9329,.1389,1.6997;-2.8954,1.9345,-.338;-3.3158,2.0784,-1.1947;.9395,-1.5915,1.4142;.0895,-1.786,.9677;-1.9266,1.878,-.5302;1.5968,-1.5771,.6905;-3.55,-.5199,.6855;-4.3503,-.8221,.2384;.1889,-.768,-1.9319;-.3974,-1.2644,-1.3254;1.0143,1.1236,1.6659;.8375,1.452,2.5554;2.702,-1.1462,-.7352;3.0306,-.2495,-.4936;3.4646,-1.6441,-1.0533;-1.4107,-2.0496,-.0219;-2.2155,-1.5342,.23;-1.7021,-2.9606,-.1486;3.2925,1.3961,.1253;3.0667,2.0164,-.5791;2.5195,1.4108,.7303; 0.9537995 0.5207029 0.4471556 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= 2.19D-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 -688.326814615408 -688.326814615 1 6.859607968771e+02 -2.813441307966e+03 8.463370659410e+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= 3.89D+01 1.47D+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= 1.39D+00 1.56D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.59D-02 1.55D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 5.37D-05 6.26D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 7.98D-08 2.01D-05. 47 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 9.17D-11 6.96D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 6.77D-14 3.15D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.19D-09 XBig12= 7.11D-17 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 457 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.137 0.615 100.748 -2.101 0.820 94.405 94.612 0.542 92.945 -1.738 0.758 88.199 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3475.500S Sat Oct 1 16:50:23 2022 -19.12901 -19.12882 -19.12781 -19.12548 -19.12337 -19.12103 -19.11447 -19.11223 -19.11198 -1.02803 -1.02205 -1.01671 -1.01375 -1.00965 -1.00536 -0.99955 -0.99385 -0.98970 -0.54748 -0.53912 -0.53754 -0.53169 -0.53014 -0.52700 -0.52541 -0.52204 -0.51908 -0.44663 -0.43003 -0.42049 -0.40493 -0.40168 -0.39032 -0.38523 -0.38187 -0.36631 -0.33085 -0.32880 -0.32763 -0.32537 -0.32430 -0.31932 -0.31860 -0.31442 -0.31247 0.00464 0.03199 0.04672 0.05652 0.07083 0.07373 0.09339 0.10300 0.10797 0.11353 0.12047 0.12853 0.13585 0.14284 0.15241 0.15795 0.15948 0.16205 0.16881 0.17189 0.18809 0.19205 0.19712 0.20807 0.20996 0.21319 0.21906 0.22064 0.23088 0.23779 0.24488 0.25230 0.25447 0.26132 0.26775 0.27061 0.27342 0.27931 0.28291 0.29149 0.29529 0.29601 0.30156 0.31088 0.31471 0.32203 0.36503 0.38552 0.40963 0.41873 0.45014 0.45486 0.45899 0.49541 0.51265 0.51712 0.52628 0.53886 0.55114 0.55515 0.56437 0.57503 0.58513 0.58870 0.60568 0.61480 0.62698 0.63542 0.64964 0.66605 0.68315 0.68563 0.91669 0.93192 0.94545 0.96334 0.96900 0.97365 0.98694 1.00170 1.01850 1.02371 1.03230 1.04243 1.04608 1.05356 1.06092 1.06620 1.07501 1.07676 1.08149 1.08745 1.08951 1.09618 1.11289 1.13198 1.13541 1.14273 1.15295 1.23040 1.24677 1.24934 1.26032 1.26848 1.28647 1.29540 1.31929 1.32048 1.33070 1.33936 1.34103 1.36619 1.36959 1.37911 1.38798 1.39690 1.40776 1.42816 1.44149 1.45666 1.48016 1.48973 1.51399 1.54120 1.55322 1.56115 1.58924 1.59731 1.60068 1.61783 1.62547 1.64421 1.66455 1.66770 1.69282 1.71482 1.73723 1.74605 1.75817 1.77050 1.79966 1.80710 1.82431 1.85800 2.02088 2.02667 2.03276 2.05190 2.05667 2.06917 2.15861 2.20782 2.24362 2.29497 2.33152 2.33668 2.34514 2.37281 2.38488 2.39472 2.43261 2.47532 2.51945 2.54261 2.57944 2.58272 2.59626 2.61547 2.68242 2.69913 2.70484 2.71948 2.73821 2.74222 2.75851 2.77911 2.79898 2.80949 2.85705 2.86555 3.06600 3.06956 3.07821 3.09122 3.09588 3.10516 3.11726 3.12183 3.12921 3.13667 3.14103 3.14464 3.15049 3.16362 3.17235 3.17857 3.18587 3.20791 3.30634 3.31276 3.31398 3.31579 3.32049 3.32890 3.33274 3.36113 3.38417 3.68292 3.69488 3.70471 3.70792 3.71640 3.72972 3.73358 3.75353 3.77495 3.89997 3.90032 3.91356 3.92159 3.92253 3.92501 3.94534 3.95577 3.96016 4.98131 4.99793 5.00395 5.00735 5.01903 5.02919 5.03745 5.05895 5.07040 5.37490 5.38718 5.39961 5.40732 5.42838 5.44968 5.46078 5.50390 5.51403 5.64082 5.65300 5.65681 5.66527 5.67133 5.67882 5.68240 5.75899 5.79858 49.87622 49.88184 49.89272 49.90900 49.92346 49.92816 49.93412 49.94214 49.98010 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 -0.785446 0.398797 0.378834 0.383013 0.442327 0.389736 -0.760424 0.315458 -0.739030 0.400725 0.433814 0.360164 -0.753175 0.317032 -0.766607 0.390780 -0.751083 0.354142 -0.776127 0.416850 0.358422 -0.783286 0.434335 0.341197 -0.694523 0.308192 0.385884 -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 -0.007816 -0.011152 0.021860 0.006183 0.007186 -0.007205 -0.000855 -0.007754 -0.000447 -0.00000 -4.67723331e-01 -1.08055765e+00 -5.44691926e-01 1.02137240e+02 6.15210853e-01 1.00747528e+02 -2.10098422e+00 8.20316676e-01 9.44045182e+01 -7.6287 -0.0007 -0.0003 0.0012 5.5531 12.8289 31.7438 39.4819 43.8923 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 30.5023 39.1234 43.7184 48.9419 59.3131 63.5911 75.8903 80.9165 91.8751 157.2108 166.0033 171.3126 180.0017 194.8878 205.5332 210.6162 217.1693 220.2394 227.4971 237.0231 243.7775 