Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF157 water EM64L-G16RevC.01 30-Sep-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:.9775,-1.3713,-1.6374;1.319,-2.0919,-2.1761;.8832,-1.7316,-.7275;-2.119,.2019,-.5453;3.3139,.8847,-1.3742;-1.015,-2.2701,1.2636;1.6353,.3399,1.7646;2.0823,.5553,.9283;-1.2325,.3595,-2.0918;-.7518,1.1792,-1.8606;.8194,.8818,1.7396;-.5514,-.3301,-2.0121;2.4626,.8166,-.9315;2.0353,.0086,-1.2858;-2.5104,.2136,.3542;-2.3575,-.6855,.7109;-1.9906,-2.3228,1.3396;-2.2577,-2.8763,.5991;.2687,2.5556,-1.166;-.0701,2.4601,-.2588;1.1022,2.0501,-1.1523;.7012,-2.0347,.9805;1.2776,-2.7271,1.3202;1.0533,-1.1821,1.3484;-.6605,1.8095,1.4142;-1.3856,1.2132,1.0925;-1.054,2.3728,2.0876; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4211451/Gau-32494.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4211451/" 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 CONF157 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 R31 1 1 1 1 3 4 4 5 6 6 7 7 7 8 9 9 10 11 13 13 15 15 16 17 19 19 20 22 22 25 25 2 3 12 14 22 9 15 13 17 22 8 11 24 13 10 12 19 25 14 21 16 26 17 18 20 21 25 23 24 26 27 0.9623 0.9832 1.8874 1.774 1.7442 1.7895 0.9811 0.9619 0.98 1.7553 0.9725 0.9798 1.6818 1.9161 0.9781 0.9725 1.8489 1.7767 0.9803 1.8496 0.9793 1.6761 1.7918 0.9623 0.9732 0.9749 1.8896 0.9628 0.9931 0.9924 0.9621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 12 8 8 11 7 4 4 10 5 5 5 8 8 14 4 4 16 6 6 16 10 10 20 3 3 3 6 6 23 11 11 11 20 20 26 1 1 1 1 1 1 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 12 14 12 14 14 11 24 24 13 10 12 12 8 14 21 14 21 21 16 26 26 16 18 18 20 21 21 6 23 24 23 24 24 20 26 27 26 27 27 106.1207 126.1247 118.8021 107.9503 99.1353 95.3513 103.7823 98.434 101.8917 162.973 96.4824 102.3326 103.3382 129.1983 106.1191 123.285 98.7351 93.4887 100.7178 105.1114 98.2355 106.3985 97.3288 104.3305 101.4624 94.8739 95.2312 103.5152 106.4571 114.0831 100.1715 115.5907 113.7033 105.9273 94.6833 110.7453 121.21 98.5204 123.0854 106.257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 9 17 9 7 1 1 15 19 13 7 15 1 9 17 9 7 1 1 15 19 13 7 15 3 4 6 10 11 12 14 16 20 21 24 26 3 4 6 10 11 12 14 16 20 21 24 26 22 15 22 19 25 9 13 17 25 19 22 25 22 15 22 19 25 9 13 17 25 19 22 25 4 6 4 14 1 6 10 1 1 6 4 1 4 6 4 14 1 6 10 1 1 6 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.4636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.8654 173.3582 173.1401 171.2379 179.5964 172.217 177.3446 165.4786 167.5195 175.2581 174.1045 189.4544 170.8686 181.1238 187.8085 182.931 166.2626 168.8031 178.818 180.8178 179.4221 174.0761 175.2619 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2 2 3 3 14 14 2 2 2 3 3 3 12 12 12 2 2 2 12 12 12 14 14 14 8 8 8 11 11 11 8 8 8 24 24 24 10 10 12 12 4 4 12 12 5 5 8 8 14 14 4 4 26 26 4 4 4 16 16 16 16 16 16 18 18 18 11 24 7 7 7 10 10 10 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 7 7 8 8 8 19 19 19 19 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 19 19 19 19 19 19 19 19 19 19 17 17 17 17 25 25 25 25 25 25 22 22 22 22 22 22 8 8 13 13 13 25 25 25 25 25 25 4 10 4 10 4 10 5 8 21 5 8 21 5 8 21 6 23 24 6 23 24 6 23 24 3 6 23 3 6 23 20 26 27 20 26 27 16 26 16 26 20 21 20 21 10 20 10 20 10 20 6 18 6 18 11 20 27 11 20 27 3 23 24 3 23 24 13 13 5 14 21 11 26 27 11 26 27 128.6255 -133.7069 -1.1109 96.5567 -101.0733 -3.4057 9.1416 -126.2214 140.0689 123.0264 -12.3365 -106.0462 -128.5736 96.0635 2.3537 -104.723 26.587 138.1422 35.4918 166.8018 -81.6429 131.8848 -96.8052 14.75 -18.4729 -129.3774 99.3846 86.8935 -24.011 -155.249 -1.2171 98.5521 -134.6089 -101.3899 -1.6207 125.2184 -128.1293 -19.9961 -23.6366 84.4966 7.6466 111.3437 -95.2908 8.4063 117.579 -147.4904 -98.83 -3.8995 0.0783 95.0088 59.1926 -46.8823 -43.5494 -149.6243 -77.4924 18.9724 146.514 30.1983 126.6631 -105.7953 -59.1353 173.0238 48.8005 43.5123 -84.3286 151.4481 -55.0884 49.44 -160.5392 -41.3454 60.067 98.1131 -12.9528 -128.89 3.0978 -107.9681 136.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 468 315 614.9270956068 27 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 306 RedAO= T EigKep= 2.46D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Berny optimization. local minimum Step number 29 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00180 0.00265 0.00329 0.00353 0.00435 0.00461 0.00481 0.00757 0.00904 0.00963 0.01012 0.01059 0.01441 0.01481 0.02026 0.02089 0.02360 0.02792 0.03184 0.03397 0.03650 0.03656 0.03906 0.04021 0.04098 0.04183 0.04333 0.04548 0.04687 0.04746 0.04806 0.04919 0.05158 0.05201 0.05264 0.05460 0.05747 0.05818 0.05892 0.05975 0.06170 0.06199 0.06351 0.06428 0.06645 0.06865 0.06923 0.07098 0.07277 0.07519 0.07622 0.08250 0.08766 0.09306 0.09965 0.11443 0.38203 0.39698 0.42374 0.45585 0.47144 0.47487 0.48010 0.49027 0.49811 0.50232 0.50794 0.52018 0.52626 0.54907 0.54991 0.55051 0.55080 0.57496 -8.03483144e-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 R31 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 A60 A61 A62 A63 A64 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1.82340 1.85934 3.50044 3.41088 3.37220 3.43191 1.85714 1.82310 1.85782 3.35199 1.84801 1.85233 3.26561 3.49669 1.85293 1.84723 3.51068 3.41814 1.85579 3.48796 1.85496 3.27559 3.40579 1.82352 1.84711 1.84648 3.50809 1.82448 1.87432 1.87143 1.82294 1.85975 2.15922 2.12844 1.91268 1.77317 1.58801 1.82294 1.73119 1.84459 2.92169 1.69197 1.82153 1.81217 2.18461 1.86173 2.24638 1.73741 1.49416 1.86181 1.83616 1.70458 1.84812 1.74683 1.83625 1.91545 1.66365 1.62408 1.82199 1.88965 2.04120 1.72006 2.01956 1.91367 1.85246 1.50999 1.90552 2.16300 1.77021 2.20115 1.86300 2.97629 3.17367 3.03468 3.03217 3.02210 3.11907 2.96121 3.11434 2.93774 2.93362 3.04436 2.97254 3.33761 2.98628 3.09035 3.27978 3.18277 2.98599 2.90804 3.07864 3.20772 3.20785 3.03810 3.06530 2.17451 -2.37584 -0.07153 1.66130 -1.84661 -0.11378 -0.09361 -2.37663 2.41161 1.97073 -0.31229 -1.80724 -2.40183 1.59833 0.10339 -1.77520 0.60686 2.55140 0.64598 3.02805 -1.31061 2.25444 -1.64667 0.29786 -0.29415 -2.23045 1.80789 1.57208 -0.36421 -2.60907 -0.06447 1.68557 -2.36352 -1.85089 -0.10085 2.13325 -2.18760 -0.31151 -0.34728 1.52881 0.16507 1.98855 -1.67084 0.15265 2.21910 -2.41118 -1.73200 -0.07909 -0.01432 1.63859 0.82756 -1.09568 -0.95119 -2.87442 -1.23695 0.29799 2.62532 0.63193 2.16687 -1.78899 -0.94203 2.99013 0.89555 1.02913 -1.32189 2.86671 -1.19804 0.70327 -2.59941 -0.53442 1.31901 1.65505 -0.24178 -2.33977 0.03617 -1.86066 2.32453 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 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 -0.00001 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 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00001 0.00000 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-0.00015 0.00280 0.00090 -0.00091 -0.00180 -0.00077 -0.00006 0.00078 -0.00100 -0.00021 -0.00032 0.00004 0.00057 -0.00117 -0.00033 -0.00109 0.00129 0.00100 -0.00055 -0.00074 0.00217 -0.00019 -0.00051 0.00132 0.00093 -0.00216 -0.00049 -0.00211 -0.00217 -0.00047 0.00099 0.00219 0.00091 -0.00051 -0.00179 0.00099 -0.00029 0.01091 0.00234 -0.00063 0.00866 0.00008 -0.00289 0.01014 0.00157 -0.00140 -0.00202 -0.00131 0.00011 0.00107 0.00178 0.00320 0.00035 0.00106 0.00248 -0.00165 0.00275 0.00165 -0.00281 0.00160 0.00050 -0.00170 -0.00288 -0.00240 0.00164 0.00045 0.00094 -0.00132 -0.00046 -0.00150 -0.00063 -0.00054 -0.00105 0.00042 -0.00009 -0.00412 -0.00470 -0.00029 -0.00088 0.00262 0.00204 0.00117 -0.00102 0.00180 -0.00039 -0.00176 0.00079 -0.00098 -0.00217 0.00038 -0.00139 -0.00073 -0.00229 -0.00199 0.00412 0.00256 0.00286 0.00840 0.00773 -0.01444 -0.00851 -0.00694 -0.00019 -0.00141 0.00034 0.00232 0.00111 0.00286 -0.00003 -0.00001 0.00010 0.00010 -0.00057 0.00069 -0.00005 -0.00001 0.00021 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0.00003 -0.00032 0.00000 0.00000 0.00037 -0.00019 0.00035 -0.00003 0.00036 0.00016 -0.00021 -0.00012 0.00028 -0.00035 0.00010 -0.00036 -0.00007 0.00025 0.00007 -0.00024 0.00052 -0.00018 0.00013 -0.00012 -0.00006 0.00022 0.00028 -0.00004 0.00002 -0.00091 -0.00010 0.00052 -0.00079 0.00002 0.00064 -0.00116 -0.00035 0.00027 0.00024 0.00050 0.00021 -0.00004 0.00022 -0.00006 0.00026 0.00052 0.00024 -0.00000 -0.00022 -0.00049 0.00019 -0.00003 -0.00029 0.00005 -0.00003 0.00012 -0.00026 -0.00033 -0.00018 0.00005 0.00017 0.00007 0.00018 -0.00028 -0.00026 -0.00011 -0.00008 0.00068 0.00049 0.00022 0.00003 -0.00035 -0.00054 -0.00049 -0.00040 -0.00047 -0.00038 0.00029 -0.00008 0.00001 0.00024 -0.00012 -0.00003 0.00028 0.00008 -0.00001 -0.00004 -0.00023 -0.00033 -0.00035 -0.00011 0.00070 0.00001 0.00012 -0.00001 -0.00000 -0.00012 -0.00011 -0.00011 -0.00022 1.82340 1.85935 3.50033 3.41060 3.37221 3.43178 1.85716 1.82309 1.85781 3.35213 1.84800 1.85231 3.26576 3.49695 1.85291 1.84724 3.51092 3.41802 1.85580 3.48796 1.85495 3.27571 3.40596 1.82352 1.84707 1.84646 3.50852 1.82448 1.87431 1.87140 1.82294 1.85970 2.15933 2.12834 1.91229 1.77337 1.58826 1.82303 1.73141 1.84473 2.92185 1.69204 1.82136 1.81217 2.18415 1.86172 2.24737 1.73694 1.49361 1.86198 1.83616 1.70446 1.84822 1.74674 1.83622 1.91523 1.66349 1.62419 1.82201 1.88995 2.04095 1.71974 2.01970 1.91372 1.85247 1.50966 1.90557 2.16320 1.77021 2.20118 1.86301 2.97646 3.17370 3.03435 3.03217 3.02210 3.11944 2.96102 3.11469 2.93771 2.93398 3.04453 2.97233 3.33749 2.98656 3.09000 3.27989 3.18241 2.98591 2.90829 3.07871 3.20748 3.20838 3.03792 3.06542 2.17439 -2.37590 -0.07130 1.66158 -1.84665 -0.11376 -0.09452 -2.37672 2.41212 1.96994 -0.31227 -1.80660 -2.40299 1.59799 0.10365 -1.77497 0.60736 2.55161 0.64594 3.02827 -1.31067 2.25470 -1.64616 0.29810 -0.29416 -2.23067 1.80740 1.57227 -0.36424 -2.60936 -0.06442 1.68554 -2.36340 -1.85115 -0.10118 2.13306 -2.18755 -0.31134 -0.34721 1.52900 0.16478 1.98829 -1.67095 0.15256 2.21977 -2.41070 -1.73178 -0.07907 -0.01467 1.63805 0.82707 -1.09608 -0.95166 -2.87480 -1.23666 0.29791 2.62533 0.63218 2.16674 -1.78902 -0.94176 2.99022 0.89554 1.02909 -1.32213 2.86638 -1.19839 0.70316 -2.59871 -0.53441 1.31914 1.65504 -0.24178 -2.33989 0.03606 -1.86077 2.32430 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.001020 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.869145e-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 R31 1 1 1 1 3 4 4 5 6 6 7 7 7 8 9 9 10 11 13 13 15 15 16 17 19 19 20 22 22 25 25 2 3 12 14 22 9 15 13 17 22 8 11 24 13 10 12 19 25 14 21 16 26 17 18 20 21 25 23 24 26 27 0.9649 0.9839 1.8524 1.805 1.7845 1.8161 0.9828 0.9647 0.9831 1.7738 0.9779 0.9802 1.7281 1.8504 0.9805 0.9775 1.8578 1.8088 0.982 1.8457 0.9816 1.7334 1.8023 0.965 0.9774 0.9771 1.8564 0.9655 0.9918 0.9903 0.9647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 12 8 8 11 7 4 4 10 5 5 5 8 8 14 4 4 16 6 6 16 10 10 20 3 3 3 6 6 23 11 11 11 20 20 26 1 1 1 1 1 1 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 12 14 12 14 14 11 24 24 13 10 12 12 8 14 21 14 21 21 16 26 26 16 18 18 20 21 21 6 23 24 23 24 24 20 26 27 26 27 27 106.556 123.7143 121.9506 109.5886 101.5953 90.9865 104.4468 99.1901 105.6872 167.4003 96.9425 104.366 103.8297 125.1687 106.6691 128.708 99.5464 85.6088 106.6736 105.2041 97.6651 105.8897 100.0863 105.2093 109.7474 95.3201 93.0527 104.3921 108.2689 116.952 98.5523 115.7124 109.6453 106.1381 86.516 109.1782 123.9308 101.4256 126.1168 106.7419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 1 9 17 9 7 1 1 15 19 13 7 15 1 9 17 9 7 1 1 15 19 13 7 3 4 6 10 11 12 14 16 20 21 24 26 3 4 6 10 11 12 14 16 20 21 24 22 15 22 19 25 9 13 17 25 19 22 25 22 15 22 19 25 9 13 17 25 19 22 4 6 4 14 1 6 10 1 1 6 4 1 4 6 4 14 1 6 10 1 1 6 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.5288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.8379 173.8741 173.7303 173.1535 178.7094 169.6651 178.4383 168.3201 168.084 174.4291 170.3139 191.231 171.1011 177.0639 187.9177 182.3594 171.0846 166.6185 176.3934 183.7891 183.7964 174.0705 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2 2 3 3 14 14 2 2 2 3 3 3 12 12 12 2 2 2 12 12 12 14 14 14 8 8 8 11 11 11 8 8 8 24 24 24 10 10 12 12 4 4 12 12 5 5 8 8 14 14 4 4 26 26 4 4 4 16 16 16 16 16 16 18 18 18 11 24 7 7 7 10 10 10 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 7 7 8 8 8 19 19 19 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 19 19 19 19 19 19 19 19 19 19 17 17 17 17 25 25 25 25 25 25 22 22 22 22 22 22 8 8 13 13 13 25 25 25 25 25 4 10 4 10 4 10 5 8 21 5 8 21 5 8 21 6 23 24 6 23 24 6 23 24 3 6 23 3 6 23 20 26 27 20 26 27 16 26 16 26 20 21 20 21 10 20 10 20 10 20 6 18 6 18 11 20 27 11 20 27 3 23 24 3 23 24 13 13 5 14 21 11 26 27 11 26 124.5905 -136.1258 -4.0981 95.1856 -105.803 -6.5192 -5.3632 -136.1707 138.175 112.9145 -17.893 -103.5473 -137.6147 91.5778 5.9235 -101.7116 34.7707 146.1844 37.0119 173.4942 -75.0921 129.1701 -94.3475 17.0661 -16.8537 -127.7952 103.5843 90.0736 -20.8679 -149.4884 -3.6939 96.576 -135.4196 -106.0482 -5.7782 122.2261 -125.3405 -17.8482 -19.8977 87.5946 9.4575 113.9356 -95.7321 8.746 127.1448 -138.1507 -99.2363 -4.5318 -0.8203 93.8841 47.4154 -62.7781 -54.4989 -164.6924 -70.8718 17.0735 150.4195 36.2071 124.1524 -102.5016 -53.9746 171.322 51.3111 58.9645 -75.7389 164.2502 -68.6425 40.2943 -148.9353 -30.6202 75.5738 94.8276 -13.8527 -134.0591 2.0722 -106.6081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264114658 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:.9775,-1.3713,-1.6374;1.319,-2.0919,-2.1761;.8832,-1.7316,-.7275;-2.119,.2019,-.5453;3.3139,.8847,-1.3742;-1.015,-2.2701,1.2636;1.6353,.3399,1.7646;2.0823,.5553,.9283;-1.2325,.3595,-2.0919;-.7518,1.1793,-1.8606;.8194,.8818,1.7396;-.5514,-.3301,-2.0121;2.4626,.8166,-.9315;2.0353,.0086,-1.2858;-2.5104,.2136,.3542;-2.3575,-.6855,.7109;-1.9906,-2.3228,1.3396;-2.2577,-2.8763,.5991;.2687,2.5556,-1.166;-.0701,2.4601,-.2588;1.1022,2.0501,-1.1523;.7012,-2.0347,.9804;1.2776,-2.7271,1.3202;1.0533,-1.1821,1.3484;-.6605,1.8095,1.4142;-1.3856,1.2132,1.0925;-1.054,2.3728,2.0876; 0.000000 0.962321 0.000000 0.983158 1.555012 0.000000 3.640837 4.443065 3.575554 0.000000 3.258475 3.671874 3.629224 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0.5769564 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= 2.76D-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 9.98187910e-02 -3.95679751e+00 -3.51147748e-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 -0.001691650 0.002445246 -0.001241193 0.000849367 -0.001845799 -0.001881593 -0.000213183 -0.001064288 0.002153730 0.000538188 -0.000107929 -0.002061070 0.002714776 0.000326757 -0.001089134 0.003267226 0.000411555 -0.000160026 0.001034600 -0.000697162 0.002247242 0.001762146 0.001006092 -0.003241022 -0.002921563 0.000055241 -0.001315476 0.001151186 0.002545503 0.000348266 -0.002077532 0.001794288 -0.000069114 0.003097237 -0.002739704 -0.000035955 -0.001142560 0.002477344 0.002505081 -0.001083665 -0.002380365 -0.001075214 -0.002429203 0.001496894 0.000827705 -0.000013675 -0.002103507 0.000957432 -0.002227331 0.001035975 0.001882053 -0.001601241 -0.002417056 -0.001811625 -0.001333375 0.001646417 -0.002610395 -0.001339179 -0.000378849 0.003726358 0.002886511 -0.001377945 0.000027089 -0.001462464 -0.000507263 -0.000360181 0.001412815 -0.002187017 0.000833059 0.000417850 0.000331762 0.000511220 0.002203007 0.000654849 -0.001017183 -0.000952781 -0.000132379 -0.000043230 -0.000845505 0.001711339 0.001993176 0.003726358 0.001692111 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.330479300576 -688.330494608126 -0.000015307550 -688.330494538433 0.000000069693 -688.330494823153 -0.000000284720 -688.330494827102 -0.000000003949 -688.330494827504 -0.000000000402 -688.330494827554 -0.000000000050 -688.330494828 7 6.859647746849e+02 -2.850476259049e+03 8.646459086807e+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) PT12491.500S Fri Sep 30 12:07:59 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 -0.758262 0.353834 0.410416 0.390030 0.355649 0.415204 -0.723977 0.353520 -0.754416 0.368584 0.390330 0.379156 -0.749076 0.396244 -0.812287 0.421482 -0.735644 0.311806 -0.730942 0.363678 0.371676 -0.762065 0.337647 0.425750 -0.785631 0.420637 0.346655 -0.00000 -19.13198 -19.13127 -19.13088 -19.12663 -19.12250 -19.11531 -19.11260 -19.11201 -19.11035 -1.03101 -1.02057 -1.01962 -1.01355 -1.01031 -1.00350 -0.99770 -0.99539 -0.98661 -0.55156 -0.54202 -0.53861 -0.53304 -0.53104 -0.52507 -0.52268 -0.52096 -0.51734 -0.44657 -0.42641 -0.42169 -0.40939 -0.39726 -0.39186 -0.38596 -0.38355 -0.36652 -0.33433 -0.33116 -0.32780 -0.32580 -0.32007 -0.31864 -0.31741 -0.31477 -0.31040 0.00428 0.04109 0.04373 0.05864 0.07150 0.08419 0.09579 0.10087 0.10715 0.11684 0.12599 0.12949 0.14018 0.14838 0.15040 0.15544 0.15905 0.16371 0.17159 0.17656 0.19459 0.19983 0.20466 0.20951 0.21569 0.22162 0.22518 0.23683 0.24060 0.24711 0.25099 0.25470 0.25954 0.26343 0.26609 0.26764 0.27487 0.27990 0.28376 0.28833 0.29440 0.29702 0.29791 0.30699 0.33620 0.35199 0.37602 0.42177 0.44678 0.45128 0.45986 0.47105 0.48293 0.50255 0.51773 0.53188 0.53723 0.54762 0.55090 0.55511 0.56862 0.57488 0.59802 0.60457 0.60798 0.61789 0.62597 0.63766 0.65280 0.67393 0.68026 0.68786 0.92911 0.93947 0.95951 0.96538 0.97461 0.97834 0.99935 1.01018 1.02316 1.02843 1.03410 1.04190 1.04984 1.05750 1.05966 1.06738 1.07324 1.07649 1.07953 1.08915 1.10535 1.10775 1.12096 1.12210 1.12776 1.13667 1.17206 1.21954 1.23720 1.24845 1.26783 1.27304 1.29169 1.30354 1.31437 1.31990 1.33415 1.33760 1.34323 1.36296 1.38092 1.40085 1.40256 1.40438 1.44692 1.44869 1.45497 1.46086 1.48344 1.48837 1.51813 1.52580 1.55522 1.56898 1.57636 1.58871 1.59843 1.62874 1.63756 1.64440 1.69001 1.69729 1.71037 1.71780 1.74017 1.74678 1.76236 1.77581 1.80158 1.80863 1.82475 1.85505 2.02257 2.04028 2.04803 2.05062 2.06409 2.15836 2.22838 2.24613 2.28424 2.32154 2.33846 2.34828 2.37388 2.37615 2.38196 2.39801 2.43623 2.46102 2.53279 2.54660 2.55663 2.58302 2.61074 2.67219 2.68133 2.69540 2.71012 2.72389 2.73692 2.75198 2.77372 2.78730 2.81988 2.82403 2.85236 2.87241 3.06991 3.07507 3.08440 3.09369 3.09578 3.10177 3.10566 3.11489 3.12300 3.13147 3.14155 3.15473 3.16215 3.16482 3.17933 3.18882 3.20725 3.21791 3.29271 3.30276 3.31292 3.32061 3.33167 3.34185 3.34787 3.35769 3.40387 3.67933 3.68972 3.71013 3.71147 3.71928 3.72948 3.75095 3.75519 3.78257 3.90327 3.90938 3.91275 3.92429 3.93057 3.93864 3.94237 3.95033 3.95974 5.00043 5.00595 5.01864 5.02230 5.02470 5.04424 5.05106 5.05965 5.08394 5.35259 5.38353 5.40228 5.42965 5.44452 5.46202 5.47305 5.51155 5.54379 5.64908 5.65623 5.66221 5.66704 5.67406 5.68310 5.74887 5.75690 5.79836 49.88098 49.90996 49.91430 49.91775 49.92331 49.92648 49.93981 49.95255 49.97725 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 -0.749421 0.360721 0.394610 0.383631 0.364023 0.416008 -0.748342 0.368250 -0.768959 0.367132 0.396172 0.389604 -0.749861 0.387668 -0.796553 0.417475 -0.749579 0.319425 -0.749594 0.380471 0.377201 -0.737922 