247.3488 257.1430 272.3672 282.7799 284.0686 303.7845 398.4519 415.3137 434.5491 459.2422 486.3079 524.0240 536.9763 556.7180 571.5607 622.0767 648.7365 660.9942 695.0271 704.2324 723.7443 743.1045 767.9152 782.2706 796.7467 853.6519 866.5318 1596.3752 1604.4181 1616.3844 1624.5260 1628.8759 1631.4254 1636.3399 1653.8506 1660.0101 3270.5301 3301.8571 3307.9921 3371.5106 3374.4992 3422.7512 3469.5874 3498.8810 3529.3669 3541.8898 3552.0486 3572.0908 3825.4771 3827.0652 3828.4479 3833.2212 3835.4259 3836.7231 5.5997 5.6836 5.2769 5.7950 6.5399 6.6967 7.4520 6.5520 6.9588 1.8333 3.1323 2.5760 4.4423 5.3211 4.3884 4.4674 2.3872 3.5110 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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:1.595,.184,1.0637;.6574,.3303,1.3217;1.6029,.3407,.0985;-1.2833,1.3327,1.0896;.6683,-3.2556,.586;.4006,.5395,-1.8503;2.0561,-2.4872,1.3324;2.0693,-2.6795,2.2781;-1.3489,.4165,-1.8587;-1.5618,-.3238,-1.2535;1.8971,-1.513,1.2676;-1.5143,1.2205,-1.3273;-.1157,-3.6331,.1199;-.4378,-4.3375,.6959;-1.1041,.5565,1.6568;-1.4379,-.2062,1.142;1.354,.7371,-1.6791;1.8521,.398,-2.4323;-1.4321,2.6662,-.1685;-.5316,3.0292,-.3358;-2.0325,3.4205,-.1335;-1.8964,-1.5749,.0201;-1.288,-2.3527,.0615;-2.7924,-1.9301,.066;1.1771,3.3252,-.726;1.6716,3.3395,.1029;1.3573,2.4401,-1.1107; 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:1.595,.184,1.0637;.6574,.3303,1.3217;1.6029,.3407,.0985;-1.2833,1.3327,1.0896;.6683,-3.2556,.586;.4006,.5395,-1.8503;2.0561,-2.4872,1.3324;2.0693,-2.6795,2.2781;-1.3489,.4165,-1.8587;-1.5618,-.3238,-1.2535;1.8971,-1.513,1.2676;-1.5143,1.2205,-1.3273;-.1157,-3.6331,.1199;-.4378,-4.3375,.6959;-1.1041,.5565,1.6568;-1.4379,-.2062,1.142;1.354,.7371,-1.6791;1.8521,.398,-2.4323;-1.4321,2.6662,-.1685;-.5316,3.0292,-.3358;-2.0325,3.4205,-.1335;-1.8964,-1.5749,.0201;-1.288,-2.3527,.0615;-2.7924,-1.9301,.066;1.1771,3.3253,-.726;1.6716,3.3395,.1029;1.3573,2.4401,-1.1107; 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 CONF114 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 45 592.8307440947 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) -0.0246310403 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983414 0.000000 0.977867 1.546013 0.000000 3.099140 2.196512 3.208762 0.000000 3.594149 3.660669 3.747617 5.011470 0.000000 3.169301 3.189196 2.298457 3.479577 4.517764 0.000000 2.724001 3.145681 3.118499 5.079589 1.753164 4.693759 0.000000 3.146310 3.459427 3.753618 5.361930 2.271082 5.494544 0.965089 0.000000 4.154686 3.761304 3.542562 3.088041 4.850839 1.753875 5.496309 6.195395 0.000000 3.948734 3.461769 3.504929 2.882937 4.117374 2.225388 4.945355 5.586261 0.979615 0.000000 1.735678 2.222109 2.211198 4.271341 2.238559 4.021592 0.989243 1.552914 4.902376 4.442258 0.000000 4.056990 3.539154 3.538911 2.430508 5.334809 2.098592 5.793891 6.407125 0.977777 1.546752 5.083594 0.000000 4.288070 4.213187 4.329572 5.192579 0.987104 4.643170 2.738598 3.215778 4.672861 3.863844 3.140577 5.254355 0.000000 4.971014 4.835221 5.138722 5.746345 1.551088 5.565166 3.169851 3.396677 5.473308 4.601468 3.708895 6.011946 0.965237 0.000000 2.788459 1.807248 3.130880 0.977898 4.338251 3.816293 4.399594 4.574762 3.526808 3.074770 3.666255 3.084506 4.570802 5.031741 0.000000 3.058872 2.170296 3.261004 1.547480 3.747582 3.590252 4.177021 4.439443 3.065932 2.401576 3.584077 2.852855 3.812748 4.273980 0.978847 0.000000 2.808470 3.107366 1.838289 3.869863 4.641468 0.988577 4.467549 5.276816 2.727785 3.131835 3.747159 2.929931 4.949309 5.882441 4.147698 4.079627 0.000000 3.512013 3.940097 2.543737 4.807092 4.884719 1.570240 4.747544 5.630790 3.252087 3.683095 4.164484 3.637340 5.160985 6.119973 5.048278 4.895390 0.964567 0.000000 4.104044 3.470280 3.832803 1.839399 6.328467 3.272622 6.401446 6.842722 2.815105 3.183423 5.532788 1.854669 6.441918 7.126578 2.808984 3.157266 3.710204 4.588637 0.000000 3.817934 3.383033 3.460195 2.339886 6.464448 3.059657 6.317488 6.796113 3.132646 3.625751 5.394564 2.284814 6.690880 7.439208 3.226851 3.670577 3.257895 4.123231 0.985169 0.000000 5.006725 4.347653 4.770243 2.533044 7.237614 4.143404 7.332612 7.736356 3.530952 3.936464 6.460986 2.556163 7.313860 7.963524 3.502804 3.890160 4.588915 5.432378 0.964726 1.564207 0.000000 4.046305 3.441747 3.990064 3.158098 3.118140 3.639419 4.263427 4.695261 2.792048 1.816420 3.993800 3.126626 2.723476 3.196281 2.801679 1.828181 4.335674 4.894696 4.270655 4.815328 4.999630 0.000000 3.968790 3.545628 3.951378 3.826107 2.217586 3.856354 3.580052 4.036329 3.370413 2.433260 3.507820 3.840291 1.737057 2.250504 3.323027 2.407822 4.422383 4.862727 5.026301 5.449363 5.824308 0.988337 0.000000 4.971282 4.311242 4.947294 3.737725 3.742152 4.468352 5.042017 5.393596 3.360758 2.415719 4.858869 3.674367 3.173014 3.425857 3.400606 2.442181 5.229910 5.764785 4.799138 5.465106 5.407973 0.964895 1.562561 0.000000 3.639429 3.665062 3.125496 3.649701 6.729652 3.102780 6.228541 6.773326 4.015513 4.592923 5.282186 3.469171 7.127822 7.959091 4.306690 4.774791 2.763707 3.454837 2.748239 1.777524 3.265242 5.832197 6.239911 6.633438 0.000000 3.299462 3.401360 2.999617 3.705740 6.688504 3.642903 5.967451 6.412355 4.638506 5.070954 4.995422 4.084866 7.198103 7.983583 4.226612 4.829157 3.170052 3.887512 3.187467 2.267833 3.712570 6.073653 6.415852 6.906337 0.965387 0.000000 3.142418 3.295069 2.435188 3.611148 5.982906 2.252708 5.543998 6.180732 3.460957 4.022513 4.644858 3.127393 6.369342 7.240316 4.155172 4.459894 1.795382 2.482321 2.952862 2.124974 3.661557 5.290161 5.598519 6.140297 0.981760 1.542914 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:-.2149,1.7404,-.7828;-.0711,.8793,-1.2355;.1744,1.6099,.1047;1.0918,-.9477,-1.6021;-3.3557,.3666,.2972;.9329,.1389,1.6997;-2.8954,1.9345,-.338;-3.3158,2.0784,-1.1947;.9395,-1.5915,1.4142;.0895,-1.786,.9677;-1.9266,1.878,-.5302;1.5968,-1.5771,.6905;-3.55,-.5199,.6855;-4.3503,-.8221,.2384;.1889,-.768,-1.9319;-.3974,-1.2644,-1.3254;1.0143,1.1236,1.6659;.8375,1.452,2.5554;2.702,-1.1462,-.7352;3.0306,-.2495,-.4936;3.4646,-1.6441,-1.0533;-1.4107,-2.0496,-.0219;-2.2155,-1.5342,.23;-1.7021,-2.9606,-.1486;3.2925,1.3961,.1253;3.0667,2.0164,-.5791;2.5195,1.4108,.7303; 0.9537995 0.5207029 0.4471556 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= 2.19D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 314 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326814615390 -688.326814615 1 6.859607910842e+02 -2.813441306304e+03 8.463370700725e+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. PT70.300S Sat Oct 1 16:50:32 2022 -19.12901 -19.12882 -19.12781 -19.12548 -19.12337 -19.12103 -19.11447 -19.11223 -19.11198 -1.02803 -1.02205 -1.01671 -1.01375 -1.00965 -1.00536 -0.99955 -0.99385 -0.98970 -0.54748 -0.53912 -0.53754 -0.53169 -0.53014 -0.52700 -0.52541 -0.52204 -0.51908 -0.44663 -0.43003 -0.42049 -0.40493 -0.40168 -0.39032 -0.38523 -0.38187 -0.36631 -0.33085 -0.32880 -0.32763 -0.32537 -0.32430 -0.31932 -0.31860 -0.31442 -0.31247 0.00464 0.03199 0.04672 0.05652 0.07083 0.07373 0.09339 0.10300 0.10797 0.11353 0.12047 0.12853 0.13585 0.14284 0.15241 0.15795 0.15948 0.16205 0.16881 0.17189 0.18809 0.19205 0.19712 0.20807 0.20996 0.21319 0.21906 0.22064 0.23088 0.23779 0.24488 0.25230 0.25447 0.26132 0.26775 0.27061 0.27342 0.27931 0.28291 0.29149 0.29529 0.29601 0.30156 0.31088 0.31471 0.32203 0.36503 0.38552 0.40963 0.41873 0.45014 0.45486 0.45899 0.49541 0.51265 0.51712 0.52628 0.53886 0.55114 0.55515 0.56437 0.57503 0.58513 0.58870 0.60568 0.61480 0.62698 0.63542 0.64964 0.66605 0.68315 0.68563 0.91669 0.93192 0.94546 0.96334 0.96900 0.97365 0.98694 1.00170 1.01850 1.02371 1.03230 1.04243 1.04608 1.05356 1.06092 1.06620 1.07501 1.07676 1.08149 1.08745 1.08951 1.09618 1.11289 1.13198 1.13541 1.14273 1.15295 1.23040 1.24677 1.24934 1.26032 1.26848 1.28647 1.29540 1.31929 1.32048 1.33070 1.33936 1.34103 1.36619 1.36959 1.37911 1.38798 1.39690 1.40776 1.42816 1.44149 1.45666 1.48016 1.48973 1.51399 1.54120 1.55322 1.56115 1.58924 1.59731 1.60068 1.61783 1.62547 1.64421 1.66455 1.66770 1.69282 1.71482 1.73723 1.74605 1.75817 1.77050 1.79966 1.80710 1.82431 1.85800 2.02088 2.02667 2.03276 2.05190 2.05667 2.06917 2.15861 2.20782 2.24362 2.29497 2.33152 2.33668 2.34514 2.37281 2.38488 2.39472 2.43261 2.47532 2.51945 2.54261 2.57944 2.58272 2.59626 2.61547 2.68242 2.69913 2.70484 2.71948 2.73821 2.74222 2.75851 2.77911 2.79898 2.80949 2.85705 2.86555 3.06600 3.06956 3.07821 3.09122 3.09588 3.10516 3.11726 3.12183 3.12921 3.13667 3.14103 3.14464 3.15049 3.16362 3.17235 3.17857 3.18587 3.20791 3.30634 3.31276 3.31398 3.31579 3.32049 3.32890 3.33274 3.36113 3.38417 3.68292 3.69488 3.70471 3.70792 3.71640 3.72972 3.73358 3.75353 3.77495 3.89997 3.90032 3.91356 3.92159 3.92253 3.92501 3.94534 3.95577 3.96016 4.98131 4.99793 5.00395 5.00735 5.01903 5.02919 5.03745 5.05895 5.07040 5.37490 5.38718 5.39961 5.40732 5.42838 5.44968 5.46078 5.50390 5.51403 5.64082 5.65300 5.65681 5.66527 5.67133 5.67882 5.68240 5.75899 5.79858 49.87622 49.88184 49.89272 49.90900 49.92346 49.92816 49.93412 49.94214 49.98010 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 -0.785446 0.398797 0.378834 0.383013 0.442327 0.389736 -0.760424 0.315458 -0.739030 0.400725 0.433814 0.360164 -0.753175 0.317032 -0.766607 0.390780 -0.751083 0.354142 -0.776127 0.416850 0.358422 -0.783285 0.434335 0.341197 -0.694523 0.308192 0.385884 -0.00000 -1.1888 -2.7465 -1.3845 3.2975 -46.1109 -57.3494 -66.9577 5.8208 3.6365 5.2719 10.6951 -0.5434 -10.1517 5.8208 3.6365 5.2719 -64.8889 -42.3073 29.6940 -3.9975 -51.0366 -74.1757 6.0535 30.6633 -13.8631 14.8592 -1515.3142 -771.7610 -492.6579 -52.2243 35.2270 100.6232 33.9507 26.5405 35.7466 -372.5210 -373.7380 -220.0387 -28.6285 -4.8970 -7.2783 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Wavefunction 9Agua-solo CONF114 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3268146 RMSD=1.565e-09 