0.337061 0.411413 -0.781651 0.406148 0.354869 -0.00000 -9.52663768e-02 -4.08853988e+00 4.84533998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2421 -10.3920 1.2316 10.4676 -63.6858 -45.3607 -70.6076 -1.9522 4.1347 16.7670 -3.8011 14.5240 -10.7229 -1.9522 4.1347 16.7670 12.0523 -71.6561 5.4405 -2.0937 -74.6959 -12.6637 -13.2265 -14.0029 22.1994 2.0106 -1169.7124 -702.1038 -777.8028 -69.6902 119.9112 9.7300 111.5378 -5.0049 117.1211 -337.8220 -303.7931 -180.3520 16.9725 -32.1729 5.6752 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.3304948 2.391E-9 1.116E-5 -1.1932489,7.5722782,-6.3790293,-4.2836061,-9.181101,10.4238445 C01 [X(H18O9)] 2.8973165 -2.9266972 -0.0027358 -0.000003996 -0.000023719 0.000002504 -0.000001394 0.000014388 -0.000005171 -0.000017227 0.000015336 -0.000005797 -0.000002279 0.000007793 0.000014745 0.000001794 -0.000024451 -0.000001647 -0.000020286 0.000000133 -0.000007877 -0.000012117 0.000025160 0.000006868 0.000011642 -0.000028607 -0.000017765 0.000003016 0.000008262 0.000006100 -0.000001015 -0.000007520 -0.000006785 0.000007856 -0.000009451 0.000004766 -0.000005190 0.000002115 0.000004693 -0.000006225 0.000027830 -0.000011002 0.000009127 -0.000017148 -0.000000189 -0.000010510 0.000004126 0.000001617 0.000007919 0.000015734 -0.000004441 -0.000005576 0.000003815 0.000009199 -0.000001479 0.000006057 -0.000000841 0.000007732 0.000008964 0.000012090 0.000007472 0.000004878 -0.000017670 0.000002697 -0.000010701 0.000011453 -0.000010129 -0.000008646 0.000004816 0.000004879 0.000003427 -0.000008268 -0.000000800 -0.000017618 -0.000008570 0.000000728 -0.000010342 0.000022351 0.000018325 0.000007284 -0.000001909 0.000015033 0.000002900 -0.000003270 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:1.0142,-1.4222,-1.6997;1.2746,-2.1341,-2.2967;.9329,-1.8226,-.8046;-2.1051,.1915,-.5707;3.3812,.8658,-1.3178;-1.0039,-2.288,1.2805;1.5626,.3752,1.6318;1.9878,.5939,.7788;-1.1154,.3911,-2.0803;-.6568,1.2156,-1.8132;.7464,.9179,1.6445;-.4229,-.2951,-2.0088;2.4744,.8107,-.9933;2.09,-.011,-1.3694;-2.5635,.1959,.2986;-2.3922,-.6903,.6845;-1.9737,-2.2717,1.4408;-2.3305,-2.9926,.9078;.3153,2.6046,-1.0536;-.0441,2.4847,-.1526;1.1472,2.092,-1.0534;.729,-2.114,.9441;1.3026,-2.7779,1.3469;1.047,-1.2358,1.278;-.772,1.8803,1.4446;-1.4936,1.2855,1.1187;-1.1565,2.4296,2.1381; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 9Agua-solo CONF157 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:1.0142,-1.4222,-1.6997;1.2746,-2.1341,-2.2967;.9329,-1.8226,-.8046;-2.1051,.1915,-.5707;3.3812,.8658,-1.3178;-1.0039,-2.288,1.2805;1.5626,.3752,1.6318;1.9878,.5939,.7788;-1.1154,.3911,-2.0803;-.6568,1.2156,-1.8132;.7464,.9179,1.6445;-.4229,-.2951,-2.0088;2.4744,.8107,-.9933;2.09,-.011,-1.3694;-2.5635,.1959,.2986;-2.3922,-.6903,.6845;-1.9737,-2.2717,1.4408;-2.3305,-2.9926,.9078;.3153,2.6046,-1.0536;-.0441,2.4847,-.1526;1.1472,2.092,-1.0534;.729,-2.114,.9441;1.3026,-2.778,1.3469;1.047,-1.2358,1.278;-.772,1.8803,1.4446;-1.4936,1.2855,1.1187;-1.1565,2.4296,2.1381; Optimization 9Agua-solo CONF157 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/CONF157/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 R31 1 1 1 1 3 4 4 5 6 6 7 7 7 8 9 9 10 11 13 13 15 15 16 17 19 19 20 22 22 25 25 2 3 12 14 22 9 15 13 17 22 8 11 24 13 10 12 19 25 14 21 16 26 17 18 20 21 25 23 24 26 27 0.9649 0.9839 1.8524 1.805 1.7845 1.8161 0.9828 0.9647 0.9831 1.7738 0.9779 0.9802 1.7281 1.8504 0.9805 0.9775 1.8578 1.8088 0.982 1.8457 0.9816 1.7334 1.8023 0.965 0.9774 0.9771 1.8564 0.9655 0.9918 0.9903 0.9647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 12 8 8 11 7 4 4 10 5 5 5 8 8 14 4 4 16 6 6 16 10 10 20 3 3 3 6 6 23 11 11 11 20 20 26 1 1 1 1 1 1 7 7 7 8 9 9 9 13 13 13 13 13 13 15 15 15 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 3 12 14 12 14 14 11 24 24 13 10 12 12 8 14 21 14 21 21 16 26 26 16 18 18 20 21 21 6 23 24 23 24 24 20 26 27 26 27 27 106.556 123.7143 121.9506 109.5886 101.5953 90.9865 104.4468 99.1901 105.6872 167.4003 96.9425 104.366 103.8297 125.1687 106.6691 128.708 99.5464 85.6088 106.6736 105.2041 97.6651 105.8897 100.0863 105.2093 109.7474 95.3201 93.0527 104.3921 108.2689 116.952 98.5523 115.7124 109.6453 106.1381 86.516 109.1782 123.9308 101.4256 126.1168 106.7419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 1 9 17 9 7 1 1 15 19 13 7 15 1 9 17 9 7 1 1 15 19 13 7 15 3 4 6 10 11 12 14 16 20 21 24 26 3 4 6 10 11 12 14 16 20 21 24 26 22 15 22 19 25 9 13 17 25 19 22 25 22 15 22 19 25 9 13 17 25 19 22 25 4 6 4 14 1 6 10 1 1 6 4 1 4 6 4 14 1 6 10 1 1 6 4 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.5288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.8379 173.8741 173.7303 173.1535 178.7094 169.6651 178.4383 168.3201 168.084 174.4291 170.3139 191.231 171.1011 177.0639 187.9177 182.3594 171.0846 166.6185 176.3934 183.7891 183.7964 174.0705 175.6286 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2 2 3 3 14 14 2 2 2 3 3 3 12 12 12 2 2 2 12 12 12 14 14 14 8 8 8 11 11 11 8 8 8 24 24 24 10 10 12 12 4 4 12 12 5 5 8 8 14 14 4 4 26 26 4 4 4 16 16 16 16 16 16 18 18 18 11 24 7 7 7 10 10 10 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 7 7 8 8 8 19 19 19 19 19 19 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 15 15 15 15 19 19 19 19 19 19 19 19 19 19 17 17 17 17 25 25 25 25 25 25 22 22 22 22 22 22 8 8 13 13 13 25 25 25 25 25 25 4 10 4 10 4 10 5 8 21 5 8 21 5 8 21 6 23 24 6 23 24 6 23 24 3 6 23 3 6 23 20 26 27 20 26 27 16 26 16 26 20 21 20 21 10 20 10 20 10 20 6 18 6 18 11 20 27 11 20 27 3 23 24 3 23 24 13 13 5 14 21 11 26 27 11 26 27 124.5905 -136.1258 -4.0981 95.1856 -105.803 -6.5192 -5.3632 -136.1707 138.175 112.9145 -17.893 -103.5473 -137.6147 91.5778 5.9235 -101.7116 34.7707 146.1844 37.0119 173.4942 -75.0921 129.1701 -94.3475 17.0661 -16.8537 -127.7952 103.5843 90.0736 -20.8679 -149.4884 -3.6939 96.576 -135.4196 -106.0482 -5.7782 122.2261 -125.3405 -17.8482 -19.8977 87.5946 9.4575 113.9356 -95.7321 8.746 127.1448 -138.1507 -99.2363 -4.5318 -0.8203 93.8841 47.4154 -62.7781 -54.4989 -164.6924 -70.8718 17.0735 150.4195 36.2071 124.1524 -102.5016 -53.9746 171.322 51.3111 58.9645 -75.7389 164.2502 -68.6425 40.2943 -148.9353 -30.6202 75.5738 94.8276 -13.8527 -134.0591 2.0722 -106.6081 133.1855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00054 0.00071 0.00084 0.00097 0.00131 0.00168 0.00201 0.00230 0.00264 0.00295 0.00338 0.00393 0.00442 0.00481 0.00507 0.00524 0.00583 0.00625 0.00640 0.00722 0.00728 0.00773 0.00835 0.00868 0.00906 0.00946 0.00969 0.00985 0.01045 0.01093 0.01103 0.01158 0.01212 0.01231 0.01251 0.01300 0.01380 0.01424 0.01449 0.01508 0.01571 0.01604 0.01636 0.01698 0.01799 0.01885 0.02068 0.03525 0.03819 0.04067 0.04295 0.04544 0.04891 0.05203 0.05444 0.06318 0.32517 0.33647 0.36389 0.41030 0.42386 0.42883 0.43589 0.44394 0.44876 0.45259 0.45802 0.47279 0.47702 0.52550 0.52724 0.52799 0.52805 0.52808 Angle between quadratic step and forces= 64.77 degrees. 1 2 3 0.00083393 0.00000227 0.00000000 0.00000405 0.00000149 0.00000149 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 R31 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 A60 A61 A62 A63 A64 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 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1.82340 1.85934 3.50044 3.41088 3.37220 3.43191 1.85714 1.82310 1.85782 3.35199 1.84801 1.85233 3.26561 3.49669 1.85293 1.84723 3.51068 3.41814 1.85579 3.48796 1.85496 3.27559 3.40579 1.82352 1.84711 1.84648 3.50809 1.82448 1.87432 1.87143 1.82294 1.85975 2.15922 2.12844 1.91268 1.77317 1.58801 1.82294 1.73119 1.84459 2.92169 1.69197 1.82153 1.81217 2.18461 1.86173 2.24638 1.73741 1.49416 1.86181 1.83616 1.70458 1.84812 1.74683 1.83625 1.91545 1.66365 1.62408 1.82199 1.88965 2.04120 1.72006 2.01956 1.91367 1.85246 1.50999 1.90552 2.16300 1.77021 2.20115 1.86300 2.97629 3.17367 3.03468 3.03217 3.02210 3.11907 2.96121 3.11434 2.93774 2.93362 3.04436 2.97254 3.33761 2.98628 3.09035 3.27978 3.18277 2.98599 2.90804 3.07864 3.20772 3.20785 3.03810 3.06530 2.17451 -2.37584 -0.07153 1.66130 -1.84661 -0.11378 -0.09361 -2.37663 2.41161 1.97073 -0.31229 -1.80724 -2.40183 1.59833 0.10339 -1.77520 0.60686 2.55140 0.64598 3.02805 -1.31061 2.25444 -1.64667 0.29786 -0.29415 -2.23045 1.80789 1.57208 -0.36421 -2.60907 -0.06447 1.68557 -2.36352 -1.85089 -0.10085 2.13325 -2.18760 -0.31151 -0.34728 1.52881 0.16507 1.98855 -1.67084 0.15265 2.21910 -2.41118 -1.73200 -0.07909 -0.01432 1.63859 0.82756 -1.09568 -0.95119 -2.87442 -1.23695 0.29799 2.62532 0.63193 2.16687 -1.78899 -0.94203 2.99013 0.89555 1.02913 -1.32189 2.86671 -1.19804 0.70327 -2.59941 -0.53442 1.31901 1.65505 -0.24178 -2.33977 0.03617 -1.86066 2.32453 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 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 -0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00013 -0.00084 -0.00009 0.00009 -0.00002 0.00000 -0.00007 0.00066 0.00007 -0.00003 0.00063 -0.00033 -0.00006 -0.00001 0.00094 -0.00037 0.00007 0.00017 -0.00003 0.00027 0.00046 0.00000 -0.00004 -0.00005 0.00060 0.00000 -0.00005 -0.00004 -0.00001 0.00015 0.00145 -0.00179 -0.00074 0.00043 0.00029 0.00012 -0.00040 0.00005 0.00143 0.00024 0.00046 0.00001 -0.00390 -0.00015 0.00420 -0.00165 -0.00019 0.00068 -0.00012 -0.00032 -0.00008 -0.00011 -0.00010 -0.00019 -0.00036 -0.00006 -0.00001 0.00020 -0.00159 -0.00068 0.00172 0.00016 -0.00014 0.00009 0.00008 0.00115 -0.00030 -0.00124 0.00004 0.00059 -0.00017 -0.00017 0.00026 -0.00005 0.00014 -0.00032 0.00016 0.00000 0.00007 0.00009 0.00011 -0.00005 0.00032 -0.00021 0.00044 -0.00012 -0.00029 0.00098 0.00046 -0.00065 0.00068 -0.00016 0.00020 0.00172 0.00203 0.00079 0.00110 0.00030 0.00061 -0.00486 0.00086 0.00122 -0.00505 0.00067 0.00103 -0.00578 -0.00006 0.00031 -0.00214 -0.00100 -0.00215 -0.00052 0.00061 -0.00054 -0.00015 0.00099 -0.00016 0.00044 0.00048 -0.00175 0.00045 0.00048 -0.00174 -0.00070 -0.00098 0.00026 -0.00032 -0.00060 0.00064 -0.00021 -0.00039 -0.00004 -0.00022 0.00019 0.00017 -0.00029 -0.00031 0.00379 0.00333 0.00082 0.00036 -0.00092 -0.00138 -0.00019 0.00001 0.00013 0.00033 0.00043 0.00048 -0.00116 0.00020 0.00026 -0.00139 0.00009 0.00051 -0.00056 -0.00021 0.00022 -0.00086 0.00255 0.00251 0.00079 -0.00311 -0.00240 -0.00051 -0.00058 0.00027 -0.00044 -0.00051 0.00034 -0.00002 -0.00000 -0.00013 -0.00084 -0.00009 0.00009 -0.00002 0.00000 -0.00007 0.00066 0.00007 -0.00003 0.00063 -0.00033 -0.00006 -0.00001 0.00094 -0.00037 0.00007 0.00017 -0.00003 0.00027 0.00046 0.00000 -0.00004 -0.00005 0.00060 0.00000 -0.00005 -0.00004 -0.00001 0.00015 0.00145 -0.00179 -0.00074 0.00043 0.00029 0.00012 -0.00039 0.00005 0.00143 0.00024 0.00046 0.00001 -0.00390 -0.00017 0.00420 -0.00165 -0.00019 0.00068 -0.00012 -0.00032 -0.00008 -0.00011 -0.00010 -0.00019 -0.00037 -0.00006 -0.00001 0.00020 -0.00159 -0.00068 0.00173 0.00016 -0.00014 0.00009 0.00008 0.00115 -0.00030 -0.00123 0.00004 0.00059 -0.00017 -0.00017 0.00026 -0.00005 0.00014 -0.00032 0.00016 0.00000 0.00007 0.00009 0.00011 -0.00005 0.00032 -0.00021 0.00044 -0.00012 -0.00029 0.00099 0.00046 -0.00065 0.00068 -0.00016 0.00020 0.00173 0.00203 0.00079 0.00110 0.00030 0.00061 -0.00486 0.00085 0.00122 -0.00505 0.00066 0.00103 -0.00577 -0.00006 0.00031 -0.00214 -0.00100 -0.00215 -0.00052 0.00061 -0.00054 -0.00015 0.00099 -0.00016 0.00044 0.00048 -0.00174 0.00045 0.00049 -0.00174 -0.00070 -0.00098 0.00026 -0.00032 -0.00060 0.00064 -0.00021 -0.00039 -0.00004 -0.00022 0.00019 0.00017 -0.00028 -0.00031 0.00379 0.00334 0.00082 0.00036 -0.00092 -0.00138 -0.00019 0.00001 0.00013 0.00033 0.00042 0.00048 -0.00116 0.00020 0.00026 -0.00139 0.00009 0.00051 -0.00056 -0.00021 0.00022 -0.00086 0.00255 0.00251 0.00079 -0.00311 -0.00240 -0.00051 -0.00058 0.00027 -0.00044 -0.00051 0.00034 1.82338 1.85934 3.50031 3.41004 3.37211 3.43200 1.85712 1.82310 1.85775 3.35265 1.84808 1.85230 3.26624 3.49636 1.85286 1.84721 3.51162 3.41777 1.85586 3.48813 1.85493 3.27586 3.40625 1.82352 1.84707 1.84642 3.50869 1.82448 1.87427 1.87138 1.82293 1.85991 2.16067 2.12665 1.91195 1.77360 1.58830 1.82306 1.73080 1.84464 2.92312 1.69221 1.82199 1.81218 2.18070 1.86156 2.25058 1.73576 1.49396 1.86248 1.83604 1.70425 1.84804 1.74673 1.83615 1.91526 1.66328 1.62401 1.82197 1.88985 2.03960 1.71939 2.02129 1.91383 1.85232 1.51008 1.90560 2.16415 1.76991 2.19992 1.86304 2.97687 3.17350 3.03450 3.03242 3.02205 3.11921 2.96089 3.11449 2.93774 2.93369 3.04445 2.97265 3.33756 2.98660 3.09014 3.28022 3.18265 2.98570 2.90903 3.07910 3.20707 3.20853 3.03795 3.06550 2.17624 -2.37381 -0.07073 1.66240 -1.84631 -0.11317 -0.09847 -2.37577 2.41283 1.96568 -0.31163 -1.80621 -2.40760 1.59828 0.10370 -1.77734 0.60586 2.54925 0.64546 3.02866 -1.31114 2.25430 -1.64569 0.29770 -0.29371 -2.22997 1.80614 1.57253 -0.36373 -2.61080 -0.06517 1.68459 -2.36326 -1.85121 -0.10145 2.13388 -2.18782 -0.31190 -0.34732 1.52859 0.16526 1.98872 -1.67113 0.15233 2.22289 -2.40785 -1.73118 -0.07873 -0.01524 1.63721 0.82736 -1.09567 -0.95106 -2.87409 -1.23652 0.29847 2.62416 0.63213 2.16712 -1.79038 -0.94194 2.99065 0.89498 1.02892 -1.32168 2.86585 -1.19548 0.70578 -2.59863 -0.53753 1.31661 1.65454 -0.24236 -2.33950 0.03573 -1.86117 2.32487 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.004642 0.000835 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.661465e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 315 A 306 A 306 468 315 45 45 611.5512599130 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) -0.0260705311 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.964900 0.000000 0.983921 1.562112 0.000000 3.688986 4.450834 3.652439 0.000000 3.314114 3.794085 3.672210 5.577834 0.000000 3.701875 4.244036 2.883622 3.284404 5.993861 0.000000 3.824902 4.670354 3.341057 4.282096 3.499724 3.715160 0.000000 3.339941 4.172411 3.075624 4.328311 2.531993 4.184160 0.977924 0.000000 2.822786 3.483626 3.274614 1.816089 4.585426 4.299392 4.577240 4.224289 0.000000 3.124573 3.896718 3.574160 2.165663 4.083273 4.686812 4.183240 3.754723 0.980527 0.000000 4.090400 5.012656 3.680102 3.683186 3.964859 3.670629 0.980211 1.547722 4.197372 3.743421 0.000000 1.852354 2.519201 2.370950 2.265973 4.036908 3.889551 4.200640 3.791071 0.977510 1.541162 4.023125 0.000000 2.759873 3.436573 3.057145 4.640391 0.964741 5.183650 2.812841 1.850366 3.774099 3.261907 3.155204 3.263176 0.000000 1.804959 2.456050 2.222588 4.275222 1.561617 4.666786 3.071566 2.234052 3.307775 3.040728 3.428093 2.608490 0.982041 0.000000 4.405838 5.186105 4.185200 0.982758 6.196870 3.092923 4.339842 4.593814 2.791797 3.022402 3.645341 3.185478 5.237085 4.947735 0.000000 4.221784 4.941411 3.815156 1.560560 6.305757 2.198931 4.203914 4.565327 3.231618 3.589167 3.654977 3.359741 5.362011 4.976929 0.981603 0.000000 4.417246 4.953753 3.700233 3.182896 6.791833 0.983117 4.421301 4.933939 4.497265 4.948129 4.196932 4.267522 5.933937 5.433415 2.782387 1.802269 0.000000 4.522408 4.899257 3.866616 3.517860 7.243214 1.547720 5.198314 5.614957 4.674888 5.283365 5.030158 4.407021 6.416090 5.797980 3.254555 2.313988 0.964965 0.000000 4.137786 4.992097 4.477026 3.451776 3.534577 5.579077 3.706440 3.193360 2.828534 1.857770 3.211084 3.141009 2.807717 3.176583 3.989756 4.605216 5.936394 6.494375 0.000000 4.333333 5.260219 4.464620 3.111450 3.963830 5.074816 3.196267 2.927681 3.040830 2.177945 2.511947 3.364001 3.138799 3.501982 3.433591 4.036675 5.374591 6.029389 0.977446 0.000000 3.575596 4.407010 3.928341 3.797618 2.562147 5.409100 3.214112 2.511504 3.011057 2.144621 2.969533 3.012666 1.845748 2.326227 4.380884 4.825793 5.916341 6.464819 0.977113 1.544323 0.000000 2.747631 3.286471 1.784493 3.954969 4.585767 1.773796 2.713594 2.990768 4.338665 4.539694 3.111758 3.654421 3.918365 3.409875 4.073429 3.440379 2.752502 3.183387 5.140758 4.790497 4.674956 0.000000 3.347058 3.700141 2.382924 4.909899 4.969677 2.358916 3.176612 3.487392 5.256908 5.456503 3.749277 4.516922 4.441612 3.956560 4.988955 4.295217 3.316545 3.665864 5.975743 5.635456 5.431583 0.965474 0.000000 2.983701 3.692866 2.166704 3.923063 4.074740 2.305012 1.728085 2.117171 4.312867 4.297388 2.205243 3.721385 3.374101 3.097905 4.005593 3.532407 3.197532 3.825040 4.552039 4.132796 4.064491 0.991849 1.564687 0.000000 4.897295 5.856727 4.655834 2.947983 5.090097 4.177932 2.783998 3.116771 3.841922 3.326887 1.808804 4.096378 4.198337 4.436951 2.712965 3.132220 4.322441 5.144195 2.819226 1.856399 3.157222 4.296239 5.100273 3.612006 0.000000 4.643725 5.569724 4.387161 2.103524 5.465947 3.610510 3.229908 3.565643 3.343121 3.049759 2.330108 3.664162 4.520033 4.551245 1.733370 2.213550 3.603920 4.364348 3.119501 2.270531 3.513143 4.065346 4.937888 3.582897 0.990316 0.000000 5.854669 6.812147 5.577300 3.639541 5.914402 4.797304 3.445408 3.886425 4.685269 4.163662 2.479979 5.015884 5.060631 5.366492 3.217565 3.656975 4.822487 5.682650 3.519115 2.547133 3.950562 5.062119 5.813103 4.362418 0.964659 1.568972 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:.4263,-1.9316,-1.4326;.3819,-2.6948,-2.0212;-.2703,-2.0628,-.7502;-.9569,1.4849,-1.2816;3.2321,-1.8276,.3281;-2.6804,-.8459,.2625;.5076,-.608,2.1551;1.2827,-.8366,1.6044;.4407,.7835,-2.205;1.1497,1.1031,-1.6078;.3458,.3404,1.9679;.3956,-.1757,-2.0217;2.49,-1.2156,.2543;1.8761,-1.5962,-.411;-1.6143,1.9001,-.6805;-2.2506,1.1853,-.4619;-3.3448,-.1587,.0328;-3.8083,-.5031,-.7404;2.3357,1.5427,-.247;1.6455,1.8042,.3937;2.5214,.607,-.0356;-1.3395,-1.9322,.6725;-1.5869,-2.756,1.1111;-.7122,-1.4706,1.2866;.11,2.0445,1.409;-.5884,2.063,.7071;-.0706,2.785,2.0003; 0.7981801 0.6602751 0.5769564 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= 2.76D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 314 314 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330494827567 -688.330494828 1 6.859647700425e+02 -2.850476259464e+03 8.646459137377e+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= 3.92D+01 1.23D+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= 1.21D+00 1.28D-01. 81 vectors produced by pass 2 Test12= 1.40D-14 1.19D-09 XBig12= 1.19D-02 1.23D-02. 81 vectors produced by pass 3 Test12= 1.40D-14 1.19D-09 XBig12= 3.17D-05 5.08D-04. 81 vectors produced by pass 4 Test12= 1.40D-14 1.19D-09 XBig12= 5.15D-08 2.02D-05. 49 vectors produced by pass 5 Test12= 1.40D-14 1.19D-09 XBig12= 6.49D-11 8.13D-07. 