Dipole=-1.1265902,-0.4482172,0.4614708 Quadrupole=0.1409796,6.5526635,-6.6936431,3.5186969,-3.1921296,-5.9267282 PG=C01 [X(H18O9)] 0 1.5949872317 0.1839918057 1.0637434524 0 0.6573546323 0.3303475752 1.3216728069 0 1.602878813 0.3407070963 0.0985482567 0 -1.2832977125 1.3326765085 1.0895744105 0 0.668309866 -3.2556228617 0.5860143213 0 0.4006148149 0.5395024014 -1.850284331 0 2.0561134891 -2.4872165106 1.33242942 0 2.0693255665 -2.6795145943 2.2780742982 0 -1.348924146 0.4165343233 -1.8587086522 0 -1.5617673435 -0.3237731068 -1.2534912073 0 1.8970817912 -1.5129971474 1.2675734399 0 -1.5142923201 1.2204856101 -1.3273297381 0 -0.1156558107 -3.6331292202 0.1199026473 0 -0.4377582504 -4.3374737977 0.6959497828 0 -1.1040877497 0.5565205843 1.6568049676 0 -1.4378902954 -0.2061694937 1.1420023523 0 1.3539981799 0.7371319193 -1.6791498107 0 1.8521253931 0.3979827229 -2.432300341 0 -1.4320681126 2.6662489946 -0.1685353628 0 -0.5316156351 3.0292415445 -0.3358049738 0 -2.0325192793 3.4205209993 -0.133489486 0 -1.8963968668 -1.5748946144 0.0201248895 0 -1.2880495992 -2.352719609 0.0615027881 0 -2.7923630221 -1.9300876225 0.0660114043 0 1.1770942209 3.3252498579 -0.72603537 0 1.6716290379 3.3395327255 0.1029420039 0 1.3573103593 2.4401367769 -1.1106786007 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:1.595,.184,1.0637;.6574,.3303,1.3217;1.6029,.3407,.0985;-1.2833,1.3327,1.0896;.6683,-3.2556,.586;.4006,.5395,-1.8503;2.0561,-2.4872,1.3324;2.0693,-2.6795,2.2781;-1.3489,.4165,-1.8587;-1.5618,-.3238,-1.2535;1.8971,-1.513,1.2676;-1.5143,1.2205,-1.3273;-.1157,-3.6331,.1199;-.4378,-4.3375,.6959;-1.1041,.5565,1.6568;-1.4379,-.2062,1.142;1.354,.7371,-1.6791;1.8521,.398,-2.4323;-1.4321,2.6662,-.1685;-.5316,3.0292,-.3358;-2.0325,3.4205,-.1335;-1.8964,-1.5749,.0201;-1.288,-2.3527,.0615;-2.7924,-1.9301,.066;1.1771,3.3253,-.726;1.6716,3.3395,.1029;1.3573,2.4401,-1.1107; 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 CONF114 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 45 592.8307440947 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) -0.0246310403 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983414 0.000000 0.977867 1.546013 0.000000 3.099140 2.196512 3.208762 0.000000 3.594149 3.660669 3.747617 5.011470 0.000000 3.169301 3.189196 2.298457 3.479577 4.517764 0.000000 2.724001 3.145681 3.118499 5.079589 1.753164 4.693759 0.000000 3.146310 3.459427 3.753618 5.361930 2.271082 5.494544 0.965089 0.000000 4.154686 3.761304 3.542562 3.088041 4.850839 1.753875 5.496309 6.195395 0.000000 3.948734 3.461769 3.504929 2.882937 4.117374 2.225388 4.945355 5.586261 0.979615 0.000000 1.735678 2.222109 2.211198 4.271341 2.238559 4.021592 0.989243 1.552914 4.902376 4.442258 0.000000 4.056990 3.539154 3.538911 2.430508 5.334809 2.098592 5.793891 6.407125 0.977777 1.546752 5.083594 0.000000 4.288070 4.213187 4.329572 5.192579 0.987104 4.643170 2.738598 3.215778 4.672861 3.863844 3.140577 5.254355 0.000000 4.971014 4.835221 5.138722 5.746345 1.551088 5.565166 3.169851 3.396677 5.473308 4.601468 3.708895 6.011946 0.965237 0.000000 2.788459 1.807248 3.130880 0.977898 4.338251 3.816293 4.399594 4.574762 3.526808 3.074770 3.666255 3.084506 4.570802 5.031741 0.000000 3.058872 2.170296 3.261004 1.547480 3.747582 3.590252 4.177021 4.439443 3.065932 2.401576 3.584077 2.852855 3.812748 4.273980 0.978847 0.000000 2.808470 3.107366 1.838289 3.869863 4.641468 0.988577 4.467549 5.276816 2.727785 3.131835 3.747159 2.929931 4.949309 5.882441 4.147698 4.079627 0.000000 3.512013 3.940097 2.543737 4.807092 4.884719 1.570240 4.747544 5.630790 3.252087 3.683095 4.164484 3.637340 5.160985 6.119973 5.048278 4.895390 0.964567 0.000000 4.104044 3.470280 3.832803 1.839399 6.328467 3.272622 6.401446 6.842722 2.815105 3.183423 5.532788 1.854669 6.441918 7.126578 2.808984 3.157266 3.710204 4.588637 0.000000 3.817934 3.383033 3.460195 2.339886 6.464448 3.059657 6.317488 6.796113 3.132646 3.625751 5.394564 2.284814 6.690880 7.439208 3.226851 3.670577 3.257895 4.123231 0.985169 0.000000 5.006725 4.347653 4.770243 2.533044 7.237614 4.143404 7.332612 7.736356 3.530952 3.936464 6.460986 2.556163 7.313860 7.963524 3.502804 3.890160 4.588915 5.432378 0.964726 1.564207 0.000000 4.046305 3.441747 3.990064 3.158098 3.118140 3.639419 4.263427 4.695261 2.792048 1.816420 3.993800 3.126626 2.723476 3.196281 2.801679 1.828181 4.335674 4.894696 4.270655 4.815328 4.999630 0.000000 3.968790 3.545628 3.951378 3.826107 2.217586 3.856354 3.580052 4.036329 3.370413 2.433260 3.507820 3.840291 1.737057 2.250504 3.323027 2.407822 4.422383 4.862727 5.026301 5.449363 5.824308 0.988337 0.000000 4.971282 4.311242 4.947294 3.737725 3.742152 4.468352 5.042017 5.393596 3.360758 2.415719 4.858869 3.674367 3.173014 3.425857 3.400606 2.442181 5.229910 5.764785 4.799138 5.465106 5.407973 0.964895 1.562561 0.000000 3.639429 3.665062 3.125496 3.649701 6.729652 3.102780 6.228541 6.773326 4.015513 4.592923 5.282186 3.469171 7.127822 7.959091 