4 vectors produced by pass 6 Test12= 1.40D-14 1.19D-09 XBig12= 4.52D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 458 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.724 0.025 99.551 1.082 1.899 97.141 93.607 -0.338 93.376 1.057 2.536 89.731 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4337.900S Fri Sep 30 12:17:03 2022 -19.13198 -19.13127 -19.13088 -19.12663 -19.12250 -19.11531 -19.11260 -19.11201 -19.11035 -1.03101 -1.02057 -1.01962 -1.01355 -1.01031 -1.00350 -0.99770 -0.99539 -0.98661 -0.55156 -0.54202 -0.53861 -0.53304 -0.53104 -0.52507 -0.52268 -0.52096 -0.51734 -0.44657 -0.42641 -0.42169 -0.40939 -0.39726 -0.39186 -0.38596 -0.38355 -0.36652 -0.33433 -0.33116 -0.32780 -0.32580 -0.32007 -0.31864 -0.31741 -0.31477 -0.31040 0.00428 0.04109 0.04373 0.05864 0.07150 0.08419 0.09579 0.10087 0.10715 0.11684 0.12599 0.12949 0.14018 0.14838 0.15040 0.15544 0.15905 0.16371 0.17159 0.17656 0.19459 0.19983 0.20466 0.20951 0.21569 0.22162 0.22518 0.23683 0.24060 0.24711 0.25099 0.25470 0.25954 0.26343 0.26609 0.26764 0.27487 0.27990 0.28376 0.28833 0.29440 0.29702 0.29791 0.30699 0.33620 0.35199 0.37602 0.42177 0.44678 0.45128 0.45986 0.47105 0.48293 0.50255 0.51773 0.53188 0.53723 0.54762 0.55090 0.55511 0.56862 0.57488 0.59802 0.60457 0.60798 0.61789 0.62597 0.63766 0.65280 0.67393 0.68026 0.68786 0.92911 0.93947 0.95951 0.96538 0.97461 0.97834 0.99935 1.01018 1.02316 1.02843 1.03410 1.04190 1.04984 1.05750 1.05966 1.06738 1.07324 1.07649 1.07953 1.08915 1.10535 1.10775 1.12096 1.12210 1.12776 1.13667 1.17206 1.21954 1.23720 1.24845 1.26783 1.27304 1.29169 1.30354 1.31437 1.31990 1.33415 1.33760 1.34323 1.36296 1.38092 1.40085 1.40256 1.40438 1.44692 1.44869 1.45497 1.46086 1.48344 1.48837 1.51813 1.52580 1.55522 1.56898 1.57636 1.58871 1.59843 1.62874 1.63756 1.64440 1.69001 1.69729 1.71037 1.71780 1.74017 1.74678 1.76236 1.77581 1.80158 1.80863 1.82475 1.85505 2.02257 2.04028 2.04803 2.05062 2.06409 2.15836 2.22838 2.24613 2.28424 2.32154 2.33846 2.34828 2.37388 2.37615 2.38196 2.39801 2.43623 2.46102 2.53279 2.54660 2.55663 2.58302 2.61074 2.67219 2.68133 2.69540 2.71012 2.72389 2.73692 2.75198 2.77372 2.78730 2.81988 2.82403 2.85236 2.87241 3.06991 3.07507 3.08440 3.09370 3.09578 3.10177 3.10566 3.11489 3.12300 3.13147 3.14155 3.15473 3.16215 3.16482 3.17933 3.18882 3.20725 3.21791 3.29271 3.30276 3.31292 3.32061 3.33167 3.34185 3.34787 3.35769 3.40387 3.67933 3.68972 3.71013 3.71147 3.71928 3.72948 3.75095 3.75519 3.78257 3.90327 3.90938 3.91275 3.92429 3.93057 3.93864 3.94237 3.95033 3.95974 5.00043 5.00595 5.01864 5.02230 5.02470 5.04424 5.05106 5.05965 5.08394 5.35259 5.38353 5.40228 5.42965 5.44452 5.46202 5.47305 5.51155 5.54379 5.64908 5.65623 5.66221 5.66704 5.67406 5.68310 5.74887 5.75690 5.79836 49.88098 49.90996 49.91430 49.91775 49.92331 49.92648 49.93981 49.95255 49.97725 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 -0.749420 0.360721 0.394610 0.383631 0.364023 0.416008 -0.748342 0.368250 -0.768959 0.367132 0.396172 0.389605 -0.749861 0.387668 -0.796553 0.417475 -0.749579 0.319425 -0.749593 0.380471 0.377201 -0.737922 0.337061 0.411413 -0.781651 0.406148 0.354869 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 0.005910 0.016079 -0.012223 0.001830 0.004552 -0.014146 0.008079 0.010553 -0.020634 -0.00000 -9.52657765e-02 -4.08853945e+00 4.84534249e-01 1.01724047e+02 2.51260162e-02 9.95506232e+01 1.08207793e+00 1.89892981e+00 9.71409747e+01 -0.0013 -0.0009 0.0010 0.4077 7.9847 12.5950 39.0848 52.7295 59.9553 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 38.8869 52.6362 59.9538 62.1446 67.0010 71.3580 79.8298 104.5115 161.7107 162.1157 168.2243 183.7599 191.6799 193.4632 202.9769 211.5992 212.5041 219.1390 224.8109 233.7613 238.1729 259.4818 260.3711 263.9907 276.9029 295.8232 418.9029 432.1462 442.9688 472.1273 499.6598 513.5846 536.0574 559.3139 569.5973 597.4139 602.9282 666.3825 675.3987 699.7483 705.0775 712.1640 729.6604 756.3282 762.3346 812.4908 882.0145 908.0677 1599.9835 1603.4175 1609.3605 1617.7839 1625.2353 1628.9987 1645.7539 1652.4696 1655.9668 3239.4929 3267.5366 3395.9889 3424.2168 3432.9194 3458.4262 3473.2825 3485.2734 3496.0496 3543.9525 3552.3351 3561.5367 3583.1194 3824.5084 3831.3939 3834.6714 3834.7938 3836.4635 5.5325 6.4949 6.6661 7.0736 6.7958 6.1998 6.7502 7.3989 1.8583 2.4050 2.3005 4.9156 5.5858 4.3053 4.5542 3.4406 3.4598 3.3906 5.1757 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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:1.0142,-1.4222,-1.6997;1.2746,-2.1341,-2.2967;.9329,-1.8226,-.8046;-2.1051,.1915,-.5707;3.3812,.8658,-1.3178;-1.0039,-2.288,1.2805;1.5626,.3752,1.6318;1.9878,.5939,.7788;-1.1154,.3911,-2.0803;-.6568,1.2156,-1.8132;.7464,.9179,1.6445;-.4229,-.2951,-2.0088;2.4744,.8107,-.9933;2.09,-.011,-1.3694;-2.5635,.1959,.2986;-2.3922,-.6903,.6845;-1.9737,-2.2717,1.4408;-2.3305,-2.9926,.9078;.3153,2.6046,-1.0536;-.0441,2.4847,-.1526;1.1472,2.092,-1.0534;.729,-2.114,.9441;1.3026,-2.7779,1.3469;1.047,-1.2358,1.278;-.772,1.8803,1.4446;-1.4936,1.2855,1.1187;-1.1565,2.4296,2.1381; Gaussian 16 30-Sep-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:1.0142,-1.4222,-1.6997;1.2746,-2.1341,-2.2967;.9329,-1.8226,-.8046;-2.1051,.1915,-.5707;3.3812,.8658,-1.3178;-1.0039,-2.288,1.2805;1.5626,.3752,1.6318;1.9878,.5939,.7788;-1.1154,.3911,-2.0803;-.6568,1.2156,-1.8132;.7464,.9179,1.6445;-.4229,-.2951,-2.0088;2.4744,.8107,-.9933;2.09,-.011,-1.3694;-2.5635,.1959,.2986;-2.3922,-.6903,.6845;-1.9737,-2.2717,1.4408;-2.3305,-2.9926,.9078;.3153,2.6046,-1.0536;-.0441,2.4847,-.1526;1.1472,2.092,-1.0534;.729,-2.114,.9441;1.3026,-2.778,1.3469;1.047,-1.2358,1.278;-.772,1.8803,1.4446;-1.4936,1.2855,1.1187;-1.1565,2.4296,2.1381; 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 CONF157 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 45 611.5512599130 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) -0.0260705311 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964900 0.000000 0.983921 1.562112 0.000000 3.688986 4.450834 3.652439 0.000000 3.314114 3.794085 3.672210 5.577834 0.000000 3.701875 4.244036 2.883622 3.284404 5.993861 0.000000 3.824902 4.670354 3.341057 4.282096 3.499724 3.715160 0.000000 3.339941 4.172411 3.075624 4.328311 2.531993 4.184160 0.977924 0.000000 2.822786 3.483626 3.274614 1.816089 4.585426 4.299392 4.577240 4.224289 0.000000 3.124573 3.896718 3.574160 2.165663 4.083273 4.686812 4.183240 3.754723 0.980527 0.000000 4.090400 5.012656 3.680102 3.683186 3.964859 3.670629 0.980211 1.547722 4.197372 3.743421 0.000000 1.852354 2.519201 2.370950 2.265973 4.036908 3.889551 4.200640 3.791071 0.977510 1.541162 4.023125 0.000000 2.759873 3.436573 3.057145 4.640391 0.964741 5.183650 2.812841 1.850366 3.774099 3.261907 3.155204 3.263176 0.000000 1.804959 2.456050 2.222588 4.275222 1.561617 4.666786 3.071566 2.234052 3.307775 3.040728 3.428093 2.608490 0.982041 0.000000 4.405838 5.186105 4.185200 0.982758 6.196870 3.092923 4.339842 4.593814 2.791797 3.022402 3.645341 3.185478 5.237085 4.947735 0.000000 4.221784 4.941411 3.815156 1.560560 6.305757 2.198931 4.203914 4.565327 3.231618 3.589167 3.654977 3.359741 5.362011 4.976929 0.981603 0.000000 4.417246 4.953753 3.700233 3.182896 6.791833 0.983117 4.421301 4.933939 4.497265 4.948129 4.196932 4.267522 5.933937 5.433415 2.782387 1.802269 0.000000 4.522408 4.899257 3.866616 3.517860 7.243214 1.547720 5.198314 5.614957 4.674888 5.283365 5.030158 4.407021 6.416090 5.797980 3.254555 2.313988 0.964965 0.000000 4.137786 4.992097 4.477026 3.451776 3.534577 5.579077 3.706440 3.193360 2.828534 1.857770 3.211084 3.141009 2.807717 3.176583 3.989756 4.605216 5.936394 6.494375 0.000000 4.333333 5.260219 4.464620 3.111450 3.963830 5.074816 3.196267 2.927681 3.040830 2.177945 2.511947 3.364001 3.138799 3.501982 3.433591 4.036675 5.374591 6.029389 0.977446 0.000000 3.575596 4.407010 3.928341 3.797618 2.562147 5.409100 3.214112 2.511504 3.011057 2.144621 2.969533 3.012666 1.845748 2.326227 4.380884 4.825793 5.916341 6.464819 0.977113 1.544323 0.000000 2.747631 3.286471 1.784493 3.954969 4.585767 1.773796 2.713594 2.990768 4.338665 4.539694 3.111758 3.654421 3.918365 3.409875 4.073429 3.440379 2.752502 3.183387 5.140758 4.790497 4.674956 0.000000 3.347058 3.700141 2.382924 4.909899 4.969677 2.358916 3.176612 3.487392 5.256908 5.456503 3.749277 4.516922 4.441612 3.956560 4.988955 4.295217 3.316545 3.665864 5.975743 5.635456 5.431583 0.965474 0.000000 2.983701 3.692866 2.166704 3.923063 4.074740 2.305012 1.728085 2.117171 4.312867 4.297388 2.205243 3.721385 3.374101 3.097905 4.005593 3.532407 3.197532 3.825040 4.552039 4.132796 4.064491 0.991849 1.564687 0.000000 4.897295 5.856727 4.655834 2.947983 5.090097 4.177932 2.783998 3.116771 3.841922 3.326887 1.808804 4.096378 4.198337 4.436951 2.712965 3.132220 4.322441 5.144195 2.819226 1.856399 3.157222 4.296239 5.100273 3.612006 0.000000 4.643725 5.569724 4.387161 2.103524 5.465947 3.610510 3.229908 3.565643 3.343121 3.049759 2.330108 3.664162 4.520033 4.551245 1.733370 2.213550 3.603920 4.364348 3.119501 2.270531 3.513143 4.065346 4.937888 3.582897 0.990316 0.000000 5.854669 6.812147 5.577300 3.639541 5.914402 4.797304 3.445408 3.886425 4.685269 4.163662 2.479979 5.015884 5.060631 5.366492 3.217565 3.656975 4.822487 5.682650 3.519115 2.547133 3.950562 5.062119 5.813103 4.362418 0.964659 1.568972 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:.4263,-1.9316,-1.4326;.3819,-2.6948,-2.0212;-.2703,-2.0628,-.7502;-.9569,1.4849,-1.2816;3.2321,-1.8276,.3281;-2.6804,-.8459,.2625;.5076,-.608,2.1551;1.2827,-.8366,1.6044;.4407,.7835,-2.205;1.1497,1.1031,-1.6078;.3458,.3404,1.9679;.3956,-.1757,-2.0217;2.49,-1.2156,.2543;1.8761,-1.5962,-.411;-1.6143,1.9001,-.6805;-2.2506,1.1853,-.4619;-3.3448,-.1587,.0328;-3.8083,-.5031,-.7404;2.3357,1.5427,-.247;1.6455,1.8042,.3937;2.5214,.607,-.0356;-1.3395,-1.9322,.6725;-1.5869,-2.756,1.1111;-.7122,-1.4706,1.2866;.11,2.0445,1.409;-.5884,2.063,.7071;-.0706,2.785,2.0003; 0.7981801 0.6602751 0.5769564 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= 