4.306690 4.774791 2.763707 3.454837 2.748239 1.777524 3.265242 5.832197 6.239911 6.633438 0.000000 3.299462 3.401360 2.999617 3.705740 6.688504 3.642903 5.967451 6.412355 4.638506 5.070954 4.995422 4.084866 7.198103 7.983583 4.226612 4.829157 3.170052 3.887512 3.187467 2.267833 3.712570 6.073653 6.415852 6.906337 0.965387 0.000000 3.142418 3.295069 2.435188 3.611148 5.982906 2.252708 5.543998 6.180732 3.460957 4.022513 4.644858 3.127393 6.369342 7.240316 4.155172 4.459894 1.795382 2.482321 2.952862 2.124974 3.661557 5.290161 5.598519 6.140297 0.981760 1.542914 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:-.2149,1.7404,-.7828;-.0711,.8793,-1.2355;.1744,1.6099,.1047;1.0918,-.9477,-1.6021;-3.3557,.3666,.2972;.9329,.1389,1.6997;-2.8954,1.9345,-.338;-3.3158,2.0784,-1.1947;.9395,-1.5915,1.4142;.0895,-1.786,.9677;-1.9266,1.878,-.5302;1.5968,-1.5771,.6905;-3.55,-.5199,.6855;-4.3503,-.8221,.2384;.1889,-.768,-1.9319;-.3974,-1.2644,-1.3254;1.0143,1.1236,1.6659;.8375,1.452,2.5554;2.702,-1.1462,-.7352;3.0306,-.2495,-.4936;3.4646,-1.6441,-1.0533;-1.4107,-2.0496,-.0219;-2.2155,-1.5342,.23;-1.7021,-2.9606,-.1486;3.2925,1.3961,.1253;3.0667,2.0164,-.5791;2.5195,1.4108,.7303; 0.9537995 0.5207029 0.4471556 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= 2.19D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 314 315 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.326814615390 -688.326814615 1 6.859607910842e+02 -2.813441306304e+03 8.463370700725e+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 7.7580 159.81 0.0122 0.000 44 46 0.11315 45 46 0.68086 -688.041712812 2 Singlet-A 7.8034 158.88 0.0344 0.000 44 46 0.67939 45 46 -0.11838 3 Singlet-A 7.9329 156.29 0.0686 0.000 42 46 0.21801 43 46 0.64246 4 Singlet-A 7.9441 156.07 0.0228 0.000 42 46 0.61158 42 47 0.16514 43 46 -0.24193 5 Singlet-A 8.0757 153.53 0.0829 0.000 39 46 0.12086 40 46 -0.27045 41 46 0.57702 41 47 0.15573 6 Singlet-A 8.0929 153.20 0.0771 0.000 40 46 0.58232 40 47 -0.22307 41 46 0.28234 7 Singlet-A 8.1325 152.46 0.0068 0.000 38 46 -0.30453 38 47 0.10355 39 46 0.57564 8 Singlet-A 8.1675 151.80 0.1590 0.000 37 47 -0.10545 38 46 0.59015 39 46 0.28456 41 47 -0.11191 9 Singlet-A 8.2472 150.33 0.1636 0.000 37 46 0.65325 39 47 -0.18735 10 Singlet-A 8.6512 143.31 0.0014 0.000 42 46 0.12071 45 47 0.67644 11 Singlet-A 8.7136 142.29 0.0017 0.000 42 46 0.13210 42 47 -0.17265 44 47 0.64577 12 Singlet-A 8.7861 141.11 0.0088 0.000 42 46 -0.16178 42 47 0.57222 43 47 0.16329 44 47 0.21541 45 47 0.10726 13 Singlet-A 8.8388 140.27 0.0174 0.000 42 47 -0.16469 43 47 0.65592 14 Singlet-A 8.9039 139.25 0.0248 0.000 41 46 -0.19674 41 47 0.53932 42 48 -0.14925 42 50 0.10392 43 47 0.14186 45 48 0.14879 15 Singlet-A 8.9634 138.32 0.0283 0.000 39 47 -0.14415 40 46 0.21981 40 47 0.57537 40 50 0.11011 45 48 0.12247 16 Singlet-A 8.9968 137.81 0.0307 0.000 37 46 0.17406 39 47 0.54696 44 48 0.11466 45 48 0.23493 17 Singlet-A 9.0021 137.73 0.0133 0.000 39 47 -0.18021 40 47 -0.14046 41 47 -0.19609 45 48 0.58896 18 Singlet-A 9.0366 137.20 0.0112 0.000 37 47 0.23712 38 47 -0.22193 39 46 0.10906 42 48 0.10545 44 48 0.54397 19 Singlet-A 9.0643 136.78 0.0008 0.000 37 47 0.43828 38 47 -0.17363 39 46 0.17684 39 48 -0.13931 42 48 0.12492 44 48 -0.35405 45 48 0.11991 20 Singlet-A 9.1176 135.98 0.0150 0.000 36 46 -0.27103 37 47 0.17843 38 46 0.12001 38 47 0.43707 39 47 -0.13415 43 48 0.29333 44 48 0.11774 PT2957S Sat Oct 1 16:56:46 2022 -19.12901 -19.12882 -19.12781 -19.12548 -19.12337 -19.12103 -19.11447 -19.11223 -19.11198 -1.02803 -1.02205 -1.01671 -1.01375 -1.00965 -1.00536 -0.99955 -0.99385 -0.98970 -0.54748 -0.53912 -0.53754 -0.53169 -0.53014 -0.52700 -0.52541 -0.52204 -0.51908 -0.44663 -0.43003 -0.42049 -0.40493 -0.40168 -0.39032 -0.38523 -0.38187 -0.36631 -0.33085 -0.32880 -0.32763 -0.32537 -0.32430 -0.31932 -0.31860 -0.31442 -0.31247 0.00464 0.03199 0.04672 0.05652 0.07083 0.07373 0.09339 0.10300 0.10797 0.11353 0.12047 0.12853 0.13585 0.14284 0.15241 0.15795 0.15948 0.16205 0.16881 0.17189 0.18809 0.19205 0.19712 0.20807 0.20996 0.21319 0.21906 0.22064 0.23088 0.23779 0.24488 0.25230 0.25447 0.26132 0.26775 0.27061 0.27342 0.27931 0.28291 0.29149 0.29529 0.29601 0.30156 0.31088 0.31471 0.32203 0.36503 0.38552 0.40963 0.41873 0.45014 0.45486 0.45899 0.49541 0.51265 0.51712 0.52628 0.53886 0.55114 0.55515 0.56437 0.57503 0.58513 0.58870 0.60568 0.61480 0.62698 0.63542 0.64964 0.66605 0.68315 0.68563 0.91669 0.93192 0.94546 0.96334 0.96900 0.97365 0.98694 1.00170 1.01850 1.02371 1.03230 1.04243 1.04608 1.05356 1.06092 1.06620 1.07501 1.07676 1.08149 1.08745 1.08951 1.09618 1.11289 1.13198 1.13541 1.14273 1.15295 1.23040 1.24677 1.24934 1.26032 1.26848 1.28647 1.29540 1.31929 1.32048 1.33070 1.33936 1.34103 1.36619 1.36959 1.37911 1.38798 1.39690 1.40776 1.42816 1.44149 1.45666 1.48016 1.48973 1.51399 1.54120 1.55322 1.56115 1.58924 1.59731 1.60068 1.61783 1.62547 1.64421 1.66455 1.66770 1.69282 1.71482 1.73723 1.74605 1.75817 1.77050 1.79966 1.80710 1.82431 1.85800 2.02088 2.02667 2.03276 2.05190 2.05667 2.06917 2.15861 2.20782 2.24362 2.29497 2.33152 2.33668 2.34514 2.37281 2.38488 2.39472 2.43261 2.47532 2.51945 2.54261 2.57944 2.58272 2.59626 2.61547 2.68242 2.69913 2.70484 2.71948 2.73821 2.74222 2.75851 2.77911 2.79898 2.80949 2.85705 2.86555 3.06600 3.06956 3.07821 3.09122 3.09588 3.10516 3.11726 3.12183 3.12921 3.13667 3.14103 3.14464 3.15049 3.16362 3.17235 3.17857 3.18587 3.20791 3.30634 3.31276 3.31398 3.31579 3.32049 3.32890 3.33274 3.36113 3.38417 3.68292 3.69488 3.70471 3.70792 3.71640 3.72972 3.73358 3.75353 3.77495 3.89997 3.90032 3.91356 3.92159 3.92253 3.92501 3.94534 3.95577 3.96016 4.98131 4.99793 5.00395 5.00735 5.01903 5.02919 5.03745 5.05895 5.07040 5.37490 5.38718 5.39961 5.40732 5.42838 5.44968 5.46078 5.50390 5.51403 5.64082 5.65300 5.65681 5.66527 5.67133 5.67882 5.68240 5.75899 5.79858 49.87622 49.88184 49.89272 49.90900 49.92346 49.92816 49.93412 49.94214 49.98010 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 -0.785446 0.398797 0.378834 0.383013 0.442327 0.389736 -0.760424 0.315458 -0.739030 0.400725 0.433814 0.360164 -0.753175 0.317032 -0.766607 0.390780 -0.751083 0.354142 -0.776127 0.416850 0.358422 -0.783285 0.434335 0.341197 -0.694523 0.308192 0.385884 -0.00000 -1.1888 -2.7465 -1.3845 3.2975 -46.1109 -57.3494 -66.9577 5.8208 3.6365 5.2719 10.6951 -0.5434 -10.1517 5.8208 3.6365 5.2719 -64.8889 -42.3073 29.6940 -3.9975 -51.0366 -74.1757 6.0535 30.6633 -13.8631 14.8592 -1515.3142 -771.7610 -492.6579 -52.2243 35.2270 100.6232 33.9507 26.5405 35.7466 -372.5210 -373.7380 -220.0387 -28.6285 -4.8970 -7.2783 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Electronic spectrum 9Agua-solo CONF114 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3268146 RMSD=1.565e-09 PG=C01 [X(H18O9)] 0 1.5949872317 0.1839918057 1.0637434524 0 0.6573546323 0.3303475752 1.3216728069 0 1.602878813 0.3407070963 0.0985482567 0 -1.2832977125 1.3326765085 1.0895744105 0 0.668309866 -3.2556228617 0.5860143213 0 0.4006148149 0.5395024014 -1.850284331 0 2.0561134891 -2.4872165106 1.33242942 0 2.0693255665 -2.6795145943 2.2780742982 0 -1.348924146 0.4165343233 -1.8587086522 0 -1.5617673435 -0.3237731068 -1.2534912073 0 1.8970817912 -1.5129971474 1.2675734399 0 -1.5142923201 1.2204856101 -1.3273297381 0 -0.1156558107 -3.6331292202 0.1199026473 0 -0.4377582504 -4.3374737977 0.6959497828 0 -1.1040877497 0.5565205843 1.6568049676 0 -1.4378902954 -0.2061694937 1.1420023523 0 1.3539981799 0.7371319193 -1.6791498107 0 1.8521253931 0.3979827229 -2.432300341 0 -1.4320681126 2.6662489946 -0.1685353628 0 -0.5316156351 3.0292415445 -0.3358049738 0 -2.0325192793 3.4205209993 -0.133489486 0 -1.8963968668 -1.5748946144 0.0201248895 0 -1.2880495992 -2.352719609 0.0615027881 0 -2.7923630221 -1.9300876225 0.0660114043 0 1.1770942209 3.3252498579 -0.72603537 0 1.6716290379 3.3395327255 0.1029420039 0 1.3573103593 2.4401367769 -1.1106786007 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:1.595,.184,1.0637;.6574,.3303,1.3217;1.6029,.3407,.0985;-1.2833,1.3327,1.0896;.6683,-3.2556,.586;.4006,.5395,-1.8503;2.0561,-2.4872,1.3324;2.0693,-2.6795,2.2781;-1.3489,.4165,-1.8587;-1.5618,-.3238,-1.2535;1.8971,-1.513,1.2676;-1.5143,1.2205,-1.3273;-.1157,-3.6331,.1199;-.4378,-4.3375,.6959;-1.1041,.5565,1.6568;-1.4379,-.2062,1.142;1.354,.7371,-1.6791;1.8521,.398,-2.4323;-1.4321,2.6662,-.1685;-.5316,3.0292,-.3358;-2.0325,3.4205,-.1335;-1.8964,-1.5749,.0201;-1.288,-2.3527,.0615;-2.7924,-1.9301,.066;1.1771,3.3253,-.726;1.6716,3.3395,.1029;1.3573,2.4401,-1.1107; 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 CONF114 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 45 592.8307440947 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) -0.0246310403 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.983414 0.000000 0.977867 1.546013 0.000000 3.099140 2.196512 3.208762 0.000000 3.594149 3.660669 3.747617 5.011470 0.000000 3.169301 3.189196 2.298457 3.479577 4.517764 0.000000 2.724001 3.145681 3.118499 5.079589 1.753164 4.693759 0.000000 3.146310 3.459427 3.753618 5.361930 2.271082 5.494544 0.965089 0.000000 4.154686 3.761304 3.542562 3.088041 4.850839 1.753875 5.496309 6.195395 0.000000 3.948734 3.461769 3.504929 2.882937 4.117374 2.225388 4.945355 5.586261 0.979615 0.000000 1.735678 2.222109 2.211198 4.271341 2.238559 4.021592 0.989243 1.552914 4.902376 4.442258 0.000000 4.056990 3.539154 3.538911 2.430508 5.334809 2.098592 5.793891 6.407125 0.977777 1.546752 5.083594 0.000000 4.288070 4.213187 4.329572 5.192579 0.987104 4.643170 2.738598 3.215778 4.672861 3.863844 3.140577 5.254355 0.000000 4.971014 4.835221 5.138722 5.746345 1.551088 5.565166 3.169851 3.396677 5.473308 4.601468 3.708895 6.011946 0.965237 0.000000 2.788459 1.807248 3.130880 0.977898 4.338251 3.816293 4.399594 4.574762 3.526808 3.074770 3.666255 3.084506 4.570802 5.031741 0.000000 3.058872 2.170296 3.261004 1.547480 