2.76D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 314 314 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330494827550 -688.330494828 1 6.859647770181e+02 -2.850476261538e+03 8.646459088358e+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. PT65.600S Fri Sep 30 12:17:12 2022 -19.13198 -19.13127 -19.13088 -19.12663 -19.12250 -19.11531 -19.11260 -19.11201 -19.11035 -1.03101 -1.02057 -1.01962 -1.01355 -1.01031 -1.00350 -0.99770 -0.99539 -0.98661 -0.55156 -0.54202 -0.53861 -0.53304 -0.53104 -0.52507 -0.52268 -0.52096 -0.51734 -0.44657 -0.42641 -0.42169 -0.40939 -0.39726 -0.39186 -0.38596 -0.38355 -0.36652 -0.33433 -0.33116 -0.32780 -0.32580 -0.32007 -0.31864 -0.31741 -0.31477 -0.31040 0.00428 0.04109 0.04373 0.05864 0.07150 0.08419 0.09579 0.10087 0.10715 0.11684 0.12599 0.12949 0.14018 0.14838 0.15040 0.15544 0.15905 0.16371 0.17159 0.17656 0.19459 0.19983 0.20466 0.20951 0.21569 0.22162 0.22518 0.23683 0.24060 0.24711 0.25099 0.25470 0.25954 0.26343 0.26609 0.26764 0.27487 0.27990 0.28376 0.28833 0.29440 0.29702 0.29791 0.30699 0.33620 0.35199 0.37602 0.42177 0.44678 0.45128 0.45986 0.47105 0.48293 0.50255 0.51773 0.53188 0.53723 0.54762 0.55090 0.55511 0.56862 0.57488 0.59802 0.60457 0.60798 0.61789 0.62597 0.63766 0.65280 0.67393 0.68026 0.68786 0.92911 0.93947 0.95951 0.96538 0.97461 0.97834 0.99935 1.01018 1.02316 1.02843 1.03410 1.04190 1.04984 1.05750 1.05966 1.06738 1.07324 1.07649 1.07953 1.08915 1.10535 1.10775 1.12096 1.12210 1.12776 1.13667 1.17206 1.21954 1.23720 1.24845 1.26783 1.27304 1.29169 1.30354 1.31437 1.31990 1.33415 1.33760 1.34323 1.36296 1.38092 1.40085 1.40256 1.40438 1.44692 1.44869 1.45497 1.46086 1.48344 1.48837 1.51813 1.52580 1.55522 1.56898 1.57636 1.58871 1.59843 1.62874 1.63756 1.64440 1.69001 1.69729 1.71037 1.71780 1.74017 1.74678 1.76236 1.77581 1.80158 1.80863 1.82475 1.85505 2.02257 2.04028 2.04803 2.05062 2.06409 2.15836 2.22838 2.24613 2.28424 2.32154 2.33846 2.34828 2.37388 2.37615 2.38196 2.39801 2.43623 2.46102 2.53279 2.54660 2.55663 2.58302 2.61074 2.67219 2.68133 2.69540 2.71012 2.72389 2.73692 2.75198 2.77372 2.78730 2.81988 2.82403 2.85236 2.87241 3.06991 3.07507 3.08440 3.09369 3.09578 3.10177 3.10566 3.11489 3.12300 3.13147 3.14155 3.15473 3.16215 3.16482 3.17933 3.18882 3.20725 3.21791 3.29271 3.30276 3.31292 3.32061 3.33167 3.34185 3.34787 3.35769 3.40387 3.67933 3.68972 3.71013 3.71147 3.71928 3.72948 3.75095 3.75519 3.78257 3.90327 3.90938 3.91275 3.92429 3.93057 3.93864 3.94237 3.95033 3.95974 5.00043 5.00595 5.01864 5.02230 5.02470 5.04424 5.05106 5.05965 5.08394 5.35259 5.38353 5.40228 5.42965 5.44452 5.46202 5.47305 5.51155 5.54379 5.64908 5.65623 5.66221 5.66704 5.67406 5.68310 5.74887 5.75690 5.79836 49.88098 49.90996 49.91430 49.91775 49.92331 49.92648 49.93981 49.95255 49.97725 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 -0.749421 0.360721 0.394610 0.383631 0.364023 0.416008 -0.748342 0.368250 -0.768959 0.367131 0.396172 0.389604 -0.749861 0.387668 -0.796553 0.417475 -0.749579 0.319425 -0.749594 0.380471 0.377201 -0.737922 0.337061 0.411413 -0.781652 0.406148 0.354869 -0.00000 -0.2421 -10.3920 1.2316 10.4676 -63.6858 -45.3607 -70.6076 -1.9522 4.1347 16.7670 -3.8011 14.5240 -10.7229 -1.9522 4.1347 16.7670 12.0524 -71.6561 5.4405 -2.0937 -74.6960 -12.6637 -13.2265 -14.0029 22.1994 2.0106 -1169.7123 -702.1038 -777.8028 -69.6902 119.9112 9.7300 111.5379 -5.0049 117.1211 -337.8219 -303.7931 -180.3520 16.9725 -32.1729 5.6752 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-solo CONF157 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3304948 RMSD=3.380e-09 Dipole=2.8973164,-2.9266976,-0.0027359 Quadrupole=-1.1932483,7.5722773,-6.379029,-4.2836063,-9.1811008,10.4238456 PG=C01 [X(H18O9)] 0 1.0142264964 -1.4222090474 -1.6996588935 0 1.2746488576 -2.1340975031 -2.2966740924 0 0.9328678721 -1.8226000994 -0.8045784425 0 -2.105061649 0.1914959929 -0.570669568 0 3.3812344701 0.8657562353 -1.3177689505 0 -1.0038766746 -2.2879612012 1.2805445008 0 1.5625999071 0.3751627964 1.6317999126 0 1.9877820726 0.5939442295 0.778751774 0 -1.1153699164 0.3910995557 -2.0802548713 0 -0.6567524649 1.2155747222 -1.8131505136 0 0.7464433271 0.9178784815 1.6445388467 0 -0.4229041006 -0.295128058 -2.0087854093 0 2.4743710644 0.8107053701 -0.9932810137 0 2.089999252 -0.0109952964 -1.3694078186 0 -2.5634966846 0.1958958006 0.2986009015 0 -2.3921839615 -0.6902743908 0.6844754619 0 -1.9737031692 -2.2717212463 1.4408298566 0 -2.3304968193 -2.992635592 0.9077842977 0 0.3153294676 2.6046320447 -1.0536199544 0 -0.044148136 2.4847445092 -0.1526182038 0 1.14716361 2.0919898342 -1.0534252205 0 0.7290113274 -2.1139780447 0.9441227645 0 1.3026337117 -2.7779499262 1.3469108062 0 1.0469967373 -1.2358246729 1.2780346364 0 -0.771958769 1.880301463 1.4446160027 0 -1.4935905135 1.2855212878 1.1187159302 0 -1.1565486565 2.4296022893 2.1381048045 Gaussian 16 30-Sep-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:1.0142,-1.4222,-1.6997;1.2746,-2.1341,-2.2967;.9329,-1.8226,-.8046;-2.1051,.1915,-.5707;3.3812,.8658,-1.3178;-1.0039,-2.288,1.2805;1.5626,.3752,1.6318;1.9878,.5939,.7788;-1.1154,.3911,-2.0803;-.6568,1.2156,-1.8132;.7464,.9179,1.6445;-.4229,-.2951,-2.0088;2.4744,.8107,-.9933;2.09,-.011,-1.3694;-2.5635,.1959,.2986;-2.3922,-.6903,.6845;-1.9737,-2.2717,1.4408;-2.3305,-2.9926,.9078;.3153,2.6046,-1.0536;-.0441,2.4847,-.1526;1.1472,2.092,-1.0534;.729,-2.114,.9441;1.3026,-2.778,1.3469;1.047,-1.2358,1.278;-.772,1.8803,1.4446;-1.4936,1.2855,1.1187;-1.1565,2.4296,2.1381; 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 CONF157 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 45 611.5512599130 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) -0.0260705311 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964900 0.000000 0.983921 1.562112 0.000000 3.688986 4.450834 3.652439 0.000000 3.314114 3.794085 3.672210 5.577834 0.000000 3.701875 4.244036 2.883622 3.284404 5.993861 0.000000 3.824902 4.670354 3.341057 4.282096 3.499724 3.715160 0.000000 3.339941 4.172411 3.075624 4.328311 2.531993 4.184160 0.977924 0.000000 2.822786 3.483626 3.274614 1.816089 4.585426 4.299392 4.577240 4.224289 0.000000 3.124573 3.896718 3.574160 2.165663 4.083273 4.686812 4.183240 3.754723 0.980527 0.000000 4.090400 5.012656 3.680102 3.683186 3.964859 3.670629 0.980211 1.547722 4.197372 3.743421 0.000000 1.852354 2.519201 2.370950 2.265973 4.036908 3.889551 4.200640 3.791071 0.977510 1.541162 4.023125 0.000000 2.759873 3.436573 3.057145 4.640391 0.964741 5.183650 2.812841 1.850366 3.774099 3.261907 3.155204 3.263176 0.000000 1.804959 2.456050 2.222588 4.275222 1.561617 4.666786 3.071566 2.234052 3.307775 3.040728 3.428093 2.608490 0.982041 0.000000 4.405838 5.186105 4.185200 0.982758 6.196870 3.092923 4.339842 4.593814 2.791797 3.022402 3.645341 3.185478 5.237085 4.947735 0.000000 4.221784 4.941411 3.815156 1.560560 6.305757 2.198931 4.203914 4.565327 3.231618 3.589167 3.654977 3.359741 5.362011 4.976929 0.981603 0.000000 4.417246 4.953753 3.700233 3.182896 6.791833 0.983117 4.421301 4.933939 4.497265 4.948129 4.196932 4.267522 5.933937 5.433415 2.782387 1.802269 0.000000 4.522408 4.899257 3.866616 3.517860 7.243214 1.547720 5.198314 5.614957 4.674888 5.283365 5.030158 4.407021 6.416090 5.797980 3.254555 2.313988 0.964965 0.000000 4.137786 4.992097 4.477026 3.451776 3.534577 5.579077 3.706440 3.193360 2.828534 1.857770 3.211084 3.141009 2.807717 3.176583 3.989756 4.605216 5.936394 6.494375 0.000000 4.333333 5.260219 4.464620 3.111450 3.963830 5.074816 3.196267 2.927681 3.040830 2.177945 2.511947 3.364001 3.138799 3.501982 3.433591 4.036675 5.374591 6.029389 0.977446 0.000000 3.575596 4.407010 3.928341 3.797618 2.562147 5.409100 3.214112 2.511504 3.011057 2.144621 2.969533 3.012666 1.845748 2.326227 4.380884 4.825793 5.916341 6.464819 0.977113 1.544323 0.000000 2.747631 3.286471 1.784493 3.954969 4.585767 1.773796 2.713594 2.990768 4.338665 4.539694 3.111758 3.654421 3.918365 3.409875 4.073429 3.440379 2.752502 3.183387 5.140758 4.790497 4.674956 0.000000 3.347058 3.700141 2.382924 4.909899 4.969677 2.358916 3.176612 3.487392 5.256908 5.456503 3.749277 4.516922 4.441612 3.956560 4.988955 4.295217 3.316545 3.665864 5.975743 5.635456 5.431583 0.965474 0.000000 2.983701 3.692866 2.166704 3.923063 4.074740 2.305012 1.728085 2.117171 4.312867 4.297388 2.205243 3.721385 3.374101 3.097905 4.005593 3.532407 3.197532 3.825040 4.552039 4.132796 4.064491 0.991849 1.564687 0.000000 4.897295 5.856727 4.655834 2.947983 5.090097 4.177932 2.783998 3.116771 3.841922 3.326887 1.808804 4.096378 4.198337 4.436951 2.712965 3.132220 4.322441 5.144195 2.819226 1.856399 3.157222 4.296239 5.100273 3.612006 0.000000 4.643725 5.569724 4.387161 2.103524 5.465947 3.610510 3.229908 3.565643 3.343121 3.049759 2.330108 3.664162 4.520033 4.551245 1.733370 2.213550 3.603920 4.364348 3.119501 2.270531 3.513143 4.065346 4.937888 3.582897 0.990316 0.000000 5.854669 6.812147 5.577300 3.639541 5.914402 4.797304 3.445408 3.886425 4.685269 4.163662 2.479979 5.015884 5.060631 5.366492 3.217565 3.656975 4.822487 5.682650 3.519115 2.547133 3.950562 5.062119 5.813103 4.362418 0.964659 1.568972 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:.4263,-1.9316,-1.4326;.3819,-2.6948,-2.0212;-.2703,-2.0628,-.7502;-.9569,1.4849,-1.2816;3.2321,-1.8276,.3281;-2.6804,-.8459,.2625;.5076,-.608,2.1551;1.2827,-.8366,1.6044;.4407,.7835,-2.205;1.1497,1.1031,-1.6078;.3458,.3404,1.9679;.3956,-.1757,-2.0217;2.49,-1.2156,.2543;1.8761,-1.5962,-.411;-1.6143,1.9001,-.6805;-2.2506,1.1853,-.4619;-3.3448,-.1587,.0328;-3.8083,-.5031,-.7404;2.3357,1.5427,-.247;1.6455,1.8042,.3937;2.5214,.607,-.0356;-1.3395,-1.9322,.6725;-1.5869,-2.756,1.1111;-.7122,-1.4706,1.2866;.11,2.0445,1.409;-.5884,2.063,.7071;-.0706,2.785,2.0003; 