3.747582 3.590252 4.177021 4.439443 3.065932 2.401576 3.584077 2.852855 3.812748 4.273980 0.978847 0.000000 2.808470 3.107366 1.838289 3.869863 4.641468 0.988577 4.467549 5.276816 2.727785 3.131835 3.747159 2.929931 4.949309 5.882441 4.147698 4.079627 0.000000 3.512013 3.940097 2.543737 4.807092 4.884719 1.570240 4.747544 5.630790 3.252087 3.683095 4.164484 3.637340 5.160985 6.119973 5.048278 4.895390 0.964567 0.000000 4.104044 3.470280 3.832803 1.839399 6.328467 3.272622 6.401446 6.842722 2.815105 3.183423 5.532788 1.854669 6.441918 7.126578 2.808984 3.157266 3.710204 4.588637 0.000000 3.817934 3.383033 3.460195 2.339886 6.464448 3.059657 6.317488 6.796113 3.132646 3.625751 5.394564 2.284814 6.690880 7.439208 3.226851 3.670577 3.257895 4.123231 0.985169 0.000000 5.006725 4.347653 4.770243 2.533044 7.237614 4.143404 7.332612 7.736356 3.530952 3.936464 6.460986 2.556163 7.313860 7.963524 3.502804 3.890160 4.588915 5.432378 0.964726 1.564207 0.000000 4.046305 3.441747 3.990064 3.158098 3.118140 3.639419 4.263427 4.695261 2.792048 1.816420 3.993800 3.126626 2.723476 3.196281 2.801679 1.828181 4.335674 4.894696 4.270655 4.815328 4.999630 0.000000 3.968790 3.545628 3.951378 3.826107 2.217586 3.856354 3.580052 4.036329 3.370413 2.433260 3.507820 3.840291 1.737057 2.250504 3.323027 2.407822 4.422383 4.862727 5.026301 5.449363 5.824308 0.988337 0.000000 4.971282 4.311242 4.947294 3.737725 3.742152 4.468352 5.042017 5.393596 3.360758 2.415719 4.858869 3.674367 3.173014 3.425857 3.400606 2.442181 5.229910 5.764785 4.799138 5.465106 5.407973 0.964895 1.562561 0.000000 3.639429 3.665062 3.125496 3.649701 6.729652 3.102780 6.228541 6.773326 4.015513 4.592923 5.282186 3.469171 7.127822 7.959091 4.306690 4.774791 2.763707 3.454837 2.748239 1.777524 3.265242 5.832197 6.239911 6.633438 0.000000 3.299462 3.401360 2.999617 3.705740 6.688504 3.642903 5.967451 6.412355 4.638506 5.070954 4.995422 4.084866 7.198103 7.983583 4.226612 4.829157 3.170052 3.887512 3.187467 2.267833 3.712570 6.073653 6.415852 6.906337 0.965387 0.000000 3.142418 3.295069 2.435188 3.611148 5.982906 2.252708 5.543998 6.180732 3.460957 4.022513 4.644858 3.127393 6.369342 7.240316 4.155172 4.459894 1.795382 2.482321 2.952862 2.124974 3.661557 5.290161 5.598519 6.140297 0.981760 1.542914 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:-.2149,1.7404,-.7828;-.0711,.8793,-1.2355;.1744,1.6099,.1047;1.0918,-.9477,-1.6021;-3.3557,.3666,.2972;.9329,.1389,1.6997;-2.8954,1.9345,-.338;-3.3158,2.0784,-1.1947;.9395,-1.5915,1.4142;.0895,-1.786,.9677;-1.9266,1.878,-.5302;1.5968,-1.5771,.6905;-3.55,-.5199,.6855;-4.3503,-.8221,.2384;.1889,-.768,-1.9319;-.3974,-1.2644,-1.3254;1.0143,1.1236,1.6659;.8375,1.452,2.5554;2.702,-1.1462,-.7352;3.0306,-.2495,-.4936;3.4646,-1.6441,-1.0533;-1.4107,-2.0496,-.0219;-2.2155,-1.5342,.23;-1.7021,-2.9606,-.1486;3.2925,1.3961,.1253;3.0667,2.0164,-.5791;2.5195,1.4108,.7303; 0.9537995 0.5207029 0.4471556 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= 1.34D-04 NBF= 513 NBsUse= 513 1.00D-06 EigRej= -1.00D+00 NBFU= 513 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 561 560 560 561 561 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.333897161254 -688.350668983386 -0.016771822131 -688.350738995589 -0.000070012203 -688.350751854340 -0.000012858751 -688.350759096310 -0.000007241971 -688.350759148804 -0.000000052493 -688.350759166144 -0.000000017340 -688.350759166428 -0.000000000284 -688.350759166 8 6.859002775317e+02 -2.813613926905e+03 8.465462596745e+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. PT867.500S Sat Oct 1 16:58:35 2022 -19.12873 -19.12855 -19.12753 -19.12533 -19.12316 -19.12084 -19.11444 -19.11217 -19.11180 -1.02713 -1.02116 -1.01586 -1.01281 -1.00860 -1.00436 -0.99851 -0.99286 -0.98866 -0.54644 -0.53813 -0.53654 -0.53061 -0.52905 -0.52590 -0.52441 -0.52104 -0.51805 -0.44669 -0.43004 -0.42053 -0.40504 -0.40176 -0.39053 -0.38550 -0.38194 -0.36657 -0.33117 -0.32905 -0.32791 -0.32565 -0.32450 -0.31959 -0.31888 -0.31461 -0.31276 0.00357 0.03056 0.04495 0.05451 0.06940 0.07223 0.09180 0.10159 0.10653 0.11281 0.11959 0.12704 0.13465 0.14157 0.15111 0.15618 0.15766 0.16043 0.16647 0.17035 0.18648 0.18895 0.19450 0.20492 0.20624 0.20963 0.21668 0.21753 0.22441 0.23283 0.24099 0.24897 0.25217 0.25671 0.26511 0.26783 0.27060 0.27617 0.27907 0.28696 0.29235 0.29285 0.29705 0.30511 0.30866 0.31363 0.34671 0.37045 0.37601 0.40848 0.42865 0.44334 0.44443 0.47179 0.48704 0.49438 0.50463 0.50933 0.51196 0.52670 0.52764 0.53225 0.54248 0.54856 0.56000 0.56251 0.56902 0.57815 0.58573 0.60953 0.61627 0.61748 0.62241 0.62532 0.64551 0.65447 0.66762 0.68183 0.69557 0.69971 0.70936 0.71340 0.73632 0.74185 0.75008 0.76549 0.77440 0.79218 0.79733 0.81143 0.82174 0.82778 0.83095 0.83719 0.84363 0.84824 0.86558 0.86928 0.87901 0.89242 0.90264 0.90623 0.91172 0.91918 0.92716 0.93529 0.93942 0.94405 0.95149 0.96059 0.97253 0.98014 0.98413 0.99529 1.00833 1.01114 1.02094 1.02466 1.03219 1.04095 1.04623 1.04783 1.05453 1.06257 1.06679 1.08050 1.08386 1.08736 1.09971 1.10925 1.11659 1.12157 1.13582 1.13999 1.14230 1.15707 1.16466 1.16591 1.18795 1.20534 1.20882 1.21018 1.22733 1.23551 1.24565 1.25739 1.25883 1.26992 1.29363 1.30699 1.31598 1.32206 1.34179 1.35710 1.35938 1.36675 1.37650 1.40084 1.40753 1.41458 1.42757 1.43738 1.45838 1.47521 1.49020 1.50040 1.50920 1.52865 1.53764 1.54831 1.55775 1.56953 1.57129 1.58262 1.58888 1.60989 1.62209 1.63852 1.65584 1.66758 1.68468 1.72517 1.74024 1.77228 1.79641 1.82768 1.82791 1.84264 1.89355 1.92466 1.94414 1.98196 2.00117 2.03843 2.05782 2.08011 2.10081 2.12636 2.21481 2.22949 2.24059 2.25944 2.27204 2.28389 2.33495 2.36969 2.37616 2.69075 2.70218 2.70861 2.72208 2.73240 2.74602 2.76185 2.77546 2.81182 2.81424 2.83292 2.85233 2.86567 2.88573 2.89381 2.90714 3.00915 3.04339 3.08722 3.11396 3.13922 3.14242 3.15355 3.17765 3.18911 3.20259 3.21351 3.22001 3.22549 3.26198 3.26331 3.29416 3.30942 3.31492 3.33697 3.34533 3.34711 3.36124 3.37881 3.39265 3.40890 3.41394 3.42257 3.42701 3.43270 3.43580 3.45191 3.46284 3.47647 3.47951 3.48957 3.49283 3.49578 3.50700 3.52911 3.53727 3.54382 3.54887 3.56884 3.59961 3.60295 3.61904 3.67159 3.81103 3.81521 3.83015 3.84424 3.86261 3.88987 3.89356 3.98094 3.99127 4.00854 4.01358 4.01824 4.03230 4.03972 4.04798 4.11546 4.13684 4.14293 4.16173 4.16789 4.18196 4.18556 4.19319 4.21476 4.22740 4.26072 4.26320 4.31291 4.32619 4.33512 4.34808 4.37437 4.38644 4.40057 4.41139 4.43933 4.63473 4.64247 4.64304 4.65031 4.65733 4.66550 4.68036 4.76136 4.81067 4.82284 4.83365 4.84355 4.85724 4.86561 4.88982 4.90978 4.91823 4.94831 5.02980 5.04042 5.04934 5.05476 5.05627 5.07967 5.14215 5.14731 5.15285 5.15961 5.17000 5.18688 5.20433 5.21217 5.22598 5.25662 5.26798 5.28063 5.28993 5.29229 5.29607 5.31070 5.32473 5.33112 5.33746 5.35077 5.35820 5.36658 5.38012 5.38270 5.38964 5.40026 5.41006 5.42037 5.43116 5.44439 5.44820 5.45263 5.46061 5.46730 5.48189 5.49222 5.53058 5.54001 5.55387 5.56480 5.57244 5.57879 5.58294 5.58587 5.59477 5.60513 5.60982 5.61806 5.64051 5.66103 5.68046 5.68783 5.70853 5.71651 5.72861 5.76142 5.77144 5.79232 5.79593 5.83308 5.85083 5.85582 5.88872 5.93923 5.96895 5.98577 6.92803 6.93813 6.95033 6.96304 6.98072 6.98666 6.99450 6.99985 7.01182 7.02450 7.02968 7.04719 7.05707 7.06995 7.09641 7.10914 7.12648 7.16499 14.36314 14.36970 14.37912 14.38154 14.38706 14.38968 14.39165 14.39763 14.39930 14.40137 14.40509 14.40593 14.41168 14.42387 14.43145 14.43494 14.43884 14.44454 14.44985 14.45490 14.46119 14.47709 14.47891 14.48575 14.49134 14.49994 14.52897 14.66276 14.66841 14.67452 14.68145 14.68819 14.68969 14.70239 14.70391 14.71225 15.06000 15.06139 15.06352 15.06461 15.06967 15.07446 15.08075 15.08273 15.09069 50.01278 50.01513 50.02120 50.02298 50.04426 50.04876 50.05343 50.09221 50.09442 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 -0.878404 0.449165 0.404701 0.398761 0.505750 0.449399 -0.828127 0.297438 -0.842167 0.444507 0.524529 0.397981 -0.802720 0.295270 -0.829109 0.427899 -0.745343 0.317175 -0.753286 0.462175 0.316076 -0.770864 0.488289 0.289654 -0.740918 0.287487 0.434684 -0.00000 -1.1029 -2.6358 -1.2419 3.1154 -45.6696 -56.8800 -65.9713 5.6519 3.3646 5.0973 10.5040 -0.7064 -9.7976 5.6519 3.3646 5.0973 -61.1603 -41.0887 28.9614 -4.2363 -49.5849 -71.4436 5.8428 29.8716 -13.1793 14.4897 -1503.1627 -768.6507 -484.6338 -49.8716 32.8018 97.4258 32.9221 26.2052 34.4798 -369.5359 -371.0543 -217.6245 -27.4902 -5.4378 -7.3626 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 01-Oct-2022 0 Single Point 9Agua-solo CONF114 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3507592 RMSD=8.063e-09 Dipole=-1.075945,-0.4235602,0.4065527 Quadrupole=0.0084555,6.5020657,-6.5105213,3.3732785,-3.1148846,-5.6591245 PG=C01 [X(H18O9)] 0 1.5949872317 0.1839918057 1.0637434524 0 0.6573546323 0.3303475752 1.3216728069 0 1.602878813 0.3407070963 0.0985482567 0 -1.2832977125 1.3326765085 1.0895744105 0 0.668309866 -3.2556228617 0.5860143213 0 0.4006148149 0.5395024014 -1.850284331 0 2.0561134891 -2.4872165106 1.33242942 0 2.0693255665 -2.6795145943 2.2780742982 0 -1.348924146 0.4165343233 -1.8587086522 0 -1.5617673435 -0.3237731068 -1.2534912073 0 1.8970817912 -1.5129971474 1.2675734399 0 -1.5142923201 1.2204856101 -1.3273297381 0 -0.1156558107 -3.6331292202 0.1199026473 0 -0.4377582504 -4.3374737977 0.6959497828 0 -1.1040877497 0.5565205843 1.6568049676 0 -1.4378902954 -0.2061694937 1.1420023523 0 1.3539981799 0.7371319193 -1.6791498107 0 1.8521253931 0.3979827229 -2.432300341 0 -1.4320681126 2.6662489946 -0.1685353628 0 -0.5316156351 3.0292415445 -0.3358049738 0 -2.0325192793 3.4205209993 -0.133489486 0 -1.8963968668 -1.5748946144 0.0201248895 0 -1.2880495992 -2.352719609 0.0615027881 0 -2.7923630221 -1.9300876225 0.0660114043 0 1.1770942209 3.3252498579 -0.72603537 0 1.6716290379 3.3395327255 0.1029420039 0 1.3573103593 2.4401367769 -1.1106786007