0.7981801 0.6602751 0.5769564 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= 2.76D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 315 314 314 315 315 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -688.330494827550 -688.330494828 1 6.859647770181e+02 -2.850476261538e+03 8.646459088358e+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 7.7435 160.11 0.0225 0.000 45 46 0.69030 -688.045925209 2 Singlet-A 7.8539 157.86 0.0228 0.000 42 46 -0.22162 44 46 0.64531 3 Singlet-A 7.9122 156.70 0.0138 0.000 42 46 -0.24919 43 46 0.64001 4 Singlet-A 7.9195 156.56 0.0766 0.000 41 46 -0.19364 42 46 0.55498 43 46 0.24557 44 46 0.22507 5 Singlet-A 7.9524 155.91 0.0731 0.000 41 46 0.63042 41 47 0.15431 42 46 0.23056 6 Singlet-A 8.0752 153.54 0.0293 0.000 39 46 -0.23747 40 46 0.61790 7 Singlet-A 8.1120 152.84 0.0212 0.000 38 46 0.15169 39 46 0.61442 40 46 0.22378 40 48 0.12776 8 Singlet-A 8.2318 150.62 0.2257 0.000 37 46 -0.19123 38 46 0.62511 39 46 -0.10257 40 46 -0.12108 9 Singlet-A 8.2727 149.87 0.0952 0.000 37 46 0.65077 37 48 -0.10315 38 46 0.17608 10 Singlet-A 8.8497 140.10 0.0096 0.000 44 46 0.10228 45 47 0.66847 45 48 -0.12581 11 Singlet-A 8.8734 139.73 0.0118 0.000 43 48 -0.10179 45 47 0.12511 45 48 0.66016 12 Singlet-A 8.9167 139.05 0.0228 0.000 41 46 -0.20703 41 47 0.58119 41 50 0.18371 42 47 -0.15466 45 48 0.11022 13 Singlet-A 8.9512 138.51 0.0307 0.000 44 47 0.51028 44 48 -0.41417 14 Singlet-A 8.9672 138.26 0.0100 0.000 40 48 0.10473 43 48 0.10242 44 47 0.41535 44 48 0.48807 15 Singlet-A 9.0259 137.37 0.0064 0.000 36 46 -0.12967 41 47 0.11854 42 47 0.54343 43 47 0.26999 43 48 -0.18918 16 Singlet-A 9.0467 137.05 0.0047 0.000 40 48 0.13143 42 47 0.24649 43 47 -0.21800 43 48 0.54347 44 48 -0.12069 17 Singlet-A 9.0562 136.91 0.0066 0.000 42 47 -0.15272 43 47 0.58086 43 48 0.26448 44 47 -0.12380 44 48 -0.10922 18 Singlet-A 9.0620 136.82 0.0182 0.000 39 48 -0.17003 40 46 0.10816 40 48 -0.29382 41 48 0.24564 42 47 0.18858 42 48 0.45027 44 48 0.15162 19 Singlet-A 9.0796 136.55 0.0177 0.000 39 46 -0.11870 39 48 0.14100 40 48 0.33267 41 48 -0.12758 42 48 0.49071 43 48 -0.17351 20 Singlet-A 9.1366 135.70 0.0254 0.000 36 46 0.15563 38 46 0.12734 38 47 0.26300 38 48 0.11765 38 50 -0.11894 39 47 -0.19333 40 46 0.10749 40 47 0.45771 42 47 -0.11228 42 48 -0.12106 PT3657.300S Fri Sep 30 12:24:50 2022 -19.13198 -19.13127 -19.13088 -19.12663 -19.12250 -19.11531 -19.11260 -19.11201 -19.11035 -1.03101 -1.02057 -1.01962 -1.01355 -1.01031 -1.00350 -0.99770 -0.99539 -0.98661 -0.55156 -0.54202 -0.53861 -0.53304 -0.53104 -0.52507 -0.52268 -0.52096 -0.51734 -0.44657 -0.42641 -0.42169 -0.40939 -0.39726 -0.39186 -0.38596 -0.38355 -0.36652 -0.33433 -0.33116 -0.32780 -0.32580 -0.32007 -0.31864 -0.31741 -0.31477 -0.31040 0.00428 0.04109 0.04373 0.05864 0.07150 0.08419 0.09579 0.10087 0.10715 0.11684 0.12599 0.12949 0.14018 0.14838 0.15040 0.15544 0.15905 0.16371 0.17159 0.17656 0.19459 0.19983 0.20466 0.20951 0.21569 0.22162 0.22518 0.23683 0.24060 0.24711 0.25099 0.25470 0.25954 0.26343 0.26609 0.26764 0.27487 0.27990 0.28376 0.28833 0.29440 0.29702 0.29791 0.30699 0.33620 0.35199 0.37602 0.42177 0.44678 0.45128 0.45986 0.47105 0.48293 0.50255 0.51773 0.53188 0.53723 0.54762 0.55090 0.55511 0.56862 0.57488 0.59802 0.60457 0.60798 0.61789 0.62597 0.63766 0.65280 0.67393 0.68026 0.68786 0.92911 0.93947 0.95951 0.96538 0.97461 0.97834 0.99935 1.01018 1.02316 1.02843 1.03410 1.04190 1.04984 1.05750 1.05966 1.06738 1.07324 1.07649 1.07953 1.08915 1.10535 1.10775 1.12096 1.12210 1.12776 1.13667 1.17206 1.21954 1.23720 1.24845 1.26783 1.27304 1.29169 1.30354 1.31437 1.31990 1.33415 1.33760 1.34323 1.36296 1.38092 1.40085 1.40256 1.40438 1.44692 1.44869 1.45497 1.46086 1.48344 1.48837 1.51813 1.52580 1.55522 1.56898 1.57636 1.58871 1.59843 1.62874 1.63756 1.64440 1.69001 1.69729 1.71037 1.71780 1.74017 1.74678 1.76236 1.77581 1.80158 1.80863 1.82475 1.85505 2.02257 2.04028 2.04803 2.05062 2.06409 2.15836 2.22838 2.24613 2.28424 2.32154 2.33846 2.34828 2.37388 2.37615 2.38196 2.39801 2.43623 2.46102 2.53279 2.54660 2.55663 2.58302 2.61074 2.67219 2.68133 2.69540 2.71012 2.72389 2.73692 2.75198 2.77372 2.78730 2.81988 2.82403 2.85236 2.87241 3.06991 3.07507 3.08440 3.09369 3.09578 3.10177 3.10566 3.11489 3.12300 3.13147 3.14155 3.15473 3.16215 3.16482 3.17933 3.18882 3.20725 3.21791 3.29271 3.30276 3.31292 3.32061 3.33167 3.34185 3.34787 3.35769 3.40387 3.67933 3.68972 3.71013 3.71147 3.71928 3.72948 3.75095 3.75519 3.78257 3.90327 3.90938 3.91275 3.92429 3.93057 3.93864 3.94237 3.95033 3.95974 5.00043 5.00595 5.01864 5.02230 5.02470 5.04424 5.05106 5.05965 5.08394 5.35259 5.38353 5.40228 5.42965 5.44452 5.46202 5.47305 5.51155 5.54379 5.64908 5.65623 5.66221 5.66704 5.67406 5.68310 5.74887 5.75690 5.79836 49.88098 49.90996 49.91430 49.91775 49.92331 49.92648 49.93981 49.95255 49.97725 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 -0.749421 0.360721 0.394610 0.383631 0.364023 0.416008 -0.748342 0.368250 -0.768959 0.367131 0.396172 0.389604 -0.749861 0.387668 -0.796553 0.417475 -0.749579 0.319425 -0.749594 0.380471 0.377201 -0.737922 0.337061 0.411413 -0.781652 0.406148 0.354869 -0.00000 -0.2421 -10.3920 1.2316 10.4676 -63.6858 -45.3607 -70.6076 -1.9522 4.1347 16.7670 -3.8011 14.5240 -10.7229 -1.9522 4.1347 16.7670 12.0524 -71.6561 5.4405 -2.0937 -74.6960 -12.6637 -13.2265 -14.0029 22.1994 2.0106 -1169.7123 -702.1038 -777.8028 -69.6902 119.9112 9.7300 111.5379 -5.0049 117.1211 -337.8219 -303.7931 -180.3520 16.9725 -32.1729 5.6752 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-solo CONF157 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3304948 RMSD=3.380e-09 PG=C01 [X(H18O9)] 0 1.0142264964 -1.4222090474 -1.6996588935 0 1.2746488576 -2.1340975031 -2.2966740924 0 0.9328678721 -1.8226000994 -0.8045784425 0 -2.105061649 0.1914959929 -0.570669568 0 3.3812344701 0.8657562353 -1.3177689505 0 -1.0038766746 -2.2879612012 1.2805445008 0 1.5625999071 0.3751627964 1.6317999126 0 1.9877820726 0.5939442295 0.778751774 0 -1.1153699164 0.3910995557 -2.0802548713 0 -0.6567524649 1.2155747222 -1.8131505136 0 0.7464433271 0.9178784815 1.6445388467 0 -0.4229041006 -0.295128058 -2.0087854093 0 2.4743710644 0.8107053701 -0.9932810137 0 2.089999252 -0.0109952964 -1.3694078186 0 -2.5634966846 0.1958958006 0.2986009015 0 -2.3921839615 -0.6902743908 0.6844754619 0 -1.9737031692 -2.2717212463 1.4408298566 0 -2.3304968193 -2.992635592 0.9077842977 0 0.3153294676 2.6046320447 -1.0536199544 0 -0.044148136 2.4847445092 -0.1526182038 0 1.14716361 2.0919898342 -1.0534252205 0 0.7290113274 -2.1139780447 0.9441227645 0 1.3026337117 -2.7779499262 1.3469108062 0 1.0469967373 -1.2358246729 1.2780346364 0 -0.771958769 1.880301463 1.4446160027 0 -1.4935905135 1.2855212878 1.1187159302 0 -1.1565486565 2.4296022893 2.1381048045 Gaussian 16 30-Sep-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:1.0142,-1.4222,-1.6997;1.2746,-2.1341,-2.2967;.9329,-1.8226,-.8046;-2.1051,.1915,-.5707;3.3812,.8658,-1.3178;-1.0039,-2.288,1.2805;1.5626,.3752,1.6318;1.9878,.5939,.7788;-1.1154,.3911,-2.0803;-.6568,1.2156,-1.8132;.7464,.9179,1.6445;-.4229,-.2951,-2.0088;2.4744,.8107,-.9933;2.09,-.011,-1.3694;-2.5635,.1959,.2986;-2.3922,-.6903,.6845;-1.9737,-2.2717,1.4408;-2.3305,-2.9926,.9078;.3153,2.6046,-1.0536;-.0441,2.4847,-.1526;1.1472,2.092,-1.0534;.729,-2.114,.9441;1.3026,-2.778,1.3469;1.047,-1.2358,1.278;-.772,1.8803,1.4446;-1.4936,1.2855,1.1187;-1.1565,2.4296,2.1381; 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 CONF157 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 45 611.5512599130 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) -0.0260705311 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.964900 0.000000 0.983921 1.562112 0.000000 3.688986 4.450834 3.652439 0.000000 3.314114 3.794085 3.672210 5.577834 0.000000 3.701875 4.244036 2.883622 3.284404 5.993861 0.000000 3.824902 4.670354 3.341057 4.282096 3.499724 3.715160 0.000000 3.339941 4.172411 3.075624 4.328311 2.531993 4.184160 0.977924 0.000000 2.822786 3.483626 3.274614 1.816089 4.585426 4.299392 4.577240 4.224289 0.000000 3.124573 3.896718 3.574160 2.165663 4.083273 4.686812 4.183240 3.754723 0.980527 0.000000 4.090400 5.012656 3.680102 3.683186 3.964859 3.670629 0.980211 1.547722 4.197372 3.743421 0.000000 1.852354 2.519201 2.370950 2.265973 4.036908 3.889551 4.200640 3.791071 0.977510 1.541162 4.023125 0.000000 2.759873 3.436573 3.057145 4.640391 0.964741 5.183650 2.812841 1.850366 3.774099 3.261907 3.155204 3.263176 0.000000 1.804959 2.456050 2.222588 4.275222 1.561617 4.666786 3.071566 2.234052 3.307775 3.040728 3.428093 2.608490 0.982041 0.000000 4.405838 5.186105 4.185200 0.982758 6.196870 3.092923 4.339842 4.593814 2.791797 3.022402 3.645341 3.185478 5.237085 4.947735 0.000000 4.221784 4.941411 3.815156 1.560560 6.305757 2.198931 4.203914 4.565327 3.231618 3.589167 3.654977 3.359741 5.362011 4.976929 0.981603 0.000000 4.417246 4.953753 3.700233 3.182896 6.791833 0.983117 4.421301 4.933939 4.497265 4.948129 4.196932 4.267522 5.933937 5.433415 2.782387 1.802269 0.000000 4.522408 4.899257 3.866616 3.517860 7.243214 1.547720 5.198314 5.614957 4.674888 5.283365 5.030158 4.407021 6.416090 5.797980 3.254555 2.313988 0.964965 0.000000 4.137786 4.992097 4.477026 3.451776 3.534577 5.579077 3.706440 3.193360 2.828534 1.857770 3.211084 3.141009 2.807717 3.176583 3.989756 4.605216 5.936394 6.494375 0.000000 4.333333 5.260219 4.464620 3.111450 3.963830 5.074816 3.196267 2.927681 3.040830 2.177945 2.511947 3.364001 3.138799 3.501982 3.433591 4.036675 5.374591 6.029389 0.977446 0.000000 3.575596 4.407010 3.928341 3.797618 2.562147 5.409100 3.214112 2.511504 3.011057 2.144621 2.969533 3.012666 1.845748 2.326227 4.380884 4.825793 5.916341 6.464819 0.977113 1.544323 0.000000 2.747631 3.286471 1.784493 3.954969 4.585767 1.773796 2.713594 2.990768 4.338665 4.539694 3.111758 3.654421 3.918365 3.409875 4.073429 3.440379 2.752502 3.183387 5.140758 4.790497 4.674956 0.000000 3.347058 3.700141 2.382924 4.909899 4.969677 2.358916 3.176612 3.487392 5.256908 5.456503 3.749277 4.516922 4.441612 3.956560 4.988955 4.295217 3.316545 3.665864 5.975743 5.635456 5.431583 0.965474 0.000000 2.983701 3.692866 2.166704 3.923063 4.074740 2.305012 1.728085 2.117171 4.312867 4.297388 2.205243 3.721385 3.374101 3.097905 4.005593 3.532407 3.197532 3.825040 4.552039 4.132796 4.064491 0.991849 1.564687 0.000000 4.897295 5.856727 4.655834 2.947983 5.090097 4.177932 2.783998 3.116771 3.841922 3.326887 1.808804 4.096378 4.198337 4.436951 2.712965 3.132220 4.322441 5.144195 2.819226 1.856399 3.157222 4.296239 5.100273 3.612006 0.000000 4.643725 5.569724 4.387161 2.103524 5.465947 3.610510 3.229908 3.565643 3.343121 3.049759 2.330108 3.664162 4.520033 4.551245 1.733370 2.213550 3.603920 4.364348 3.119501 2.270531 3.513143 4.065346 4.937888 3.582897 0.990316 0.000000 5.854669 6.812147 5.577300 3.639541 5.914402 4.797304 3.445408 3.886425 4.685269 4.163662 2.479979 5.015884 5.060631 5.366492 3.217565 3.656975 4.822487 5.682650 3.519115 2.547133 3.950562 5.062119 5.813103 4.362418 0.964659 1.568972 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:.4263,-1.9316,-1.4326;.3819,-2.6948,-2.0212;-.2703,-2.0628,-.7502;-.9569,1.4849,-1.2816;3.2321,-1.8276,.3281;-2.6804,-.8459,.2625;.5076,-.608,2.1551;1.2827,-.8366,1.6044;.4407,.7835,-2.205;1.1497,1.1031,-1.6078;.3458,.3404,1.9679;.3956,-.1757,-2.0217;2.49,-1.2156,.2543;1.8761,-1.5962,-.411;-1.6143,1.9001,-.6805;-2.2506,1.1853,-.4619;-3.3448,-.1587,.0328;-3.8083,-.5031,-.7404;2.3357,1.5427,-.247;1.6455,1.8042,.3937;2.5214,.607,-.0356;-1.3395,-1.9322,.6725;-1.5869,-2.756,1.1111;-.7122,-1.4706,1.2866;.11,2.0445,1.409;-.5884,2.063,.7071;-.0706,2.785,2.0003; 0.7981801 0.6602751 0.5769564 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= 1.45D-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 -688.337576993394 -688.354403558598 -0.016826565204 -688.354474598132 -0.000071039534 -688.354487425847 -0.000012827715 -688.354494355500 -0.000006929652 -688.354494411511 -0.000000056011 -688.354494421268 -0.000000009758 -688.354494421673 -0.000000000404 -688.354494422 8 6.859036199032e+02 -2.850668107656e+03 8.648749124749e+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. PT1142.500S Fri Sep 30 12:27:14 2022 -19.13177 -19.13092 -19.13068 -19.12632 -19.12236 -19.11527 -19.11259 -19.11184 -19.11010 -1.03016 -1.01969 -1.01873 -1.01266 -1.00931 -1.00243 -0.99663 -0.99435 -0.98549 -0.55060 -0.54100 -0.53757 -0.53203 -0.52999 -0.52404 -0.52164 -0.51989 -0.51620 -0.44666 -0.42642 -0.42179 -0.40938 -0.39746 -0.39205 -0.38613 -0.38370 -0.36677 -0.33457 -0.33141 -0.32801 -0.32608 -0.32033 -0.31889 -0.31759 -0.31504 -0.31062 0.00311 0.03953 0.04172 0.05710 0.06950 0.08246 0.09438 0.09950 0.10641 0.11583 0.12479 0.12862 0.13813 0.14662 0.14917 0.15399 0.15715 0.16246 0.17022 0.17447 0.19254 0.19637 0.20234 0.20610 0.21316 0.21772 0.22052 0.23187 0.23611 0.24349 0.24544 0.25159 0.25731 0.25966 0.26166 0.26504 0.27112 0.27419 0.28029 0.28563 0.29146 0.29260 0.29455 0.30325 0.32202 0.33880 0.36274 0.39735 0.41979 0.43182 0.43746 0.45457 0.46142 0.47375 0.48738 0.49708 0.50434 0.51245 0.51481 0.51804 0.52428 0.53534 0.53980 0.54572 0.55733 0.56618 0.56809 0.57581 0.58810 0.59665 0.60962 0.62928 0.63350 0.65508 0.65712 0.66995 0.67766 0.68270 0.69452 0.69647 0.70614 0.72228 0.73073 0.73826 0.75703 0.77634 0.79180 0.80352 0.81128 0.82887 0.83602 0.84325 0.84965 0.85362 0.87046 0.87448 0.87829 0.88106 0.88525 0.89291 0.89933 0.90438 0.91387 0.92183 0.92775 0.93623 0.93887 0.94456 0.95266 0.96649 0.97237 0.98072 0.99750 1.00548 1.00947 1.01787 1.02065 1.03208 1.03423 1.03593 1.04206 1.04504 1.05603 1.07587 1.07822 1.08842 1.09314 1.09968 1.10818 1.11712 1.12181 1.12893 1.13516 1.15434 1.15903 1.16794 1.18099 1.20169 1.20462 1.21419 1.22101 1.23596 1.24089 1.25047 1.26230 1.27858 1.28786 1.30076 1.31781 1.32193 1.32668 1.33834 1.35308 1.35767 1.36608 1.38498 1.40401 1.40578 1.42597 1.43263 1.43980 1.45528 1.47451 1.48814 1.50473 1.51563 1.52697 1.53083 1.54603 1.55394 1.57023 1.57993 1.58661 1.59603 1.60287 1.62493 1.64955 1.67151 1.68760 1.71574 1.73540 1.75154 1.77229 1.78721 1.80209 1.83536 1.87678 1.88649 1.92116 1.95294 1.99301 2.04498 2.05989 2.07770 2.09556 2.10664 2.13763 2.20588 2.22067 2.22951 2.25311 2.25792 2.27183 2.29251 2.33803 2.35068 2.36446 2.70541 2.70966 2.72530 2.73450 2.75831 2.76105 2.77575 2.78068 2.78869 2.81296 2.83162 2.85874 2.87537 2.90513 2.93963 2.97033 2.99121 3.04861 3.10161 3.11596 3.12792 3.16240 3.17108 3.17944 3.20510 3.21690 3.22347 3.24653 3.25349 3.27075 3.28039 3.29951 3.30894 3.32375 3.35152 3.36725 3.37004 3.37625 3.37972 3.38925 3.40695 3.42056 3.42253 3.42750 3.44056 3.44992 3.46072 3.46805 3.48020 3.48551 3.50168 3.50380 3.51416 3.51518 3.53029 3.53195 3.55572 3.56025 3.57608 3.58656 3.60716 3.62003 3.64559 3.79449 3.80415 3.84326 3.84874 3.88065 3.88616 3.93284 3.96951 3.99561 4.01244 4.01738 4.03104 4.04705 4.07400 4.10260 4.11969 4.14503 4.15635 4.16655 4.19331 4.20026 4.21003 4.22446 4.23782 4.25355 4.26845 4.28823 4.31209 4.32345 4.35151 4.36065 4.38501 4.39510 4.40736 4.42409 4.43917 4.63486 4.64048 4.64350 4.65337 4.65749 4.68796 4.75368 4.77233 4.80849 4.83478 4.84680 4.85249 4.86837 4.87793 4.89197 4.90018 4.91693 4.93059 5.01968 5.03950 5.04393 5.04878 5.06328 5.13058 5.15202 5.15963 5.18662 5.19134 5.20302 5.21236 5.21861 5.23147 5.25232 5.26422 5.26797 5.27744 5.27993 5.30786 5.31335 5.31404 5.33006 5.33732 5.34137 5.34950 5.36676 5.36819 5.37331 5.39464 5.40136 5.41294 5.41595 5.42501 5.43146 5.44373 5.44950 5.45465 5.45898 5.46897 5.48374 5.51787 5.54022 5.54993 5.55249 5.57546 5.58094 5.58182 5.59689 5.60042 5.60230 5.61177 5.62725 5.63972 5.65455 5.67434 5.68730 5.70654 5.71454 5.74198 5.75633 5.77119 5.77997 5.78599 5.80044 5.83346 5.84832 5.88076 5.89275 5.92526 5.94982 5.96658 6.93987 6.94677 6.95585 6.97756 6.99126 6.99598 7.00055 7.00517 7.01897 7.02455 7.03828 7.06559 7.06912 7.07617 7.11220 7.11493 7.13083 7.18816 14.36339 14.37189 14.37411 14.37932 14.38070 14.38459 14.38978 14.39403 14.39822 14.39917 14.40254 14.41027 14.41266 14.42444 14.43550 14.44160 14.44962 14.45746 14.46207 14.47203 14.47518 14.48115 14.48541 14.49542 14.49872 14.50580 14.52229 14.67041 14.67615 14.67829 14.68321 14.68486 14.69567 14.70279 14.70717 14.72083 15.04522 15.05925 15.06422 15.06785 15.07115 15.07296 15.08174 15.08834 15.09133 50.00762 50.02190 50.03350 50.03991 50.04377 50.06710 50.08156 50.09077 50.10864 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 -0.741734 0.315238 0.447021 0.439222 0.320733 0.494727 -0.852131 0.402031 -0.830628 0.409242 0.435534 0.408140 -0.713393 0.415384 -0.895830 0.459568 -0.807618 0.296249 -0.813822 0.400462 0.392936 -0.786338 0.297484 0.494980 -0.773065 0.470464 0.315144 -0.00000 -0.2506 -10.0315 1.2113 10.1075 -62.8774 -44.9506 -69.5680 -1.9800 3.8612 16.2026 -3.7454 14.1814 -10.4360 -1.9800 3.8612 16.2026 11.8270 -68.7933 5.2673 -2.0764 -71.8946 -12.1723 -12.9319 -13.5559 21.3838 1.7092 -1156.1562 -698.5186 -765.0839 -70.1446 115.8579 9.9324 108.6545 -5.2082 113.1746 -333.8918 -303.0162 -178.3148 15.3862 -31.9869 5.4897 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA LAMSABHI 30-Sep-2022 0 Single Point 9Agua-solo CONF157 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.3544944 RMSD=7.510e-09 Dipole=2.7960877,-2.8275696,0.0081369 Quadrupole=-1.122142,7.2551898,-6.1330479,-4.2592276,-8.9498814,10.0540419 PG=C01 [X(H18O9)] 0 1.0142264964 -1.4222090474 -1.6996588935 0 1.2746488576 -2.1340975031 -2.2966740924 0 0.9328678721 -1.8226000994 -0.8045784425 0 -2.105061649 0.1914959929 -0.570669568 0 3.3812344701 0.8657562353 -1.3177689505 0 -1.0038766746 -2.2879612012 1.2805445008 0 1.5625999071 0.3751627964 1.6317999126 0 1.9877820726 0.5939442295 0.778751774 0 -1.1153699164 0.3910995557 -2.0802548713 0 -0.6567524649 1.2155747222 -1.8131505136 0 0.7464433271 0.9178784815 1.6445388467 0 -0.4229041006 -0.295128058 -2.0087854093 0 2.4743710644 0.8107053701 -0.9932810137 0 2.089999252 -0.0109952964 -1.3694078186 0 -2.5634966846 0.1958958006 0.2986009015 0 -2.3921839615 -0.6902743908 0.6844754619 0 -1.9737031692 -2.2717212463 1.4408298566 0 -2.3304968193 -2.992635592 0.9077842977 0 0.3153294676 2.6046320447 -1.0536199544 0 -0.044148136 2.4847445092 -0.1526182038 0 1.14716361 2.0919898342 -1.0534252205 0 0.7290113274 -2.1139780447 0.9441227645 0 1.3026337117 -2.7779499262 1.3469108062 0 1.0469967373 -1.2358246729 1.2780346364 0 -0.771958769 1.880301463 1.4446160027 0 -1.4935905135 1.2855212878 1.1187159302 0 -1.1565486565 2.4296022893 2.1381048045